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 19:38:00 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = MT amorphous(poly(oxydiphenylene_pyromellitide)) from job 738 (test-3) 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 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_pyromel 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= 445 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_pyromel POSCAR = MT amorphous(poly(oxydiphenylene_pyromel 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 99 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 691454. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 25574. kBytes fftplans : 94700. kBytes grid : 213561. kBytes one-center: 605. kBytes wavefun : 327014. 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 1776 (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 : 890 total energy-change (2. order) : 0.3971794E+04 (-0.2890268E+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 = -6705.56304778 -Hartree energ DENC = -20350.65775292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2456.77097200 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = -0.05899191 eigenvalues EBANDS = -2488.75213598 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3971.79398472 eV energy without entropy = 3971.85297663 energy(sigma->0) = 3971.81364869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1132 total energy-change (2. order) :-0.5019874E+04 (-0.4838777E+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 = -6705.56304778 -Hartree energ DENC = -20350.65775292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2456.77097200 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = 0.03341761 eigenvalues EBANDS = -7508.71874539 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1048.08021516 eV energy without entropy = -1048.11363277 energy(sigma->0) = -1048.09135436 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1036 total energy-change (2. order) :-0.4771495E+03 (-0.4719008E+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 = -6705.56304778 -Hartree energ DENC = -20350.65775292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2456.77097200 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = 0.05947607 eigenvalues EBANDS = -7985.89428473 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1525.22969605 eV energy without entropy = -1525.28917212 energy(sigma->0) = -1525.24952140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1092 total energy-change (2. order) :-0.1225600E+02 (-0.1220325E+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 = -6705.56304778 -Hartree energ DENC = -20350.65775292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2456.77097200 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = 0.06074503 eigenvalues EBANDS = -7998.15155775 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1537.48570010 eV energy without entropy = -1537.54644513 energy(sigma->0) = -1537.50594844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 1108 total energy-change (2. order) :-0.3816863E+00 (-0.3810270E+00) number of electron 692.0000005 magnetization augmentation part 32.9756973 magnetization Broyden mixing: rms(total) = 0.62414E+01 rms(broyden)= 0.62350E+01 rms(prec ) = 0.72124E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6705.56304778 -Hartree energ DENC = -20350.65775292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2456.77097200 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = 0.06077840 eigenvalues EBANDS = -7998.53327737 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1537.86738635 eV energy without entropy = -1537.92816475 energy(sigma->0) = -1537.88764582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 996 total energy-change (2. order) : 0.8968221E+02 (-0.1737377E+02) number of electron 692.0000017 magnetization augmentation part 29.7686422 magnetization Broyden mixing: rms(total) = 0.33979E+01 rms(broyden)= 0.33965E+01 rms(prec ) = 0.37667E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3786 1.3786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6705.56304778 -Hartree energ DENC = -21294.45503410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2513.61631825 PAW double counting = 36142.97262434 -36277.26637790 entropy T*S EENTRO = 0.05685516 eigenvalues EBANDS = -7007.57434762 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1448.18517705 eV energy without entropy = -1448.24203222 energy(sigma->0) = -1448.20412877 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1060 total energy-change (2. order) : 0.1773303E+02 (-0.4787554E+01) number of electron 692.0000011 magnetization augmentation part 29.9033496 magnetization Broyden mixing: rms(total) = 0.15920E+01 rms(broyden)= 0.15917E+01 rms(prec ) = 0.17108E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5401 0.9709 2.1094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6705.56304778 -Hartree energ DENC = -21821.09050665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2543.58544674 PAW double counting = 50262.53765009 -50400.23026544 entropy T*S EENTRO = 0.05240659 eigenvalues EBANDS = -6489.77166183 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1430.45214567 eV energy without entropy = -1430.50455226 energy(sigma->0) = -1430.46961453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1036 total energy-change (2. order) : 0.1839039E+01 (-0.1062880E+01) number of electron 692.0000009 magnetization augmentation part 29.5474940 magnetization Broyden mixing: rms(total) = 0.57768E+00 rms(broyden)= 0.57741E+00 rms(prec ) = 0.62314E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5568 2.3679 0.9588 1.3438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6705.56304778 -Hartree energ DENC = -22100.17519845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2561.58725670 PAW double counting = 61156.08124936 -61296.05052154 entropy T*S EENTRO = 0.05189652 eigenvalues EBANDS = -6224.57257363 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.61310622 eV energy without entropy = -1428.66500274 energy(sigma->0) = -1428.63040506 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1044 total energy-change (2. order) : 0.5128310E-01 (-0.1266074E+00) number of electron 692.0000010 magnetization augmentation part 29.3350232 magnetization Broyden mixing: rms(total) = 0.19532E+00 rms(broyden)= 0.19507E+00 rms(prec ) = 0.22839E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4855 2.3600 0.9386 0.9386 1.7047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6705.56304778 -Hartree energ DENC = -22143.10050370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2564.99140420 PAW double counting = 64877.29376757 -65016.65843104 entropy T*S EENTRO = 0.05376289 eigenvalues EBANDS = -6185.60660786 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.56182312 eV energy without entropy = -1428.61558601 energy(sigma->0) = -1428.57974408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 980 total energy-change (2. order) : 0.1688583E-02 (-0.3365609E-01) number of electron 692.0000010 magnetization augmentation part 29.4407964 magnetization Broyden mixing: rms(total) = 0.61804E-01 rms(broyden)= 0.61708E-01 rms(prec ) = 0.87673E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4202 2.2978 1.7417 1.0755 0.9929 0.9929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6705.56304778 -Hartree energ DENC = -22138.68291241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2564.53192085 PAW double counting = 65410.03227938 -65548.74667641 entropy T*S EENTRO = 0.05280106 eigenvalues EBANDS = -6190.21233183 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.56013454 eV energy without entropy = -1428.61293560 energy(sigma->0) = -1428.57773489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) :-0.6663378E-02 (-0.6115248E-02) number of electron 692.0000010 magnetization augmentation part 29.4514504 magnetization Broyden mixing: rms(total) = 0.33986E-01 rms(broyden)= 0.33945E-01 rms(prec ) = 0.54686E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4133 2.2200 2.0194 1.1286 1.1286 0.9916 0.9916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6705.56304778 -Hartree energ DENC = -22144.26022366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2564.69986033 PAW double counting = 65385.98975281 -65524.66659269 entropy T*S EENTRO = 0.05326096 eigenvalues EBANDS = -6184.84764049 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.56679792 eV energy without entropy = -1428.62005888 energy(sigma->0) = -1428.58455157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 988 total energy-change (2. order) :-0.1233344E-02 (-0.9667214E-03) number of electron 692.0000010 magnetization augmentation part 29.4431596 magnetization Broyden mixing: rms(total) = 0.19204E-01 rms(broyden)= 0.19181E-01 rms(prec ) = 0.34190E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4149 2.3129 2.3129 1.2482 1.2482 0.9889 0.9889 0.8043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6705.56304778 -Hartree energ DENC = -22151.13416331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2564.97033959 PAW double counting = 65384.29271905 -65522.93093591 entropy T*S EENTRO = 0.05203416 eigenvalues EBANDS = -6178.28280966 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.56803126 eV energy without entropy = -1428.62006542 energy(sigma->0) = -1428.58537598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) : 0.1293192E-02 (-0.3936190E-03) number of electron 692.0000010 magnetization augmentation part 29.4408857 magnetization Broyden mixing: rms(total) = 0.11683E-01 rms(broyden)= 0.11661E-01 rms(prec ) = 0.20381E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4266 2.5460 2.5460 1.5413 1.0029 1.0029 1.0660 1.0660 0.6418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6705.56304778 -Hartree energ DENC = -22156.46127380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2565.15966110 PAW double counting = 65369.08350470 -65507.69299559 entropy T*S EENTRO = 0.05274143 eigenvalues EBANDS = -6173.17316074 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.56673807 eV energy without entropy = -1428.61947950 energy(sigma->0) = -1428.58431854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) : 0.1547678E-02 (-0.2248566E-03) number of electron 692.0000010 magnetization augmentation part 29.4403227 magnetization Broyden mixing: rms(total) = 0.62953E-02 rms(broyden)= 0.62861E-02 rms(prec ) = 0.10450E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4612 3.0303 2.5087 1.6173 1.0277 1.0277 1.1618 1.0766 1.0766 0.6244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6705.56304778 -Hartree energ DENC = -22159.90000730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2565.27810443 PAW double counting = 65337.68160104 -65476.28834520 entropy T*S EENTRO = 0.05198350 eigenvalues EBANDS = -6169.85331168 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.56519039 eV energy without entropy = -1428.61717389 energy(sigma->0) = -1428.58251822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1044 total energy-change (2. order) : 0.5795855E-03 (-0.1000008E-03) number of electron 692.0000010 magnetization augmentation part 29.4405731 magnetization Broyden mixing: rms(total) = 0.37611E-02 rms(broyden)= 0.37557E-02 rms(prec ) = 0.59525E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4822 3.5177 2.4145 1.8621 1.4043 1.0035 1.0035 1.0607 0.9632 0.9632 0.6290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6705.56304778 -Hartree energ DENC = -22161.13978505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2565.31275733 PAW double counting = 65320.67941470 -65459.28770909 entropy T*S EENTRO = 0.05175860 eigenvalues EBANDS = -6168.64583211 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.56461080 eV energy without entropy = -1428.61636940 energy(sigma->0) = -1428.58186367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1132 total energy-change (2. order) : 0.1562934E-03 (-0.2507166E-04) number of electron 692.0000010 magnetization augmentation part 29.4396989 magnetization Broyden mixing: rms(total) = 0.24276E-02 rms(broyden)= 0.24251E-02 rms(prec ) = 0.37905E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4861 3.7296 2.2992 2.1629 1.4841 1.0458 1.0458 1.0221 1.0221 0.9517 0.9517 0.6321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6705.56304778 -Hartree energ DENC = -22161.62117734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2565.32500805 PAW double counting = 65317.76572883 -65456.37595746 entropy T*S EENTRO = 0.05162164 eigenvalues EBANDS = -6168.17446305 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.56445451 eV energy without entropy = -1428.61607615 energy(sigma->0) = -1428.58166172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 956 total energy-change (2. order) : 0.5574785E-04 (-0.3858924E-05) number of electron 692.0000010 magnetization augmentation part 29.4396354 magnetization Broyden mixing: rms(total) = 0.12262E-02 rms(broyden)= 0.12250E-02 rms(prec ) = 0.22752E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5594 4.1768 2.5060 2.5060 1.5264 1.5264 1.0025 1.0025 1.0060 1.0060 0.9107 0.9107 0.6329 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6705.56304778 -Hartree energ DENC = -22161.62115115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2565.31737315 PAW double counting = 65318.92165419 -65457.53160083 entropy T*S EENTRO = 0.05138919 eigenvalues EBANDS = -6168.16684813 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.56439876 eV energy without entropy = -1428.61578795 energy(sigma->0) = -1428.58152849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 820 total energy-change (2. order) : 0.3028973E-04 (-0.8454893E-06) number of electron 692.0000010 magnetization augmentation part 29.4396812 magnetization Broyden mixing: rms(total) = 0.67814E-03 rms(broyden)= 0.67715E-03 rms(prec ) = 0.13735E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5761 4.4712 2.7662 2.4295 1.7447 1.4447 1.0625 1.0625 0.9779 0.9882 0.9882 0.9598 0.9598 0.6338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6705.56304778 -Hartree energ DENC = -22161.54121724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2565.30607150 PAW double counting = 65318.79826706 -65457.40786235 entropy T*S EENTRO = 0.05115950 eigenvalues EBANDS = -6168.23557176 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.56436847 eV energy without entropy = -1428.61552797 energy(sigma->0) = -1428.58142164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 988 total energy-change (2. order) : 0.8638053E-05 (-0.3926382E-05) number of electron 692.0000010 magnetization augmentation part 29.4396812 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6705.56304778 -Hartree energ DENC = -22161.45330501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2565.29965291 PAW double counting = 65319.25099808 -65457.86013211 entropy T*S EENTRO = 0.05094965 eigenvalues EBANDS = -6168.31730818 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.56435983 eV energy without entropy = -1428.61530949 energy(sigma->0) = -1428.58134305 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.0981 6 -55.3014 7 -55.3182 8 -55.2042 9 -57.2349 10 -57.2560 11 -55.3441 12 -54.4312 13 -54.3116 14 -55.8605 15 -54.3652 16 -54.4824 17 -55.6897 18 -54.2745 19 -54.3750 20 -55.4152 21 -54.4256 22 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0.175246 0.022493 -0.017532 1.18481 5.01049 6.92319 -0.028895 -0.005998 0.004526 2.92713 4.40481 8.57956 -0.165332 -0.035564 0.009902 11.88703 7.28843 3.71888 -0.017888 0.011188 0.013225 9.78580 8.42553 8.21666 0.013291 -0.014356 -0.015502 7.84079 10.64479 2.44746 -0.005856 -0.002882 -0.000251 6.40319 12.53901 1.72804 0.049928 -0.006333 0.054684 7.89397 1.43119 5.00456 0.002548 0.015707 0.004618 9.34126 13.00112 5.73100 -0.037936 0.004207 -0.043854 4.02480 2.70374 3.03765 0.025791 -0.010618 -0.007832 2.84627 3.44900 0.96009 0.112519 -0.059848 -0.002235 5.91137 1.54119 12.04995 -0.028996 0.017402 0.016626 7.10680 0.86388 0.62324 -0.119064 0.071674 0.006175 11.33322 6.63279 10.34206 0.088401 0.023391 0.063676 3.77948 2.87672 12.19886 0.025280 -0.025080 0.012559 ----------------------------------------------------------------------------------- total drift: -0.000917 -0.059818 0.057539 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.5643598339 eV energy without entropy= -1428.6153094875 energy(sigma->0) = -1428.58134305 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 1) --------------------------------------- eigenvalue-minimisations : 916 total energy-change (2. order) : 0.1730885E+00 (-0.2082944E+01) number of electron 692.0000010 magnetization augmentation part 29.5465653 magnetization free energy = -0.142839127999E+04 energy without entropy= -0.142843916230E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 2) --------------------------------------- eigenvalue-minimisations : 1068 total energy-change (2. order) :-0.5207612E-01 (-0.7649082E-01) number of electron 692.0000010 magnetization augmentation part 29.5510228 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9646 0.9646 free energy = -0.142844335611E+04 energy without entropy= -0.142849260931E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 3) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) : 0.9922449E-02 (-0.2400041E-02) number of electron 692.0000010 magnetization augmentation part 29.5534114 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4096 1.0876 1.7316 free energy = -0.142843343366E+04 energy without entropy= -0.142848199393E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 4) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) : 0.2461117E-02 (-0.1396615E-02) number of electron 692.0000010 magnetization augmentation part 29.5575710 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3449 2.1394 0.9476 0.9476 free energy = -0.142843097254E+04 energy without entropy= -0.142847991075E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 5) --------------------------------------- eigenvalue-minimisations : 1076 total energy-change (2. order) : 0.1957005E-04 (-0.2788894E-03) number of electron 692.0000010 magnetization augmentation part 29.5522042 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3263 2.3813 1.1229 1.1229 0.6784 free energy = -0.142843095297E+04 energy without entropy= -0.142847914971E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 6) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) : 0.3114666E-04 (-0.5525913E-04) number of electron 692.0000010 magnetization augmentation part 29.5492217 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2371 2.2725 1.2115 1.2115 0.7450 0.7450 free energy = -0.142843092183E+04 energy without entropy= -0.142847922176E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 7) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) : 0.3057944E-04 (-0.1102088E-04) number of electron 692.0000010 magnetization augmentation part 29.5502280 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2846 2.4117 1.3881 1.3881 0.9358 0.9358 0.6478 free energy = -0.142843089125E+04 energy without entropy= -0.142847903327E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 8) --------------------------------------- eigenvalue-minimisations : 868 total energy-change (2. order) : 0.1255672E-04 (-0.3015362E-05) number of electron 692.0000010 magnetization augmentation part 29.5506505 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2767 2.4527 1.5694 1.4469 0.9412 0.9412 0.9268 0.6586 free energy = -0.142843087869E+04 energy without entropy= -0.142847886784E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 9) --------------------------------------- eigenvalue-minimisations : 652 total energy-change (2. order) : 0.6586342E-05 (-0.8162576E-06) number of electron 692.0000010 magnetization augmentation part 29.5506505 magnetization free energy = -0.142843087211E+04 energy without entropy= -0.142847874480E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.3246 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 -54.3723 20 -55.4047 21 -54.4182 22 -54.2614 23 -57.4253 24 -55.5141 25 -55.5080 26 -57.4661 27 -55.4195 28 -55.5197 29 -55.4825 30 -55.3435 31 -57.4063 32 -57.4543 33 -55.3186 34 -54.1247 35 -54.0813 36 -55.4384 37 -53.8969 38 -54.1571 39 -55.5878 40 -54.1739 41 -54.3353 42 -55.2705 43 -54.2871 44 -54.1548 45 -57.2984 46 -55.3154 47 -55.3958 48 -57.3170 49 -55.2732 50 -55.4655 51 -55.2282 52 -55.1943 53 -56.9651 54 -57.4707 55 -55.3771 56 -54.2260 57 -54.3161 58 -55.7082 59 -54.2059 60 -54.2923 61 -55.9753 62 -54.3725 63 -54.5483 64 -55.3763 65 -54.6487 66 -54.4964 67 -57.2122 68 -55.3655 69 -55.3672 70 -57.2822 71 -55.2189 72 -55.3086 73 -55.3498 74 -55.2968 75 -57.3385 76 -57.1801 77 -55.3091 78 -54.1821 79 -54.2383 80 -55.7505 81 -54.1569 82 -54.2069 83 -56.4724 84 -55.0105 85 -55.0167 86 -56.0348 87 -55.1818 88 -54.6232 89 -57.8747 90 -55.5974 91 -55.6018 92 -57.7254 93 -55.4142 94 -55.4396 95 -55.4233 96 -55.4045 97 -57.3635 98 -57.2932 99 -55.4480 100 -54.5462 101 -54.4346 102 -55.8683 103 -54.3153 104 -54.5284 105 -55.4780 106 -53.8141 107 -53.8809 108 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139.68350 141.19106 -0.40722 2.27426 0.25839 Kinetic 11596.46086 11710.50811 11670.91066 -17.19433 -78.42567 -75.92665 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -13.6987550 -15.1661769 -20.6800161 3.7339051 -3.5711594 4.0286034 in kB -8.9341108 -9.8911401 -13.4871786 2.4351937 -2.3290535 2.6273913 external PRESSURE = -10.7708098 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 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-.403E+01 -.610E+02 0.194E-01 -.136E-01 -.152E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.66471 5.99057 11.86862 0.107959 0.242494 -0.033745 0.29746 6.68693 12.46600 0.007530 0.191322 -0.086403 0.38647 7.96543 11.88731 -0.111277 -0.231413 0.026943 12.83948 8.08065 10.85725 0.031789 -0.064826 0.077293 1.31247 8.90305 12.32539 0.038304 0.227070 -0.065520 2.12859 8.49069 13.37115 0.024032 -0.158303 0.109276 2.05345 7.20323 0.46059 0.121442 0.264202 0.004751 1.14370 6.25797 0.01222 -0.104379 -0.314798 0.070183 2.91174 7.17197 1.67670 -0.072821 0.035156 -0.111838 3.02953 9.31844 0.74323 -0.087868 -0.144163 -0.050114 3.67877 9.06812 3.11240 -0.114035 -0.199809 -0.278232 4.61312 10.08739 3.24989 0.120711 0.248105 0.242850 4.69902 10.80302 4.45292 -0.009526 -0.181590 -0.332331 3.84171 10.46615 5.49492 0.064158 0.215719 0.280233 2.91157 9.43164 5.36641 -0.085527 -0.243296 -0.301747 2.82884 8.72773 4.17136 0.014607 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0.110536 2.91916 4.40310 8.58004 0.050923 0.022855 -0.063362 11.88617 7.28897 3.71951 -0.033822 0.028206 0.028339 9.78644 8.42483 8.21591 0.015329 -0.024706 -0.014972 7.84051 10.64465 2.44745 -0.002569 0.071629 0.044751 6.40560 12.53870 1.73068 0.004943 -0.024859 -0.013946 7.89409 1.43195 5.00478 0.001453 -0.084010 -0.058469 9.33943 13.00132 5.72889 -0.013935 0.024099 -0.004700 4.02604 2.70323 3.03728 0.072494 -0.040114 -0.078871 2.85170 3.44612 0.95998 -0.033791 0.031253 0.014273 5.90997 1.54203 12.05075 -0.069800 0.044517 0.069640 7.10106 0.86734 0.62354 0.042939 -0.025718 -0.017940 11.33748 6.63391 10.34513 0.011893 0.003596 0.008208 3.78070 2.87551 12.19947 0.078237 -0.057676 0.070732 ----------------------------------------------------------------------------------- total drift: -0.023919 -0.048477 0.056824 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4308721054 eV energy without entropy= -1428.4787448039 energy(sigma->0) = -1428.44682967 d Force =-0.1375587E+00[-0.398E+00, 0.123E+00] d Energy =-0.1334877E+00-0.407E-02 d Force =-0.9836740E+02[-0.998E+02,-0.969E+02] d Ewald =-0.9836008E+02-0.732E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: 0.133488 1 .order 0.137559 -0.123083 0.398200 (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 = 0.24478 (harmonic = 0.23612) maximal distance =0.00457640 next E = -1428.579483 (d E = -0.01512) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 1) --------------------------------------- eigenvalue-minimisations : 908 total energy-change (2. order) :-0.1246356E+00 (-0.1186261E+01) number of electron 692.0000011 magnetization augmentation part 29.4711225 magnetization free energy = -0.142855551430E+04 energy without entropy= -0.142860571033E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 2) --------------------------------------- eigenvalue-minimisations : 1068 total energy-change (2. order) :-0.3133454E-01 (-0.4584667E-01) number of electron 692.0000010 magnetization augmentation part 29.4689003 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9205 0.9205 free energy = -0.142858684884E+04 energy without entropy= -0.142863549376E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 3) --------------------------------------- eigenvalue-minimisations : 1036 total energy-change (2. order) : 0.5741156E-02 (-0.1330612E-02) number of electron 692.0000010 magnetization augmentation part 29.4651284 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4096 1.0863 1.7330 free energy = -0.142858110768E+04 energy without entropy= -0.142863035012E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 4) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) : 0.1584347E-02 (-0.9058316E-03) number of electron 692.0000010 magnetization augmentation part 29.4606898 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3531 2.1479 0.9558 0.9558 free energy = -0.142857952334E+04 energy without entropy= -0.142862835748E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 5) --------------------------------------- eigenvalue-minimisations : 1036 total energy-change (2. order) : 0.4411879E-05 (-0.1704539E-03) number of electron 692.0000010 magnetization augmentation part 29.4653175 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3342 2.3897 1.1267 1.1267 0.6936 free energy = -0.142857951892E+04 energy without entropy= -0.142862884111E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 6) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) : 0.1686555E-04 (-0.3708132E-04) number of electron 692.0000010 magnetization augmentation part 29.4676928 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2280 2.2673 1.1692 1.1692 0.7801 0.7541 free energy = -0.142857950206E+04 energy without entropy= -0.142862857669E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 7) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) : 0.1823194E-04 (-0.6356245E-05) number of electron 692.0000010 magnetization augmentation part 29.4668226 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2948 2.4464 1.3843 1.3843 0.9531 0.9531 0.6473 free energy = -0.142857948383E+04 energy without entropy= -0.142862865300E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 8) --------------------------------------- eigenvalue-minimisations : 724 total energy-change (2. order) : 0.5737893E-05 (-0.2115507E-05) number of electron 692.0000010 magnetization augmentation part 29.4668226 magnetization free energy = -0.142857947809E+04 energy without entropy= -0.142862868695E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 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-75.63499 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -33.0593929 -19.9931515 -23.0260942 1.6494981 -1.9754726 3.1265191 in kB -21.5608118 -13.0392164 -15.0172535 1.0757765 -1.2883719 2.0390662 external PRESSURE = -16.5390939 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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12.21862 0.019551 -0.000618 -0.005781 10.62950 1.48695 12.61536 0.026347 0.015418 0.036234 10.26210 1.93118 0.41599 0.095972 -0.002760 -0.034947 11.23975 2.39504 1.30183 -0.031518 0.001890 0.006307 12.58821 2.36345 0.92805 -0.020900 -0.014946 -0.020201 12.96384 1.89394 13.14102 -0.101031 0.003841 0.036383 9.83710 3.38510 3.06269 -0.020183 0.017508 0.023033 8.88443 4.02947 2.26228 0.015284 0.000618 -0.023625 7.81312 4.70998 2.85233 0.027398 -0.017558 0.042517 7.68279 4.75203 4.24047 0.012012 -0.015323 -0.028346 8.63137 4.09155 5.03781 -0.008033 0.010237 0.022653 9.69627 3.40736 4.46024 -0.015226 0.016066 -0.045834 5.43645 5.37713 5.40564 0.134272 0.124210 0.027351 5.16134 6.51975 6.35444 0.025586 -0.009067 -0.026341 6.27509 7.37182 6.34436 -0.010391 0.038862 0.021909 7.22436 6.88487 5.31454 -0.219068 -0.111887 0.076095 6.42325 8.45264 7.21340 -0.079143 -0.035912 0.008634 5.34911 8.65905 8.07185 -0.040091 0.012537 0.025233 4.19082 7.87552 8.03300 -0.000603 -0.030343 -0.041982 4.06396 6.77104 7.18419 0.078618 0.035857 -0.017552 3.18113 8.49905 8.94294 0.301993 0.095224 -0.064041 5.15176 9.76011 9.04823 -0.176233 -0.135211 -0.052376 3.07660 10.79023 10.01665 0.042049 0.000579 -0.007307 1.70943 10.94387 9.74596 -0.008909 0.011671 -0.000155 1.03484 12.11308 10.09722 0.110130 -0.027124 0.017572 1.74342 13.19265 10.63772 -0.049572 -0.008418 -0.017525 3.07653 12.99690 11.02396 0.001440 -0.005553 -0.000092 3.73936 11.79961 10.74111 -0.113142 0.018406 -0.031482 1.49969 3.64639 10.05759 -0.091611 0.004853 -0.105086 0.09301 3.06821 10.20738 0.006976 0.001979 0.003590 12.63010 3.59392 9.21927 0.086212 0.021381 -0.021519 13.03196 4.30834 8.14037 0.009128 -0.002932 0.046296 0.90855 4.53198 7.86506 -0.033850 0.017363 -0.013821 1.86862 4.18911 8.75659 -0.046625 -0.010765 0.005129 11.13317 5.87128 7.92979 0.069190 -0.009563 -0.064803 10.92530 6.99730 7.01336 0.025526 -0.022523 0.000172 11.57376 6.71168 5.80173 -0.003233 0.013138 -0.006876 12.36625 5.46733 5.98900 -0.092905 0.079420 0.092461 11.44880 7.53804 4.68691 -0.012722 0.014471 0.010985 10.68700 8.68375 4.90199 -0.024146 0.018481 -0.002205 10.16160 9.01633 6.15335 0.000755 -0.010047 0.008521 10.23957 8.17970 7.25514 0.005414 -0.014441 -0.024039 9.38145 10.26454 6.02932 0.029788 -0.046428 -0.054313 10.15137 9.66739 3.92298 -0.006448 0.007369 0.022867 8.65925 11.69559 4.14539 0.001589 0.014429 0.005655 7.86116 11.58383 3.00129 -0.004903 -0.018966 -0.001613 7.06238 12.65302 2.59027 0.014377 0.018582 0.038639 7.06519 0.36985 3.33881 -0.008293 -0.014061 -0.020934 7.90878 0.49483 4.44986 -0.016469 0.027314 0.000661 8.70675 12.90702 4.84955 -0.025591 -0.016181 -0.033154 5.60956 1.73019 1.94393 0.033362 -0.029595 -0.016799 4.41718 2.45627 2.04859 0.005141 -0.004063 0.008121 3.77143 2.86832 0.88349 0.078844 -0.046962 -0.003109 4.30146 2.54916 13.09834 -0.017623 0.008678 0.016085 5.48926 1.81891 13.01811 0.011969 -0.010315 0.001493 6.16542 1.41470 0.69998 -0.076665 0.042901 0.009342 12.12232 6.88485 10.95154 0.054593 0.011899 0.035451 3.41445 8.49052 1.83504 -0.021997 -0.004527 -0.010454 6.21699 2.14904 8.83316 -0.036943 -0.028197 -0.003943 8.44433 7.44280 12.36154 0.019181 0.037134 0.011385 13.45553 13.01533 4.39476 -0.020477 -0.011104 -0.027862 12.34383 1.05304 10.90321 -0.018443 -0.008887 0.025039 6.75353 5.63097 4.89654 0.016280 -0.050985 0.000698 3.78691 9.66689 9.48095 -0.031374 0.034568 0.006270 12.10770 5.03691 7.33617 0.052865 0.007379 0.019705 9.35747 10.57761 4.66597 0.003765 0.007632 -0.015358 3.80355 11.09612 6.71828 0.057434 0.015360 -0.023812 12.23694 4.87076 12.11307 0.008080 -0.006774 0.016922 12.59378 8.98656 10.07322 0.016493 -0.001291 0.000770 3.11450 6.24065 2.44008 -0.004809 0.002722 0.005489 3.33938 10.49096 0.60497 -0.011649 -0.000659 -0.007974 12.31572 11.47458 12.64021 -0.042249 -0.037350 -0.003086 7.80293 1.04857 10.18116 -0.000887 -0.030829 -0.005592 4.82260 3.82432 7.97822 -0.025297 0.015881 -0.009320 9.80628 5.74468 13.27804 0.029977 -0.020875 0.015081 6.51912 8.41807 11.40215 0.005628 0.063667 0.003689 10.98913 2.77058 2.61588 -0.066192 0.047706 -0.019895 12.00807 11.28620 5.04963 -0.006536 -0.007807 -0.021597 1.50850 1.27096 4.57832 0.036462 0.025945 -0.023079 10.40577 13.31549 10.31030 -0.048061 -0.010120 0.007913 2.26326 3.71941 11.02545 -0.004999 -0.021510 0.046064 1.23845 1.01217 10.84025 -0.046377 -0.021639 -0.015854 4.73586 4.43073 5.11861 -0.013718 -0.054975 -0.037912 8.21992 7.44125 4.87514 0.038024 0.036209 0.007560 2.04261 8.10097 9.15239 -0.048790 -0.028703 0.005586 5.96648 10.59606 9.38811 -0.009174 0.055944 0.044519 6.23237 1.44044 3.14728 0.002922 -0.002610 0.012379 10.57700 5.66543 9.00660 0.012073 -0.025633 0.023897 13.12034 4.90679 5.21456 0.016762 -0.014607 -0.031666 8.82356 10.88156 6.93304 -0.009542 -0.000470 0.023673 10.29331 9.68603 2.71548 -0.001049 0.009278 -0.006392 1.35650 9.91416 11.91771 -0.002561 -0.025498 0.007543 1.04735 5.26719 0.46663 0.006182 0.023609 -0.004744 5.25450 10.36186 2.41188 -0.039249 -0.028297 0.027432 5.41102 11.62406 4.54446 -0.038376 -0.044387 0.010870 2.22847 9.21051 6.18935 0.039700 0.027310 -0.023779 2.08416 7.93702 4.05890 0.040907 0.043634 -0.010088 6.52868 11.56670 6.70118 -0.072618 0.035218 0.013196 7.55461 0.08809 7.70616 -0.122640 -0.000597 0.001240 3.62744 1.72566 8.49639 0.072374 -0.029944 -0.012833 2.59566 13.14945 7.49496 0.117191 0.013075 0.000101 5.39732 6.19268 9.68969 0.055828 -0.019557 0.034531 8.98167 3.30021 11.85718 -0.051594 0.023143 -0.031613 10.34039 7.69388 0.77756 -0.003434 0.030458 -0.026849 12.09185 9.43113 0.84734 -0.062917 -0.013917 -0.045539 10.19495 11.48546 11.04178 0.010643 -0.030295 0.019948 8.44749 9.74079 10.93881 0.063946 0.009993 0.032363 1.25185 11.84683 0.10320 -0.083036 0.008521 0.026839 1.81736 12.53621 2.42232 -0.112346 0.001928 -0.013856 11.13300 13.06733 3.24912 0.092228 -0.014229 -0.025363 10.57003 12.27786 0.97777 0.122501 0.000585 0.014390 1.48212 1.83512 7.60865 -0.056028 -0.043368 0.011164 10.97992 12.22336 7.70718 0.069636 0.048322 -0.012641 9.85848 1.11539 11.93929 0.081633 0.017383 0.024229 9.21100 1.89186 0.71160 0.108101 0.006803 -0.017056 13.35152 2.68193 1.64304 -0.079397 -0.014494 -0.019861 0.48700 1.85701 12.88619 -0.109996 -0.006826 0.010662 9.01620 4.06764 1.18316 -0.010885 0.001146 0.033270 7.09227 5.24515 2.22905 0.054903 -0.040982 0.014466 8.54104 4.13958 6.12658 0.003246 -0.003948 -0.032234 10.44902 2.90260 5.07154 -0.061035 0.042669 -0.019227 7.30133 9.10232 7.22069 -0.082032 -0.036141 0.018161 3.16508 6.15432 7.16724 0.078678 0.035694 -0.016669 1.13047 10.14328 9.28824 0.061933 0.027935 0.024219 13.50040 12.13552 9.93730 0.107190 -0.001279 0.014789 3.60911 0.32787 11.53987 -0.052950 -0.019021 -0.029243 4.78261 11.68165 11.03256 -0.104474 0.008429 -0.029605 13.29574 3.36681 11.21643 0.025766 0.003589 -0.004802 11.57005 3.42721 9.42154 0.101022 0.009642 -0.003519 1.18447 5.01042 6.92324 -0.036058 -0.019027 0.030767 2.92518 4.40439 8.57968 -0.113424 -0.021399 -0.007840 11.88682 7.28856 3.71903 -0.022073 0.015274 0.016878 9.78596 8.42536 8.21648 0.013830 -0.016839 -0.015251 7.84072 10.64476 2.44746 -0.004506 0.015261 0.010600 6.40378 12.53893 1.72868 0.039238 -0.010351 0.037586 7.89400 1.43138 5.00461 0.002477 -0.008584 -0.011165 9.34081 13.00117 5.73049 -0.031797 0.009088 -0.034252 4.02510 2.70362 3.03756 0.037141 -0.017917 -0.025087 2.84760 3.44830 0.96007 0.076875 -0.037976 0.001775 5.91103 1.54139 12.05014 -0.038929 0.024040 0.029535 7.10539 0.86473 0.62331 -0.080029 0.048257 0.000398 11.33426 6.63306 10.34281 0.069279 0.018418 0.049982 3.77978 2.87643 12.19901 0.038295 -0.033147 0.026969 ----------------------------------------------------------------------------------- total drift: -0.008942 -0.059005 0.048866 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.5794780894 eV energy without entropy= -1428.6286869529 energy(sigma->0) = -1428.59588104 d Force = 0.1504481E+00[ 0.166E-03, 0.301E+00] d Energy = 0.1486060E+00 0.184E-02 d Force = 0.7455271E+02[ 0.737E+02, 0.754E+02] d Ewald = 0.7454953E+02 0.318E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1070014E-01 (-0.4832498E+00) number of electron 692.0000001 magnetization augmentation part 29.4930239 magnetization free energy = -0.142859018396E+04 energy without entropy= -0.142863846715E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 2) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) :-0.8392609E-02 (-0.1289012E-01) number of electron 692.0000001 magnetization augmentation part 29.4823433 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8048 0.8048 free energy = -0.142859857657E+04 energy without entropy= -0.142864765926E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 3) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) : 0.1927692E-02 (-0.5674907E-03) number of electron 692.0000001 magnetization augmentation part 29.4930910 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2519 0.8854 1.6184 free energy = -0.142859664888E+04 energy without entropy= -0.142864533472E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 4) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) : 0.2907445E-03 (-0.5002862E-03) number of electron 692.0000001 magnetization augmentation part 29.4937880 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2981 2.1498 0.8722 0.8722 free energy = -0.142859635814E+04 energy without entropy= -0.142864505172E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 5) --------------------------------------- eigenvalue-minimisations : 1116 total energy-change (2. order) : 0.3932277E-04 (-0.5390868E-04) number of electron 692.0000001 magnetization augmentation part 29.4918416 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2623 2.3591 0.9631 0.9631 0.7638 free energy = -0.142859631881E+04 energy without entropy= -0.142864480425E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 6) --------------------------------------- eigenvalue-minimisations : 1036 total energy-change (2. order) : 0.5691931E-05 (-0.1681594E-04) number of electron 692.0000001 magnetization augmentation part 29.4912931 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2241 2.3709 1.0062 1.0062 0.7818 0.9555 free energy = -0.142859631312E+04 energy without entropy= -0.142864492346E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 7) --------------------------------------- eigenvalue-minimisations : 788 total energy-change (2. order) : 0.4872971E-05 (-0.3285913E-05) number of electron 692.0000001 magnetization augmentation part 29.4912931 magnetization free energy = -0.142859630825E+04 energy without entropy= -0.142864483223E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1590 2 -55.2462 3 -55.2656 4 -57.1818 5 -55.1063 6 -55.3107 7 -55.3260 8 -55.2104 9 -57.2466 10 -57.2679 11 -55.3626 12 -54.4447 13 -54.3235 14 -55.8731 15 -54.3799 16 -54.4961 17 -55.6903 18 -54.2717 19 -54.3710 20 -55.4193 21 -54.4229 22 -54.2631 23 -57.4322 24 -55.5472 25 -55.5434 26 -57.4688 27 -55.4484 28 -55.5548 29 -55.5182 30 -55.3694 31 -57.4041 32 -57.4573 33 -55.3368 34 -54.1342 35 -54.0837 36 -55.4444 37 -53.8938 38 -54.1592 39 -55.5963 40 -54.1718 41 -54.3352 42 -55.2837 43 -54.2921 44 -54.1508 45 -57.3156 46 -55.3462 47 -55.4297 48 -57.3121 49 -55.2974 50 -55.4984 51 -55.2682 52 -55.2172 53 -56.9483 54 -57.5108 55 -55.3954 56 -54.2259 57 -54.3139 58 -55.7211 59 -54.2059 60 -54.2995 61 -55.9934 62 -54.3906 63 -54.5717 64 -55.4202 65 -54.6771 66 -54.5185 67 -57.2277 68 -55.4115 69 -55.4116 70 -57.2906 71 -55.2545 72 -55.3573 73 -55.4011 74 -55.3338 75 -57.3327 76 -57.1918 77 -55.3456 78 -54.2005 79 -54.2525 80 -55.7783 81 -54.1704 82 -54.2210 83 -56.4629 84 -55.0426 85 -55.0383 86 -56.0590 87 -55.1952 88 -54.6379 89 -57.8786 90 -55.6105 91 -55.6176 92 -57.7204 93 -55.4258 94 -55.4526 95 -55.4350 96 -55.4141 97 -57.3583 98 -57.3016 99 -55.4642 100 -54.5586 101 -54.4459 102 -55.8773 103 -54.3278 104 -54.5368 105 -55.4809 106 -53.8124 107 -53.8729 108 -53.6772 109 -54.0010 110 -54.0670 111 -70.2864 112 -70.6171 113 -70.9213 114 -70.8864 115 -70.7101 116 -70.5792 117 -70.6139 118 -70.7247 119 -71.1962 120 -70.8081 121 -77.2523 122 -75.8467 123 -75.8207 124 -75.9438 125 -76.0004 126 -76.8573 127 -76.0960 128 -76.1741 129 -76.1314 130 -76.1478 131 -77.3009 132 -76.0837 133 -75.9329 134 -75.5159 135 -75.7655 136 -77.1950 137 -75.8410 138 -76.0089 139 -76.0003 140 -75.8839 141 -77.1316 142 -76.6947 143 -76.4304 144 -76.0666 145 -75.9854 146 -37.9547 147 -38.0975 148 -37.6253 149 -37.6404 150 -37.7620 151 -37.7713 152 -37.4902 153 -37.5251 154 -37.7464 155 -37.6630 156 -38.4161 157 -38.2280 158 -37.2787 159 -37.4191 160 -36.9567 161 -37.2926 162 -37.3573 163 -37.4498 164 -37.5936 165 -37.4622 166 -38.3004 167 -38.1295 168 -37.2586 169 -37.7439 170 -37.4319 171 -37.4624 172 -37.6152 173 -37.7268 174 -38.0268 175 -37.8696 176 -38.1768 177 -38.2681 178 -37.2840 179 -37.7048 180 -37.3905 181 -37.2287 182 -37.8833 183 -38.1373 184 -38.1729 185 -37.7827 186 -38.3298 187 -38.3641 188 -37.7076 189 -37.7578 190 -37.5994 191 -37.8211 192 -36.8939 193 -37.0627 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0.014851 0.013503 3.41261 8.48974 1.83327 0.005661 0.027831 0.052390 6.21488 2.14786 8.83316 0.047264 0.009125 0.063599 8.44496 7.44478 12.36185 0.002448 -0.031628 -0.014683 13.45419 13.01461 4.39360 0.004501 0.027384 0.028839 12.34255 1.05214 10.90420 0.148311 0.073890 0.011230 6.75410 5.62768 4.89660 -0.006918 0.050633 0.054975 3.78575 9.66828 9.48068 0.047361 -0.002218 -0.033325 12.11090 5.03734 7.33738 -0.018857 0.052358 0.007660 9.35800 10.57779 4.66499 -0.012862 0.023058 0.013329 3.80719 11.09763 6.71746 -0.007863 -0.030171 -0.001288 12.23802 4.87176 12.11376 0.008557 -0.009646 0.015144 12.59487 8.98607 10.07363 0.019312 -0.005289 0.009498 3.11410 6.24119 2.44006 -0.012834 0.005781 -0.012085 3.33847 10.49023 0.60452 -0.020150 -0.014446 -0.014278 12.31267 11.47169 12.63986 0.044230 0.054862 0.054122 7.80135 1.04924 10.17997 -0.068432 0.098945 -0.039621 4.82479 3.82362 7.98109 0.067494 -0.005734 0.082860 9.80339 5.74521 13.27531 -0.109795 0.024580 -0.084806 6.52219 8.41828 11.40324 0.099500 -0.087326 0.023231 10.98400 2.77411 2.61534 0.098199 -0.047751 -0.083167 12.00907 11.28802 5.04878 0.037669 0.076887 0.017136 1.50678 1.26907 4.57927 -0.135567 -0.126789 0.084074 10.41051 13.31811 10.30905 0.062856 0.028929 -0.034507 2.26016 3.71781 11.02487 -0.017428 -0.012401 -0.012285 1.23455 1.01152 10.83895 0.044935 -0.092048 0.024976 4.73818 4.43141 5.11737 0.110712 0.150206 0.042589 8.21644 7.44018 4.87813 -0.140543 -0.056169 0.076963 2.04833 8.10221 9.15102 0.136052 0.026659 -0.029502 5.96188 10.59535 9.38914 -0.156719 -0.122989 -0.045389 6.23302 1.43969 3.14814 -0.039252 0.030045 -0.056000 10.57883 5.66427 9.00582 0.041621 -0.011130 -0.028466 13.11859 4.90795 5.21551 -0.082377 0.061401 0.055938 8.82406 10.88036 6.93283 0.021366 -0.038831 -0.041288 10.29317 9.68660 2.71566 0.000812 0.003142 0.025085 1.35642 9.91306 11.91800 -0.009305 -0.026451 0.004171 1.04766 5.26799 0.46662 0.005323 0.032816 -0.009636 5.25198 10.36011 2.41376 -0.009733 -0.010866 -0.003546 5.40838 11.62099 4.54504 -0.000953 -0.005515 0.008306 2.23110 9.21220 6.18757 0.002730 0.010158 0.012937 2.08695 7.94002 4.05838 0.002883 0.006899 -0.005300 6.52444 11.56881 6.70195 -0.027387 -0.008327 -0.003393 7.54584 0.08798 7.70615 0.006240 -0.000298 0.008098 3.63164 1.72391 8.49563 0.037981 0.000435 0.001978 2.60399 13.15038 7.49498 0.010976 0.006481 -0.000632 5.40115 6.19106 9.69205 0.019618 0.014673 0.015379 8.97806 3.30208 11.85501 -0.009763 -0.016935 -0.009359 10.34020 7.69520 0.77637 -0.002725 0.008445 -0.011175 12.08773 9.43036 0.84421 -0.015785 -0.015700 0.001144 10.19555 11.48420 11.04249 0.014210 0.001077 -0.000053 8.45173 9.74126 10.94117 0.014477 0.016091 -0.011441 1.24664 11.84746 0.10512 -0.024711 -0.009848 -0.013799 1.80950 12.53628 2.42112 -0.006752 0.002837 0.010005 11.13878 13.06636 3.24728 0.028667 0.002089 0.013933 10.57853 12.27798 0.97897 0.008243 -0.001855 -0.005796 1.47809 1.83199 7.60928 -0.004319 -0.006063 0.013258 10.98475 12.22681 7.70647 0.005210 -0.002943 -0.013645 9.86355 1.11647 11.94089 0.030789 -0.004047 -0.012276 9.21861 1.89228 0.71022 -0.002301 0.002380 0.006695 13.34664 2.68096 1.64164 -0.024222 0.005553 0.020664 0.47929 1.85665 12.88709 -0.007531 -0.005596 -0.002596 9.01564 4.06776 1.18449 -0.007895 0.004044 0.012825 7.09582 5.24251 2.23021 0.018282 -0.013876 -0.011563 8.54117 4.13938 6.12523 0.003713 -0.003719 -0.015417 10.44515 2.90532 5.07011 -0.012504 0.010641 0.014595 7.29592 9.09972 7.22170 -0.038321 0.004115 0.024502 3.17041 6.15702 7.16633 0.028924 -0.011214 -0.025595 1.13406 10.14482 9.28966 0.024041 -0.018018 -0.003033 13.50822 12.13542 9.93840 -0.013040 -0.007041 -0.007452 3.60614 0.32686 11.53827 -0.030198 0.005169 -0.010462 4.77515 11.68225 11.03043 -0.011864 0.004170 -0.003385 13.29736 3.36707 11.21600 0.012603 0.010457 0.019282 11.57768 3.42805 9.42105 -0.047236 -0.011587 0.018307 1.18242 5.00952 6.92459 -0.035344 -0.007928 0.012262 2.91724 4.40281 8.57955 0.069348 0.015748 -0.042261 11.88556 7.28941 3.71999 -0.022654 0.018654 0.012552 9.78679 8.42438 8.21554 0.015222 -0.020697 -0.019761 7.84042 10.64533 2.44789 -0.006594 0.008533 0.005119 6.40638 12.53838 1.73131 0.005483 -0.014717 -0.004290 7.89415 1.43134 5.00425 -0.000022 -0.009747 -0.013381 9.33875 13.00162 5.72821 -0.017774 0.010836 -0.012838 4.02714 2.70267 3.03638 0.028214 -0.012286 -0.005073 2.85299 3.44555 0.96009 0.016851 -0.001498 0.010090 5.90885 1.54273 12.05169 -0.016219 0.010112 -0.002444 7.09974 0.86813 0.62345 0.002937 -0.000606 -0.011132 11.33886 6.63428 10.34612 0.007487 -0.002806 0.002500 3.78185 2.87457 12.20036 0.014341 -0.016876 0.005593 ----------------------------------------------------------------------------------- total drift: -0.012887 -0.041336 0.057943 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.5963082475 eV energy without entropy= -1428.6448322258 energy(sigma->0) = -1428.61248291 d Force = 0.1666301E-01[-0.172E-01, 0.506E-01] d Energy = 0.1683016E-01-0.167E-03 d Force =-0.5862920E+02[-0.588E+02,-0.584E+02] d Ewald =-0.5862914E+02-0.605E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.016830 1 .order -0.016663 -0.050562 0.017236 (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 =-0.220E-03 gamma = 0.48655 trial = 0.84896 opt step = 0.63549 (harmonic = 0.63313) maximal distance =0.00691974 next E = -1428.598473 (d E = -0.01899) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 1) --------------------------------------- eigenvalue-minimisations : 900 total energy-change (2. order) :-0.1778417E-02 (-0.3052309E-01) number of electron 692.0000004 magnetization augmentation part 29.4845950 magnetization free energy = -0.142859809154E+04 energy without entropy= -0.142864685966E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 2) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) :-0.5045619E-03 (-0.8105249E-03) number of electron 692.0000004 magnetization augmentation part 29.4873566 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8045 0.8045 free energy = -0.142859859610E+04 energy without entropy= -0.142864713404E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 3) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) : 0.1252381E-03 (-0.3500308E-04) number of electron 692.0000004 magnetization augmentation part 29.4846356 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2532 0.8928 1.6137 free energy = -0.142859847086E+04 energy without entropy= -0.142864709851E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 4) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) : 0.1980424E-04 (-0.3129287E-04) number of electron 692.0000004 magnetization augmentation part 29.4844479 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2992 2.1389 0.8794 0.8794 free energy = -0.142859845106E+04 energy without entropy= -0.142864706730E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 5) --------------------------------------- eigenvalue-minimisations : 788 total energy-change (2. order) : 0.3491237E-05 (-0.3153249E-05) number of electron 692.0000004 magnetization augmentation part 29.4844479 magnetization free energy = -0.142859844757E+04 energy without entropy= -0.142864710420E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -54.2070 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 -70.7026 116 -70.5748 117 -70.6057 118 -70.7138 119 -71.1919 120 -70.8058 121 -77.2531 122 -75.8473 123 -75.8209 124 -75.9441 125 -76.0009 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 -76.6978 143 -76.4361 144 -76.0685 145 -75.9869 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 -37.2244 182 -37.8797 183 -38.1281 184 -38.1727 185 -37.7717 186 -38.3294 187 -38.3647 188 -37.7056 189 -37.7547 190 -37.5985 191 -37.8197 192 -36.8918 193 -37.0590 194 -37.3472 195 -37.5918 196 -39.8628 197 -36.8289 E-fermi : -0.4077 XC(G=0): -7.3497 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9770 2.00000 2 -22.6433 2.00000 3 -22.6406 2.00000 4 -22.6103 2.00000 5 -22.5991 2.00000 6 -22.5578 2.00000 7 -22.5353 2.00000 8 -22.5255 2.00000 9 -22.4492 2.00000 10 -22.4314 2.00000 11 -22.3922 2.00000 12 -22.3773 2.00000 13 -22.3370 2.00000 14 -22.2559 2.00000 15 -22.2263 2.00000 16 -22.0848 2.00000 17 -22.0680 2.00000 18 -21.9732 2.00000 19 -21.9097 2.00000 20 -21.8907 2.00000 21 -21.8641 2.00000 22 -21.8374 2.00000 23 -21.7870 2.00000 24 -21.7441 2.00000 25 -21.5011 2.00000 26 -20.2632 2.00000 27 -19.9408 2.00000 28 -19.8734 2.00000 29 -19.8664 2.00000 30 -19.7660 2.00000 31 -19.7246 2.00000 32 -19.7176 2.00000 33 -19.6816 2.00000 34 -19.6426 2.00000 35 -19.3804 2.00000 36 -18.1596 2.00000 37 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-.487E+01 -.603E+02 0.154E-01 -.102E-01 0.394E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.66547 5.99227 11.86840 0.007759 -0.011357 0.018305 0.29749 6.68828 12.46541 0.028447 0.043006 0.014014 0.38566 7.96375 11.88754 -0.004524 -0.021733 0.018915 12.83969 8.08019 10.85781 0.014886 0.015130 0.005522 1.31267 8.90466 12.32489 0.000454 0.027545 -0.008242 2.12874 8.48953 13.37193 -0.011633 -0.021575 0.003016 2.05430 7.20514 0.46062 0.000385 0.026747 -0.008814 1.14297 6.25574 0.01271 -0.025536 -0.062934 0.017241 2.91110 7.17211 1.67583 -0.017356 -0.011762 -0.002419 3.02882 9.31747 0.74271 -0.016890 -0.000131 -0.015860 3.67789 9.06661 3.11030 -0.024813 -0.040790 -0.082018 4.61395 10.08921 3.25176 0.006278 0.023080 0.023459 4.69894 10.80166 4.45044 -0.002729 -0.033174 -0.058266 3.84218 10.46776 5.49706 0.018383 0.050905 0.054485 2.91093 9.42984 5.36416 -0.000857 -0.014165 -0.031137 2.82898 8.72907 4.17378 0.003411 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7.60912 -0.017483 -0.015466 0.012703 10.98354 12.22594 7.70665 0.021705 0.010132 -0.013444 9.86227 1.11620 11.94049 0.043974 0.001422 -0.002974 9.21670 1.89218 0.71057 0.025865 0.003525 0.000709 13.34786 2.68121 1.64199 -0.038512 0.000402 0.010203 0.48123 1.85674 12.88686 -0.033731 -0.005799 0.000810 9.01578 4.06773 1.18415 -0.008620 0.003399 0.018197 7.09493 5.24318 2.22992 0.027658 -0.020792 -0.004959 8.54114 4.13943 6.12557 0.003592 -0.003790 -0.019838 10.44612 2.90463 5.07047 -0.024897 0.018842 0.006034 7.29728 9.10037 7.22144 -0.049289 -0.005886 0.022939 3.16907 6.15634 7.16656 0.041638 0.000644 -0.023369 1.13316 10.14443 9.28930 0.033844 -0.006145 0.004050 13.50625 12.13545 9.93812 0.017716 -0.005573 -0.001764 3.60689 0.32712 11.53867 -0.036127 -0.001163 -0.015363 4.77703 11.68210 11.03096 -0.035640 0.005195 -0.010215 13.29695 3.36700 11.21611 0.015919 0.008823 0.013193 11.57576 3.42784 9.42117 -0.009518 -0.006159 0.012755 1.18294 5.00975 6.92426 -0.035765 -0.010947 0.017260 2.91924 4.40321 8.57958 0.022473 0.006227 -0.033502 11.88588 7.28919 3.71975 -0.022542 0.017806 0.013631 9.78658 8.42463 8.21578 0.014794 -0.019695 -0.018530 7.84049 10.64518 2.44778 -0.006018 0.010294 0.006534 6.40573 12.53852 1.73065 0.014198 -0.013600 0.006371 7.89411 1.43135 5.00434 0.000537 -0.009613 -0.012897 9.33927 13.00151 5.72878 -0.021280 0.010366 -0.018167 4.02663 2.70291 3.03668 0.030754 -0.013845 -0.010664 2.85164 3.44624 0.96009 0.032273 -0.010799 0.007925 5.90940 1.54239 12.05130 -0.022188 0.013759 0.005947 7.10116 0.86728 0.62342 -0.018578 0.011904 -0.008179 11.33770 6.63398 10.34529 0.022889 0.002445 0.014253 3.78133 2.87504 12.20002 0.020679 -0.021128 0.011470 ----------------------------------------------------------------------------------- total drift: -0.009001 -0.044655 0.055814 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.5984475655 eV energy without entropy= -1428.6471042046 energy(sigma->0) = -1428.61466645 d Force = 0.2158996E-02[-0.160E-04, 0.433E-02] d Energy = 0.2139318E-02 0.197E-04 d Force = 0.1478145E+02[ 0.148E+02, 0.148E+02] d Ewald = 0.1478145E+02 0.330E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.2221529E-01 (-0.5323433E+00) number of electron 692.0000002 magnetization augmentation part 29.5337197 magnetization free energy = -0.142857623577E+04 energy without entropy= -0.142862558738E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 2) --------------------------------------- eigenvalue-minimisations : 1052 total energy-change (2. order) :-0.9455597E-02 (-0.1490399E-01) number of electron 692.0000002 magnetization augmentation part 29.5343213 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9372 0.9372 free energy = -0.142858569137E+04 energy without entropy= -0.142863511359E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 3) --------------------------------------- eigenvalue-minimisations : 1044 total energy-change (2. order) : 0.1680042E-02 (-0.5498285E-03) number of electron 692.0000002 magnetization augmentation part 29.5402661 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3453 0.9769 1.7137 free energy = -0.142858401132E+04 energy without entropy= -0.142863365808E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 4) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) : 0.2528840E-03 (-0.2977161E-03) number of electron 692.0000002 magnetization augmentation part 29.5400317 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3728 2.1582 0.9801 0.9801 free energy = -0.142858375844E+04 energy without entropy= -0.142863356027E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 5) --------------------------------------- eigenvalue-minimisations : 1044 total energy-change (2. order) :-0.6096321E-05 (-0.4733038E-04) number of electron 692.0000002 magnetization augmentation part 29.5373973 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3271 2.3138 1.0473 1.0473 0.8998 free energy = -0.142858376454E+04 energy without entropy= -0.142863382655E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 6) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) : 0.5099726E-05 (-0.7382742E-05) number of electron 692.0000002 magnetization augmentation part 29.5373973 magnetization free energy = -0.142858375944E+04 energy without entropy= -0.142863380019E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2662 43 -54.2750 44 -54.1293 45 -57.3163 46 -55.3413 47 -55.4222 48 -57.3162 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 -54.1942 60 -54.2858 61 -56.0083 62 -54.4130 63 -54.5849 64 -55.4364 65 -54.6926 66 -54.5396 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 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-37.3522 163 -37.4214 164 -37.6051 165 -37.4440 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 -39.8729 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 -23.0035 2.00000 2 -22.6954 2.00000 3 -22.6764 2.00000 4 -22.6597 2.00000 5 -22.6420 2.00000 6 -22.6128 2.00000 7 -22.5591 2.00000 8 -22.5517 2.00000 9 -22.5011 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 -21.9409 2.00000 22 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2.00000 221 -5.8079 2.00000 222 -5.7756 2.00000 223 -5.7632 2.00000 224 -5.7203 2.00000 225 -5.7007 2.00000 226 -5.6861 2.00000 227 -5.6481 2.00000 228 -5.6228 2.00000 229 -5.5857 2.00000 230 -5.5652 2.00000 231 -5.5430 2.00000 232 -5.5291 2.00000 233 -5.5258 2.00000 234 -5.4771 2.00000 235 -5.4583 2.00000 236 -5.4073 2.00000 237 -5.3961 2.00000 238 -5.3725 2.00000 239 -5.3461 2.00000 240 -5.3197 2.00000 241 -5.2935 2.00000 242 -5.2643 2.00000 243 -5.2510 2.00000 244 -5.2277 2.00000 245 -5.1967 2.00000 246 -5.1860 2.00000 247 -5.1265 2.00000 248 -5.1120 2.00000 249 -5.1024 2.00000 250 -5.0888 2.00000 251 -5.0633 2.00000 252 -5.0272 2.00000 253 -4.9904 2.00000 254 -4.9722 2.00000 255 -4.9502 2.00000 256 -4.9263 2.00000 257 -4.8607 2.00000 258 -4.8441 2.00000 259 -4.8174 2.00000 260 -4.7882 2.00000 261 -4.7814 2.00000 262 -4.7446 2.00000 263 -4.7010 2.00000 264 -4.6503 2.00000 265 -4.6334 2.00000 266 -4.5692 2.00000 267 -4.5006 2.00000 268 -4.4102 2.00000 269 -4.3455 2.00000 270 -4.3211 2.00000 271 -4.2968 2.00000 272 -4.1577 2.00000 273 -4.1468 2.00000 274 -4.1151 2.00000 275 -4.0836 2.00000 276 -3.9949 2.00000 277 -3.9861 2.00000 278 -3.8810 2.00000 279 -3.8264 2.00000 280 -3.7193 2.00000 281 -3.6080 2.00000 282 -3.5688 2.00000 283 -3.4499 2.00000 284 -3.4323 2.00000 285 -3.4264 2.00000 286 -3.3999 2.00000 287 -3.2690 2.00000 288 -3.1382 2.00000 289 -3.0671 2.00000 290 -2.9874 2.00000 291 -2.9323 2.00000 292 -2.9029 2.00000 293 -2.8750 2.00000 294 -2.8702 2.00000 295 -2.8497 2.00000 296 -2.8121 2.00000 297 -2.7908 2.00000 298 -2.7553 2.00000 299 -2.7479 2.00000 300 -2.6872 2.00000 301 -2.6365 2.00000 302 -2.6297 2.00000 303 -2.6043 2.00000 304 -2.5655 2.00000 305 -2.5211 2.00000 306 -2.4948 2.00000 307 -2.4774 2.00000 308 -2.3979 2.00000 309 -2.3830 2.00000 310 -2.3770 2.00000 311 -2.3617 2.00000 312 -2.3283 2.00000 313 -2.3037 2.00000 314 -2.2973 2.00000 315 -2.2436 2.00000 316 -2.2257 2.00000 317 -2.1914 2.00000 318 -2.0790 2.00000 319 -1.9932 2.00000 320 -1.9398 2.00000 321 -1.9101 2.00000 322 -1.8656 2.00000 323 -1.8533 2.00000 324 -1.8247 2.00000 325 -1.8111 2.00000 326 -1.7997 2.00000 327 -1.7781 2.00000 328 -1.7474 2.00000 329 -1.7006 2.00000 330 -1.6496 2.00000 331 -1.6480 2.00000 332 -1.5756 2.00000 333 -1.5594 2.00000 334 -1.5107 2.00000 335 -1.5079 2.00000 336 -1.4800 2.00000 337 -1.4613 2.00000 338 -1.4153 2.00000 339 -1.3857 2.00000 340 -1.3189 2.00000 341 -1.2099 2.00000 342 -0.8898 2.00316 343 -0.7178 2.04903 344 -0.6580 2.07033 345 -0.5621 1.97503 346 -0.5393 1.90245 347 0.5024 -0.00000 348 0.6115 -0.00000 349 0.8032 -0.00000 350 0.8602 -0.00000 351 1.0321 -0.00000 352 1.1409 -0.00000 353 1.6055 -0.00000 354 1.6302 -0.00000 355 1.7797 -0.00000 356 1.8038 -0.00000 357 1.8558 -0.00000 358 1.9135 -0.00000 359 1.9436 -0.00000 360 2.1342 -0.00000 361 2.1896 -0.00000 362 2.6907 -0.00000 363 2.9012 -0.00000 364 3.0132 -0.00000 365 3.0302 -0.00000 366 3.0814 -0.00000 367 3.1737 -0.00000 368 3.1979 -0.00000 369 3.2307 -0.00000 370 3.3065 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0.00000 422 6.2726 0.00000 423 6.3246 0.00000 424 6.3580 0.00000 425 6.3640 0.00000 426 6.4277 0.00000 427 6.5098 0.00000 428 6.5633 0.00000 429 6.5942 0.00000 430 6.6704 0.00000 431 6.6987 0.00000 432 6.7168 0.00000 433 6.7287 0.00000 434 6.7744 0.00000 435 6.7900 0.00000 436 6.8528 0.00000 437 6.8817 0.00000 438 6.9122 0.00000 439 6.9314 0.00000 440 6.9962 0.00000 441 7.0047 0.00000 442 7.0339 0.00000 443 7.0766 0.00000 444 7.1286 0.00000 445 7.1465 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.145 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 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1113.77223 Hartree 6030.71810 9692.20495 6554.28216 -326.99238 1164.56633 205.14804 E(xc) -2772.98476 -2775.03020 -2772.76666 0.98389 5.82532 4.87068 Local -10899.63642-18534.00890-12302.74725 558.73309 -3370.69879 -1239.99873 n-local -1261.35665 -1259.74943 -1258.79651 -8.26908 0.05621 -5.16530 augment 137.08390 139.40702 140.84888 -0.38127 2.25006 0.25802 Kinetic 11611.94890 11708.38110 11666.19735 -16.57150 -82.02730 -74.87905 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.8124874 -13.1207552 -15.3440307 3.2493037 -1.2379152 4.0058853 in kB -12.2692060 -8.5571485 -10.0071335 2.1191444 -0.8073487 2.6125749 external PRESSURE = -10.2778293 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 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-0.055330 0.027776 -0.064898 ----------------------------------------------------------------------------------- total drift: -0.006343 -0.042590 0.056137 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.5837594371 eV energy without entropy= -1428.6338001897 energy(sigma->0) = -1428.60043969 d Force =-0.1499306E-01[-0.637E-01, 0.337E-01] d Energy =-0.1468813E-01-0.305E-03 d Force =-0.5945420E+02[-0.596E+02,-0.593E+02] d Ewald =-0.5945402E+02-0.182E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: 0.014688 1 .order 0.014993 -0.033709 0.063696 (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 = 0.749E-04 gamma = 0.76308 trial = 0.73035 opt step = 0.25588 (harmonic = 0.25276) maximal distance =0.00241872 next E = -1428.604366 (d E = -0.00592) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1744633E-01 (-0.2243678E+00) number of electron 692.0000003 magnetization augmentation part 29.5060075 magnetization free energy = -0.142860121086E+04 energy without entropy= -0.142865093094E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 2) --------------------------------------- eigenvalue-minimisations : 1052 total energy-change (2. order) :-0.3978540E-02 (-0.6393773E-02) number of electron 692.0000003 magnetization augmentation part 29.5062097 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9133 0.9133 free energy = -0.142860518940E+04 energy without entropy= -0.142865489911E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 3) --------------------------------------- eigenvalue-minimisations : 1044 total energy-change (2. order) : 0.7265108E-03 (-0.2288378E-03) number of electron 692.0000003 magnetization augmentation part 29.5019931 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3300 0.9800 1.6800 free energy = -0.142860446289E+04 energy without entropy= -0.142865409590E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 4) --------------------------------------- eigenvalue-minimisations : 1036 total energy-change (2. order) : 0.1093416E-03 (-0.1292474E-03) number of electron 692.0000003 magnetization augmentation part 29.5019250 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3705 2.1442 0.9837 0.9837 free energy = -0.142860435355E+04 energy without entropy= -0.142865394713E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 5) --------------------------------------- eigenvalue-minimisations : 1036 total energy-change (2. order) :-0.5752663E-05 (-0.1966388E-04) number of electron 692.0000003 magnetization augmentation part 29.5037618 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3281 2.3074 1.0308 1.0308 0.9434 free energy = -0.142860435930E+04 energy without entropy= -0.142865386641E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 6) --------------------------------------- eigenvalue-minimisations : 740 total energy-change (2. order) : 0.1817883E-05 (-0.2878388E-05) number of electron 692.0000003 magnetization augmentation part 29.5037618 magnetization free energy = -0.142860435749E+04 energy without entropy= -0.142865390857E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -57.2447 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 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-.485E+01 -.603E+02 0.135E-01 -.133E-01 0.291E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.66599 5.99238 11.86889 0.008652 -0.011399 0.019307 0.29765 6.68869 12.46563 0.022526 0.003866 0.029124 0.38537 7.96337 11.88790 0.019637 0.024458 0.014387 12.84015 8.08038 10.85821 0.017181 0.007270 0.009852 1.31235 8.90473 12.32476 -0.000879 -0.003976 0.003821 2.12834 8.48913 13.37179 -0.010287 0.003721 -0.008753 2.05405 7.20551 0.46044 -0.017135 -0.021509 -0.005029 1.14252 6.25523 0.01285 -0.000314 -0.002187 0.009204 2.91059 7.17189 1.67551 -0.008013 0.009524 0.003304 3.02829 9.31722 0.74221 -0.007771 0.003829 -0.002424 3.67746 9.06608 3.10920 -0.005197 -0.000689 -0.021559 4.61359 10.08922 3.25227 -0.014875 -0.024393 -0.029337 4.69845 10.80087 4.44983 0.002627 0.003506 0.001006 3.84241 10.46845 5.49769 0.006892 0.009388 0.000750 2.91125 9.43001 5.36360 0.013846 0.026107 0.017709 2.82944 8.72982 4.17412 0.003050 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0.003671 0.04524 1.49027 10.20450 0.014797 0.038273 -0.015352 11.98293 1.47429 12.21876 -0.001086 -0.012450 -0.028527 10.63249 1.48761 12.61641 0.004587 -0.012489 -0.030795 10.26732 1.93129 0.41470 -0.015514 0.005018 0.007625 11.23889 2.39533 1.30217 -0.016529 0.038051 0.045425 12.58523 2.36279 0.92792 -0.028664 0.006644 0.024155 12.95832 1.89383 13.14237 0.000738 -0.002377 0.003064 9.83556 3.38644 3.06276 -0.017158 0.010138 -0.023369 8.88499 4.02965 2.26224 -0.014730 0.007842 0.002115 7.81528 4.70864 2.85372 -0.002193 0.001651 -0.009568 7.68402 4.75072 4.23991 -0.026963 0.017244 0.037027 8.63117 4.09203 5.03789 -0.001947 -0.000738 -0.012165 9.69443 3.40894 4.45859 -0.010341 0.010564 0.003421 5.44043 5.37857 5.40550 0.031458 0.018391 0.008357 5.16344 6.51999 6.35317 -0.010365 -0.022273 -0.009381 6.27329 7.37299 6.34534 -0.000781 -0.029435 -0.026245 7.21842 6.88208 5.31621 0.012824 0.006442 0.034692 6.41848 8.45165 7.21481 0.006960 0.007104 -0.008898 5.34638 8.65885 8.07265 0.016470 0.012461 -0.005500 4.19204 7.87490 8.03065 0.005623 0.020353 0.010740 4.06844 6.77200 7.18224 -0.010600 -0.003300 -0.001891 3.18894 8.50149 8.94102 -0.037911 -0.027359 -0.026525 5.14616 9.75807 9.04769 -0.028032 -0.014738 -0.008358 3.07682 10.79047 10.01568 -0.014141 -0.020019 -0.022739 1.71122 10.94393 9.74618 0.033631 -0.023827 -0.008002 1.04039 12.11160 10.09811 -0.017966 0.012434 -0.006853 1.74232 13.19240 10.63732 0.002278 0.044616 0.008389 3.07429 12.99708 11.02336 -0.040268 0.019351 -0.005714 3.73365 11.80052 10.73941 0.008656 0.007188 -0.002167 1.49643 3.64656 10.05485 -0.007088 -0.033724 0.045890 0.09356 3.06828 10.20727 0.003715 -0.034164 -0.010444 12.63471 3.59444 9.21914 0.029377 -0.010725 0.026901 13.03361 4.30908 8.14202 -0.000635 0.030686 -0.038689 0.90638 4.53263 7.86510 -0.005962 0.006732 -0.013782 1.86462 4.18868 8.75604 -0.050907 -0.018759 0.018889 11.13631 5.87010 7.92881 0.006961 0.014548 0.015904 10.92676 6.99644 7.01319 -0.008338 0.010112 0.014139 11.57334 6.71267 5.80167 -0.000830 0.001901 0.005508 12.36438 5.46945 5.99118 0.009707 0.016615 0.009164 11.44772 7.53943 4.68745 -0.003731 -0.005111 -0.001563 10.68572 8.68443 4.90196 0.000173 -0.003878 -0.008453 10.16165 9.01573 6.15339 -0.012232 -0.007980 -0.006606 10.24003 8.17824 7.25403 -0.000761 -0.005739 0.011148 9.38184 10.26317 6.02820 -0.002170 -0.002278 0.001850 10.15099 9.66797 3.92327 -0.006371 0.007109 0.003311 8.65904 11.69588 4.14502 0.004387 -0.019618 0.000745 7.86092 11.58337 3.00175 0.005183 0.003090 0.012781 7.06341 12.65323 2.59233 0.001216 -0.007633 -0.001764 7.06500 0.36983 3.33848 0.007511 0.012355 0.019730 7.90773 0.49558 4.44932 0.000205 -0.006559 -0.001750 8.70490 12.90704 4.84777 -0.005278 0.007028 0.000978 5.61020 1.72922 1.94405 -0.011956 0.003623 0.046271 4.41899 2.45510 2.04880 0.020921 -0.013348 0.013631 3.77561 2.86588 0.88380 -0.001744 0.003668 0.016675 4.30204 2.54862 13.09912 0.009624 -0.009790 -0.005078 5.48846 1.81920 13.01840 -0.016905 0.006682 -0.000397 6.16157 1.41676 0.70006 0.015349 -0.016713 0.010648 12.12580 6.88560 10.95380 0.008539 0.001755 0.005742 3.41263 8.49001 1.83376 -0.012801 0.002796 0.003654 6.21524 2.14788 8.83374 0.029533 0.008178 0.038060 8.44503 7.44456 12.36174 0.003527 -0.008053 -0.012348 13.45418 13.01483 4.39380 0.005956 0.016548 0.021307 12.34389 1.05281 10.90436 0.081835 0.031799 -0.014323 6.75407 5.62806 4.89711 0.010018 0.015315 0.019580 3.78611 9.66834 9.48040 0.032689 -0.004828 -0.022984 12.11082 5.03784 7.33750 -0.006019 0.028914 0.014145 9.35789 10.57802 4.66508 -0.000252 0.009624 0.016277 3.80723 11.09738 6.71739 -0.015217 -0.018635 0.016311 12.23810 4.87163 12.11394 0.008301 -0.008383 0.015164 12.59508 8.98603 10.07371 0.016955 0.004909 0.001828 3.11397 6.24124 2.43996 -0.012473 -0.006744 -0.005383 3.33827 10.49012 0.60438 -0.018982 -0.008538 -0.017030 12.31301 11.47213 12.64037 0.023059 0.021088 0.019560 7.80076 1.05004 10.17961 0.011592 -0.041851 0.004823 4.82528 3.82363 7.98176 -0.027427 0.026990 -0.008268 9.80254 5.74535 13.27464 0.027893 -0.020857 0.022312 6.52305 8.41767 11.40344 0.002783 0.049133 -0.004013 10.98480 2.77376 2.61452 0.040056 -0.009864 -0.017985 12.00938 11.28867 5.04889 -0.027727 -0.033475 -0.012024 1.50568 1.26802 4.57995 0.024316 0.015808 -0.016096 10.41083 13.31829 10.30879 -0.014013 0.001721 -0.004760 2.26006 3.71766 11.02493 -0.027880 -0.012984 -0.029201 1.23491 1.01060 10.83916 0.004456 -0.035060 0.019940 4.73911 4.43260 5.11767 -0.042554 -0.069913 -0.027999 8.21535 7.43980 4.87880 0.016966 0.023227 0.005235 2.04931 8.10234 9.15079 -0.018802 -0.022628 0.000335 5.96051 10.59441 9.38884 0.023372 0.064262 0.032843 6.23265 1.43999 3.14765 -0.007075 0.001775 -0.024519 10.57920 5.66411 9.00566 0.020861 -0.017914 0.014487 13.11792 4.90844 5.21590 0.013226 -0.012559 -0.036019 8.82421 10.88003 6.93253 -0.007411 -0.004847 0.005052 10.29317 9.68665 2.71586 0.006848 0.004178 -0.028740 1.35632 9.91276 11.91805 -0.007055 -0.005457 -0.004363 1.04772 5.26835 0.46651 0.000461 -0.002462 0.004800 5.25182 10.35996 2.41378 -0.005741 -0.006946 -0.004738 5.40831 11.62086 4.54514 -0.002437 -0.010142 0.002877 2.23119 9.21235 6.18765 0.004552 0.008679 0.007277 2.08705 7.94015 4.05831 0.002422 0.008614 -0.001433 6.52405 11.56880 6.70195 -0.004698 -0.021327 -0.009546 7.54570 0.08797 7.70622 -0.016282 -0.002768 0.005172 3.63213 1.72386 8.49562 0.009742 0.019658 0.012954 2.60428 13.15047 7.49497 0.024114 0.009227 0.000765 5.40143 6.19117 9.69224 0.019719 0.011724 0.013736 8.97789 3.30195 11.85487 -0.011343 -0.011004 -0.008219 10.34016 7.69535 0.77621 -0.002789 -0.018948 0.013096 12.08748 9.43019 0.84414 -0.010667 -0.011746 0.001742 10.19570 11.48414 11.04253 0.011387 0.021315 -0.017735 8.45197 9.74143 10.94112 0.017431 0.010583 -0.006488 1.24626 11.84738 0.10504 -0.013841 -0.008015 -0.011686 1.80925 12.53631 2.42119 -0.025754 0.000210 -0.003830 11.13921 13.06636 3.24737 0.009273 0.006228 0.017355 10.57881 12.27796 0.97894 0.015430 0.000904 0.000346 1.47796 1.83187 7.60943 -0.009716 -0.011614 0.011450 10.98492 12.22686 7.70632 0.005080 -0.000689 -0.010296 9.86398 1.11646 11.94082 0.013777 -0.006757 -0.012602 9.21877 1.89232 0.71026 0.016164 -0.000265 -0.005696 13.34627 2.68099 1.64179 -0.009721 0.006422 0.021514 0.47904 1.85658 12.88708 -0.025204 -0.003787 0.004981 9.01555 4.06780 1.18468 -0.002143 0.003919 -0.023627 7.09609 5.24231 2.23012 0.011608 -0.008918 -0.009146 8.54121 4.13934 6.12502 -0.000225 -0.001355 0.020124 10.44492 2.90549 5.07022 -0.007726 0.007773 0.007771 7.29543 9.09970 7.22196 -0.027706 0.005712 0.018719 3.17081 6.15697 7.16606 0.019919 -0.010622 -0.020472 1.13440 10.14471 9.28968 0.002569 -0.033113 -0.013611 13.50827 12.13536 9.93835 0.015509 -0.008294 -0.004336 3.60576 0.32687 11.53811 -0.011145 0.019597 0.003768 4.77487 11.68230 11.03035 -0.030067 0.008057 -0.006800 13.29752 3.36717 11.21617 0.014396 0.005460 0.005444 11.57739 3.42796 9.42122 0.004702 -0.003585 0.009035 1.18202 5.00941 6.92478 -0.017031 0.012913 -0.027064 2.91769 4.40292 8.57914 0.007271 0.000250 -0.022835 11.88531 7.28961 3.72013 -0.013306 0.011810 -0.002284 9.78696 8.42416 8.21533 0.009104 -0.016276 -0.008642 7.84035 10.64544 2.44796 -0.007468 -0.011212 -0.007092 6.40650 12.53823 1.73134 0.005540 -0.010180 -0.001503 7.89415 1.43122 5.00410 -0.000112 0.012642 0.001307 9.33853 13.00174 5.72803 -0.014984 0.008223 -0.010460 4.02747 2.70252 3.03627 0.012830 -0.002787 0.017784 2.85327 3.44548 0.96019 0.030126 -0.009962 0.009684 5.90863 1.54287 12.05173 -0.001520 0.000345 -0.023295 7.09964 0.86821 0.62335 -0.003947 0.003383 -0.008259 11.33904 6.63429 10.34623 0.013845 0.000186 0.007288 3.78206 2.87435 12.20048 -0.005693 -0.004283 -0.014668 ----------------------------------------------------------------------------------- total drift: -0.012549 -0.042520 0.057332 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6043574863 eV energy without entropy= -1428.6539085733 energy(sigma->0) = -1428.62087452 d Force = 0.2071958E-01[ 0.594E-04, 0.414E-01] d Energy = 0.2059805E-01 0.122E-03 d Force = 0.3866883E+02[ 0.386E+02, 0.388E+02] d Ewald = 0.3866878E+02 0.498E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 1) --------------------------------------- eigenvalue-minimisations : 900 total energy-change (2. order) :-0.4788103E-03 (-0.5236573E-01) number of electron 692.0000004 magnetization augmentation part 29.5045289 magnetization free energy = -0.142860483811E+04 energy without entropy= -0.142865415519E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 2) --------------------------------------- eigenvalue-minimisations : 1052 total energy-change (2. order) :-0.1158207E-02 (-0.1516009E-02) number of electron 692.0000004 magnetization augmentation part 29.5067644 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9120 0.9120 free energy = -0.142860599632E+04 energy without entropy= -0.142865516910E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 3) --------------------------------------- eigenvalue-minimisations : 1068 total energy-change (2. order) : 0.1148808E-03 (-0.5868187E-04) number of electron 692.0000004 magnetization augmentation part 29.5067496 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3716 1.0479 1.6952 free energy = -0.142860588144E+04 energy without entropy= -0.142865505315E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 4) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) : 0.3964351E-04 (-0.2161215E-04) number of electron 692.0000004 magnetization augmentation part 29.5056547 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3426 2.2003 0.9137 0.9137 free energy = -0.142860584180E+04 energy without entropy= -0.142865492418E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 5) --------------------------------------- eigenvalue-minimisations : 892 total energy-change (2. order) : 0.1837281E-05 (-0.4416364E-05) number of electron 692.0000004 magnetization augmentation part 29.5056547 magnetization free energy = -0.142860583996E+04 energy without entropy= -0.142865491113E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.8721 15 -54.3753 16 -54.4904 17 -55.6899 18 -54.2686 19 -54.3651 20 -55.4150 21 -54.4188 22 -54.2583 23 -57.4300 24 -55.5432 25 -55.5388 26 -57.4759 27 -55.4441 28 -55.5500 29 -55.5138 30 -55.3650 31 -57.4073 32 -57.4592 33 -55.3374 34 -54.1375 35 -54.0882 36 -55.4489 37 -53.9014 38 -54.1610 39 -55.5933 40 -54.1577 41 -54.3223 42 -55.2708 43 -54.2814 44 -54.1359 45 -57.3172 46 -55.3472 47 -55.4293 48 -57.3122 49 -55.2974 50 -55.5022 51 -55.2698 52 -55.2176 53 -56.9631 54 -57.5158 55 -55.3898 56 -54.2220 57 -54.3059 58 -55.7221 59 -54.1949 60 -54.2879 61 -56.0062 62 -54.4102 63 -54.5851 64 -55.4355 65 -54.6913 66 -54.5371 67 -57.2323 68 -55.4066 69 -55.4059 70 -57.2960 71 -55.2479 72 -55.3510 73 -55.3940 74 -55.3273 75 -57.3364 76 -57.1835 77 -55.3270 78 -54.1870 79 -54.2352 80 -55.7674 81 -54.1518 82 -54.2025 83 -56.4621 84 -55.0430 85 -55.0408 86 -56.0580 87 -55.1958 88 -54.6393 89 -57.8800 90 -55.6103 91 -55.6172 92 -57.7278 93 -55.4257 94 -55.4535 95 -55.4346 96 -55.4126 97 -57.3594 98 -57.3043 99 -55.4641 100 -54.5582 101 -54.4458 102 -55.8775 103 -54.3299 104 -54.5357 105 -55.4762 106 -53.8016 107 -53.8619 108 -53.6681 109 -53.9926 110 -54.0552 111 -70.2868 112 -70.6176 113 -70.9204 114 -70.8785 115 -70.7039 116 -70.5782 117 -70.6131 118 -70.7081 119 -71.1997 120 -70.8081 121 -77.2686 122 -75.8521 123 -75.8236 124 -75.9439 125 -76.0023 126 -76.8759 127 -76.0956 128 -76.1955 129 -76.1459 130 -76.1586 131 -77.3230 132 -76.0938 133 -75.9438 134 -75.5566 135 -75.7705 136 -77.2000 137 -75.8521 138 -76.0278 139 -76.0262 140 -75.8809 141 -77.1386 142 -76.6981 143 -76.4473 144 -76.0724 145 -75.9898 146 -37.9610 147 -38.1155 148 -37.6241 149 -37.6368 150 -37.7571 151 -37.7676 152 -37.4956 153 -37.5188 154 -37.7576 155 -37.6636 156 -38.4157 157 -38.2279 158 -37.2905 159 -37.4265 160 -36.9719 161 -37.2946 162 -37.3507 163 -37.4352 164 -37.5955 165 -37.4566 166 -38.3017 167 -38.1355 168 -37.2696 169 -37.7341 170 -37.4240 171 -37.4523 172 -37.6411 173 -37.7413 174 -38.0466 175 -37.8850 176 -38.1847 177 -38.2733 178 -37.2842 179 -37.6880 180 -37.3815 181 -37.2170 182 -37.8791 183 -38.1113 184 -38.1980 185 -37.7419 186 -38.3404 187 -38.3754 188 -37.7109 189 -37.7567 190 -37.6107 191 -37.8243 192 -36.8975 193 -37.0543 194 -37.3504 195 -37.5889 196 -39.8692 197 -36.8366 E-fermi : -0.4036 XC(G=0): -7.3480 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies 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-0.008361 13.45421 13.01536 4.39440 -0.009514 -0.008897 0.020648 12.34686 1.05399 10.90411 -0.058477 -0.040733 -0.035044 6.75443 5.62832 4.89795 -0.002711 -0.001955 0.012514 3.78714 9.66838 9.47953 -0.031348 -0.020051 -0.015125 12.11097 5.03901 7.33812 0.012219 0.013405 -0.013020 9.35789 10.57844 4.66551 0.015898 -0.015369 -0.002014 3.80720 11.09686 6.71777 -0.007421 -0.010143 0.014476 12.23852 4.87143 12.11457 0.009194 -0.008202 0.013955 12.59582 8.98611 10.07386 0.018442 0.002569 0.004919 3.11349 6.24111 2.43975 -0.012693 0.003601 -0.009853 3.33749 10.48972 0.60373 -0.009438 0.016140 -0.017102 12.31351 11.47265 12.64116 -0.012324 -0.030502 -0.063504 7.80065 1.04920 10.17946 -0.015171 0.013252 -0.008990 4.82492 3.82438 7.98214 -0.021082 0.013702 -0.004892 9.80266 5.74484 13.27470 0.012325 -0.010673 0.007924 6.52389 8.41892 11.40353 0.018566 0.019951 -0.001221 10.98580 2.77370 2.61353 -0.040419 0.045174 0.080875 12.00878 11.28815 5.04847 -0.005727 0.004965 -0.002382 1.50572 1.26780 4.57988 -0.005662 -0.008874 0.006096 10.41110 13.31873 10.30837 -0.080801 -0.024571 0.023093 2.25880 3.71700 11.02399 0.049168 -0.008527 0.072228 1.23476 1.00903 10.83971 -0.010989 0.052427 0.027697 4.73850 4.43109 5.11681 0.064994 0.062868 0.011278 8.21496 7.44021 4.87961 0.030062 0.026318 0.001464 2.04985 8.10185 9.15054 -0.081270 -0.041222 0.010858 5.96005 10.59586 9.38983 -0.049262 -0.020196 -0.005852 6.23234 1.44009 3.14677 0.030382 -0.015578 0.050645 10.58023 5.66335 9.00594 0.009125 -0.013936 0.032665 13.11782 4.90841 5.21509 -0.015351 0.008390 0.004965 8.82411 10.87959 6.93252 -0.012621 0.002663 0.014993 10.29337 9.68687 2.71509 -0.004619 0.006701 0.031964 1.35605 9.91233 11.91798 -0.005186 0.004802 -0.007262 1.04780 5.26854 0.46661 -0.002908 -0.020224 0.012012 5.25128 10.35947 2.41386 0.003840 -0.002884 -0.017955 5.40789 11.62014 4.54534 0.010910 0.001554 -0.002881 2.23168 9.21287 6.18770 0.003265 0.008177 0.007905 2.08749 7.94083 4.05817 -0.008147 -0.001546 -0.000981 6.52324 11.56838 6.70174 0.005579 -0.020427 -0.008586 7.54412 0.08787 7.70642 0.022103 -0.001606 0.008639 3.63315 1.72424 8.49593 -0.008739 0.031577 0.019990 2.60612 13.15089 7.49499 -0.029171 0.003134 0.001383 5.40260 6.19139 9.69303 0.003294 0.020444 0.001140 8.97704 3.30177 11.85430 0.004253 -0.016915 0.003861 10.34004 7.69499 0.77640 -0.004635 -0.007563 0.001205 12.08656 9.42966 0.84380 -0.000765 -0.012060 0.012200 10.19619 11.48462 11.04209 0.008552 0.003528 -0.005627 8.45311 9.74188 10.94117 0.006534 0.009099 -0.014691 1.24506 11.84717 0.10487 0.005280 -0.010805 -0.022144 1.80743 12.53634 2.42097 0.006578 -0.000531 -0.004407 11.14037 13.06643 3.24773 -0.012583 0.011415 0.023936 10.58040 12.27799 0.97907 -0.030525 -0.000496 -0.011585 1.47714 1.83109 7.60992 0.016934 0.006668 0.006089 10.98571 12.22727 7.70585 -0.010693 -0.009423 -0.005343 9.86519 1.11638 11.94059 -0.016815 -0.015519 -0.026792 9.22022 1.89237 0.70994 -0.022423 -0.004794 -0.002491 13.34523 2.68109 1.64236 -0.003556 0.005674 0.020650 0.47726 1.85639 12.88733 0.004685 -0.002769 0.005145 9.01537 4.06795 1.18420 -0.004959 0.004725 -0.017004 7.09698 5.24164 2.22993 -0.006093 0.004183 -0.018780 8.54124 4.13925 6.12538 0.002329 -0.002668 0.008967 10.44413 2.90612 5.07034 -0.003830 0.005926 0.003961 7.29373 9.09957 7.22277 0.008594 0.024724 0.011612 3.17222 6.15693 7.16520 -0.010126 -0.024124 -0.015181 1.13505 10.14382 9.28943 0.001812 -0.024894 -0.011656 13.50968 12.13506 9.93832 -0.018603 -0.009247 -0.010637 3.60490 0.32736 11.53797 -0.009496 0.017059 0.004755 4.77296 11.68264 11.02986 0.009273 0.007611 0.004427 13.29822 3.36741 11.21637 0.013214 -0.006263 -0.010714 11.57829 3.42790 9.42151 0.031000 -0.000986 0.007338 1.18108 5.00964 6.92419 -0.001520 0.017820 -0.035326 2.91720 4.40279 8.57824 -0.063003 -0.017971 -0.001163 11.88464 7.29016 3.72024 -0.004429 0.004364 -0.014308 9.78741 8.42344 8.21486 -0.004151 -0.007101 0.016950 7.84006 10.64522 2.44783 -0.006228 -0.002753 -0.001334 6.40703 12.53778 1.73160 0.000784 -0.007749 -0.006514 7.89417 1.43155 5.00402 0.000864 0.006864 0.000402 9.33773 13.00210 5.72737 -0.003304 0.008794 0.005367 4.02826 2.70226 3.03663 0.006918 0.000956 0.023802 2.85495 3.44482 0.96054 0.000630 0.007865 0.015063 5.90822 1.54310 12.05121 -0.002305 0.000284 -0.012652 7.09881 0.86874 0.62306 0.023332 -0.013258 -0.007652 11.34009 6.63444 10.34688 0.006412 -0.000918 0.001232 3.78222 2.87390 12.20024 -0.009357 -0.001369 -0.012026 ----------------------------------------------------------------------------------- total drift: -0.017926 -0.044814 0.065384 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6058399600 eV energy without entropy= -1428.6549111331 energy(sigma->0) = -1428.62219702 d Force = 0.1476120E-02[-0.238E-02, 0.533E-02] d Energy = 0.1482474E-02-0.635E-05 d Force =-0.6347744E+01[-0.637E+01,-0.633E+01] d Ewald =-0.6347738E+01-0.508E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001482 1 .order -0.001476 -0.005328 0.002376 (g-gl).g = 0.856E-02 g.g = 0.841E-02 gl.gl = 0.461E-01 g(Force) = 0.841E-02 g(Stress)= 0.000E+00 ortho =-0.125E-03 gamma = 0.18560 trial = 0.63545 opt step = 0.43947 (harmonic = 0.43947) maximal distance =0.00205921 next E = -1428.606200 (d E = -0.00184) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 1) --------------------------------------- eigenvalue-minimisations : 900 total energy-change (2. order) :-0.2735152E-03 (-0.4977781E-02) number of electron 692.0000003 magnetization augmentation part 29.5059295 magnetization free energy = -0.142860611531E+04 energy without entropy= -0.142865518261E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 2) --------------------------------------- eigenvalue-minimisations : 1052 total energy-change (2. order) :-0.1022746E-03 (-0.1416899E-03) number of electron 692.0000003 magnetization augmentation part 29.5052220 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9026 0.9026 free energy = -0.142860621759E+04 energy without entropy= -0.142865532679E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 3) --------------------------------------- eigenvalue-minimisations : 1044 total energy-change (2. order) : 0.1137703E-04 (-0.6063835E-05) number of electron 692.0000003 magnetization augmentation part 29.5051760 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3331 1.0938 1.5724 free energy = -0.142860620621E+04 energy without entropy= -0.142865528208E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 4) --------------------------------------- eigenvalue-minimisations : 604 total energy-change (2. order) : 0.4151545E-05 (-0.1837653E-05) number of electron 692.0000003 magnetization augmentation part 29.5051760 magnetization free energy = -0.142860620206E+04 energy without entropy= -0.142865527724E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2650 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 -55.8730 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 -54.1369 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 -55.4256 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 -71.1979 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 -75.8866 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 -37.6367 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 -37.4541 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 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9893 2.00000 2 -22.6681 2.00000 3 -22.6626 2.00000 4 -22.6283 2.00000 5 -22.6266 2.00000 6 -22.5768 2.00000 7 -22.5506 2.00000 8 -22.5353 2.00000 9 -22.4663 2.00000 10 -22.4472 2.00000 11 -22.4017 2.00000 12 -22.3945 2.00000 13 -22.3593 2.00000 14 -22.2879 2.00000 15 -22.2317 2.00000 16 -22.1024 2.00000 17 -22.0900 2.00000 18 -21.9809 2.00000 19 -21.9328 2.00000 20 -21.8929 2.00000 21 -21.8869 2.00000 22 -21.8603 2.00000 23 -21.8163 2.00000 24 -21.7478 2.00000 25 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124 -9.8041 2.00000 125 -9.7178 2.00000 126 -9.5742 2.00000 127 -9.4757 2.00000 128 -9.4255 2.00000 129 -9.3357 2.00000 130 -9.2245 2.00000 131 -9.1796 2.00000 132 -9.1217 2.00000 133 -9.1005 2.00000 134 -9.0462 2.00000 135 -8.9526 2.00000 136 -8.8633 2.00000 137 -8.8201 2.00000 138 -8.8040 2.00000 139 -8.7927 2.00000 140 -8.7101 2.00000 141 -8.6973 2.00000 142 -8.4710 2.00000 143 -8.4090 2.00000 144 -8.3483 2.00000 145 -8.2885 2.00000 146 -8.1411 2.00000 147 -8.1061 2.00000 148 -8.0768 2.00000 149 -8.0075 2.00000 150 -7.9022 2.00000 151 -7.8598 2.00000 152 -7.8433 2.00000 153 -7.7940 2.00000 154 -7.7846 2.00000 155 -7.7120 2.00000 156 -7.6680 2.00000 157 -7.6252 2.00000 158 -7.5730 2.00000 159 -7.5274 2.00000 160 -7.4225 2.00000 161 -7.3899 2.00000 162 -7.3427 2.00000 163 -7.2951 2.00000 164 -7.2148 2.00000 165 -7.1972 2.00000 166 -7.1601 2.00000 167 -7.1407 2.00000 168 -7.1252 2.00000 169 -7.1162 2.00000 170 -7.1006 2.00000 171 -7.0560 2.00000 172 -7.0335 2.00000 173 -7.0262 2.00000 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----------------------------------------------------------------------------------- total drift: -0.010745 -0.043838 0.057660 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6062020586 eV energy without entropy= -1428.6552772382 energy(sigma->0) = -1428.62256045 d Force = 0.3639627E-03[-0.492E-05, 0.733E-03] d Energy = 0.3620986E-03 0.186E-05 d Force = 0.1961769E+01[ 0.196E+01, 0.196E+01] d Ewald = 0.1961770E+01-0.709E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 1) --------------------------------------- eigenvalue-minimisations : 900 total energy-change (2. order) :-0.4367571E-03 (-0.4692266E-01) number of electron 692.0000002 magnetization augmentation part 29.5028989 magnetization free energy = -0.142860664297E+04 energy without entropy= -0.142865563322E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 2) --------------------------------------- eigenvalue-minimisations : 1036 total energy-change (2. order) :-0.8943963E-03 (-0.1157115E-02) number of electron 692.0000002 magnetization augmentation part 29.5049032 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8884 0.8884 free energy = -0.142860753736E+04 energy without entropy= -0.142865674652E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 3) --------------------------------------- eigenvalue-minimisations : 1060 total energy-change (2. order) : 0.7729880E-04 (-0.4218174E-04) number of electron 692.0000002 magnetization augmentation part 29.5043705 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3346 0.9745 1.6946 free energy = -0.142860746006E+04 energy without entropy= -0.142865655995E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 4) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) : 0.2094423E-04 (-0.1602817E-04) number of electron 692.0000002 magnetization augmentation part 29.5037164 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3181 2.2037 0.8753 0.8753 free energy = -0.142860743912E+04 energy without entropy= -0.142865665156E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 5) --------------------------------------- eigenvalue-minimisations : 812 total energy-change (2. order) :-0.2676170E-06 (-0.3582653E-05) number of electron 692.0000002 magnetization augmentation part 29.5037164 magnetization free energy = -0.142860743939E+04 energy without entropy= -0.142865658107E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.6888 18 -54.2708 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 -55.4436 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 -55.5922 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 -55.7197 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 -55.2461 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 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-8.15151 -0.00172 -5.14079 augment 137.02924 139.40751 140.85102 -0.37370 2.27516 0.26510 Kinetic 11604.44046 11704.89326 11663.68507 -16.87297 -81.19573 -74.94517 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -21.6627943 -16.9148962 -19.4785518 2.2826198 -1.7090906 3.9278274 in kB -14.1281309 -11.0316271 -12.7036026 1.4886884 -1.1146418 2.5616667 external PRESSURE = -12.6211202 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 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0.189E-11 -.174E-11 0.136E-11 -.836E+01 -.492E+01 -.604E+02 -.156E-01 0.115E-01 0.599E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.66705 5.99215 11.87040 0.000769 -0.006026 0.007785 0.29848 6.68918 12.46704 -0.007501 -0.005026 0.004229 0.38603 7.96405 11.88899 -0.003608 -0.006878 0.004400 12.84150 8.08087 10.85911 0.005625 -0.000374 0.002961 1.31234 8.90498 12.32495 0.007318 -0.000970 0.008731 2.12770 8.48873 13.37164 0.001705 0.001585 0.002371 2.05331 7.20506 0.46031 0.009606 0.004497 0.014155 1.14242 6.25479 0.01366 0.001470 -0.002001 0.004973 2.90962 7.17210 1.67556 -0.014727 -0.000208 -0.012519 3.02723 9.31685 0.74170 -0.006036 0.014160 -0.008785 3.67673 9.06585 3.10779 -0.005508 0.004218 0.003452 4.61262 10.08817 3.25117 0.006945 0.017156 0.002128 4.69819 10.80034 4.44920 0.002732 -0.001997 -0.009669 3.84290 10.46915 5.49784 -0.003981 -0.010243 -0.005238 2.91215 9.43115 5.36356 -0.013599 -0.013664 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1.18057 5.01019 6.92305 -0.009472 0.002795 -0.002758 2.91584 4.40239 8.57771 -0.025322 -0.011992 -0.001163 11.88420 7.29054 3.71998 -0.006540 0.003694 -0.005649 9.78756 8.42291 8.21497 -0.004715 -0.003932 0.014576 7.83977 10.64499 2.44769 -0.005079 0.005029 0.004472 6.40728 12.53738 1.73155 0.007127 -0.006084 0.002966 7.89419 1.43191 5.00402 0.002243 0.002209 -0.000590 9.33726 13.00247 5.72716 -0.000590 0.006255 0.007606 4.02878 2.70216 3.03739 0.008670 -0.000662 0.017390 2.85580 3.44466 0.96104 -0.004058 0.010399 0.014667 5.90803 1.54318 12.05057 -0.008370 0.003925 0.011050 7.09896 0.86868 0.62274 0.005526 -0.003342 -0.001933 11.34069 6.63447 10.34720 0.012837 -0.000292 0.006773 3.78204 2.87368 12.19978 -0.000700 -0.006136 0.007006 ----------------------------------------------------------------------------------- total drift: -0.014651 -0.047057 0.063361 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6074393882 eV energy without entropy= -1428.6565810724 energy(sigma->0) = -1428.62381995 d Force = 0.1241801E-02[-0.104E-02, 0.353E-02] d Energy = 0.1237330E-02 0.447E-05 d Force =-0.2716286E+01[-0.272E+01,-0.271E+01] d Ewald =-0.2716286E+01 0.167E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001237 1 .order -0.001242 -0.003528 0.001045 (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 = 0.69270 trial = 0.59626 opt step = 0.46005 (harmonic = 0.46005) maximal distance =0.00128361 next E = -1428.607563 (d E = -0.00136) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 1) --------------------------------------- eigenvalue-minimisations : 900 total energy-change (2. order) :-0.7994926E-04 (-0.2449753E-02) number of electron 692.0000002 magnetization augmentation part 29.5046269 magnetization free energy = -0.142860751907E+04 energy without entropy= -0.142865671808E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 2) --------------------------------------- eigenvalue-minimisations : 1036 total energy-change (2. order) :-0.4302016E-04 (-0.5939890E-04) number of electron 692.0000002 magnetization augmentation part 29.5041849 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8750 0.8750 free energy = -0.142860756209E+04 energy without entropy= -0.142865670865E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 3) --------------------------------------- eigenvalue-minimisations : 668 total energy-change (2. order) : 0.5037378E-05 (-0.2207547E-05) number of electron 692.0000002 magnetization augmentation part 29.5041849 magnetization free energy = -0.142860755705E+04 energy without entropy= -0.142865672925E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 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0.883E-12 0.885E-12 -.899E-12 -.829E+01 -.492E+01 -.604E+02 -.183E-01 -.180E-02 0.293E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.66688 5.99216 11.87019 0.003361 -0.003767 0.009135 0.29841 6.68912 12.46687 -0.007116 -0.003117 0.004030 0.38596 7.96398 11.88884 -0.002531 -0.005907 0.005519 12.84131 8.08080 10.85898 0.007541 0.000508 0.004183 1.31232 8.90491 12.32491 0.007353 0.002586 0.007471 2.12777 8.48881 13.37162 0.001407 -0.001360 0.004049 2.05337 7.20508 0.46030 0.008378 0.005048 0.012395 1.14241 6.25484 0.01353 0.002553 -0.002001 0.006540 2.90976 7.17208 1.67554 -0.014389 -0.000217 -0.009431 3.02740 9.31694 0.74177 -0.008291 0.008169 -0.008210 3.67684 9.06586 3.10792 -0.006436 0.004052 0.003754 4.61274 10.08829 3.25131 0.003787 0.012714 -0.000125 4.69823 10.80042 4.44931 0.001550 -0.003143 -0.009831 3.84283 10.46908 5.49786 -0.002562 -0.008767 -0.006068 2.91204 9.43103 5.36361 -0.009712 -0.011023 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5.34686 8.65950 8.07242 -0.006578 0.007675 0.003473 4.19236 7.87540 8.03047 0.004354 -0.007213 -0.016791 4.06885 6.77228 7.18191 0.002276 -0.000585 -0.004395 3.18861 8.50055 8.93919 -0.067362 -0.015257 0.016400 5.14590 9.75902 9.04792 0.001352 -0.020664 -0.022582 3.07712 10.78970 10.01461 0.003040 0.004895 -0.004995 1.71221 10.94300 9.74560 -0.017872 0.000157 -0.011941 1.04122 12.11180 10.09786 0.004388 -0.021085 -0.018128 1.74162 13.19388 10.63719 -0.001885 -0.028250 -0.012513 3.07265 12.99795 11.02314 0.015087 0.001555 0.002699 3.73229 11.80120 10.73872 -0.012045 0.004647 -0.008622 1.49455 3.64462 10.05543 0.047416 -0.001795 0.019147 0.09403 3.06654 10.20730 -0.004799 0.016259 0.007429 12.63664 3.59460 9.21942 -0.023953 -0.000382 -0.010016 13.03351 4.31019 8.14125 -0.004687 -0.001073 0.011787 0.90562 4.53313 7.86425 0.007401 0.003800 -0.009393 1.86225 4.18779 8.75671 0.001783 0.000237 -0.018538 11.13703 5.87095 7.92964 -0.003005 0.004888 0.020911 10.92666 6.99671 7.01388 0.005086 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13.01852 0.016202 -0.014803 -0.004221 6.16108 1.41655 0.70085 0.001624 -0.006298 -0.013956 12.12708 6.88577 10.95472 0.007081 -0.004431 0.008104 3.41153 8.49000 1.83347 -0.008982 -0.000719 -0.004632 6.21600 2.14849 8.83557 -0.026266 0.012713 -0.012088 8.44540 7.44418 12.36104 0.006980 -0.002354 -0.007737 13.45410 13.01544 4.39500 -0.010841 -0.015131 -0.014829 12.34714 1.05382 10.90341 -0.048535 -0.021005 -0.000119 6.75453 5.62845 4.89845 -0.000989 -0.010014 0.006394 3.78708 9.66805 9.47896 -0.026233 -0.005256 -0.005402 12.11115 5.03965 7.33815 0.016868 0.007210 -0.009358 9.35813 10.57835 4.66567 0.004679 -0.001002 -0.010157 3.80698 11.09647 6.71816 0.002863 0.000961 0.002609 12.23881 4.87122 12.11501 0.017107 0.008964 0.010672 12.59638 8.98620 10.07397 0.018449 -0.002699 0.008974 3.11311 6.24110 2.43952 -0.009612 -0.005960 0.001781 3.33705 10.48983 0.60322 -0.015930 -0.010776 -0.011896 12.31357 11.47241 12.64049 -0.011325 -0.022218 -0.032906 7.80048 1.04895 10.17932 0.012758 -0.035788 0.008380 4.82434 3.82493 7.98211 0.006486 0.001927 0.021187 9.80307 5.74443 13.27498 -0.004824 -0.002753 -0.007599 6.52437 8.41982 11.40350 0.013748 0.026940 -0.003092 10.98563 2.77432 2.61442 -0.016185 0.021761 0.027364 12.00838 11.28789 5.04827 -0.014628 -0.011095 -0.009942 1.50582 1.26773 4.57985 0.012370 0.007179 -0.005733 10.40986 13.31847 10.30860 0.084162 0.042188 -0.017326 2.25911 3.71665 11.02471 -0.025897 -0.016404 -0.020464 1.23458 1.00923 10.84038 -0.008662 0.038336 0.022300 4.73911 4.43130 5.11663 -0.032202 -0.072814 -0.031983 8.21546 7.44086 4.87984 -0.001267 0.008168 0.018162 2.04861 8.10097 9.15065 0.045022 0.000852 -0.017047 5.95936 10.59629 9.39017 0.016358 0.046569 0.021948 6.23270 1.43987 3.14720 0.009499 0.000243 0.023621 10.58073 5.66285 9.00660 0.016838 -0.003632 0.012022 13.11764 4.90846 5.21476 -0.004404 0.001928 -0.004684 8.82385 10.87951 6.93279 -0.002459 -0.009296 -0.001412 10.29338 9.68704 2.71525 0.000322 0.009882 -0.024012 1.35587 9.91228 11.91783 -0.002812 0.011525 -0.008198 1.04777 5.26825 0.46685 -0.001885 -0.014624 0.010089 5.25120 10.35929 2.41356 0.001602 -0.003653 -0.015852 5.40796 11.61995 4.54536 0.008733 -0.001909 -0.005594 2.23186 9.21316 6.18788 0.009446 0.008965 -0.001297 2.08747 7.94099 4.05812 -0.002259 0.005712 0.001250 6.52314 11.56784 6.70150 0.000581 -0.008572 -0.003780 7.54404 0.08781 7.70662 0.013408 -0.000433 0.008529 3.63327 1.72493 8.49638 0.001009 0.014306 0.010793 2.60619 13.15109 7.49502 -0.006758 0.004990 0.001156 5.40301 6.19183 9.69329 0.005548 0.014663 0.000717 8.97687 3.30140 11.85419 -0.002814 -0.008872 0.000893 10.33993 7.69468 0.77654 -0.004103 -0.004166 -0.001641 12.08629 9.42929 0.84394 -0.009340 -0.010645 0.002264 10.19649 11.48491 11.04181 0.007388 0.001488 -0.004771 8.45355 9.74218 10.94091 0.006282 0.006753 -0.013823 1.24482 11.84691 0.10441 0.001336 -0.010079 -0.019268 1.80701 12.53634 2.42083 0.006743 -0.000919 -0.003980 11.14046 13.06667 3.24829 0.005596 0.004265 0.004302 10.58034 12.27800 0.97892 -0.008815 0.000645 -0.005949 1.47718 1.83097 7.61018 0.013414 0.002877 0.002172 10.98573 12.22719 7.70561 0.006409 0.004848 -0.003125 9.86526 1.11608 11.94005 -0.003805 -0.011396 -0.018456 9.22026 1.89231 0.70980 -0.019836 -0.003685 -0.002098 13.34491 2.68124 1.64294 -0.013580 0.002213 0.013206 0.47682 1.85629 12.88749 0.001430 -0.001599 0.009204 9.01524 4.06808 1.18369 -0.010004 0.006450 -0.004725 7.09714 5.24151 2.22955 -0.005596 0.004015 -0.012877 8.54128 4.13918 6.12572 0.002813 -0.002711 -0.002092 10.44387 2.90639 5.07048 -0.006075 0.007541 0.001975 7.29334 9.09996 7.22323 0.002495 0.014998 0.006640 3.17247 6.15648 7.16466 -0.002594 -0.015288 -0.012373 1.13522 10.14304 9.28911 0.008042 -0.012080 -0.004792 13.50976 12.13480 9.93813 -0.008906 -0.008707 -0.008868 3.60451 0.32785 11.53804 -0.014109 0.009157 0.000279 4.77252 11.68288 11.02978 0.000205 0.010618 0.002914 13.29866 3.36740 11.21627 0.008617 -0.003612 -0.000068 11.57898 3.42785 9.42175 0.016755 -0.001105 0.007132 1.18076 5.01005 6.92335 -0.008801 0.005804 -0.009478 2.91618 4.40249 8.57789 -0.029103 -0.012091 -0.002682 11.88435 7.29042 3.72003 -0.006748 0.004345 -0.006765 9.78749 8.42309 8.21498 -0.003706 -0.005285 0.013328 7.83985 10.64505 2.44773 -0.005447 0.002722 0.002701 6.40718 12.53750 1.73155 0.006050 -0.006646 0.001123 7.89418 1.43180 5.00402 0.001848 0.003610 -0.000360 9.33743 13.00236 5.72725 -0.001959 0.006761 0.006036 4.02860 2.70220 3.03719 0.008626 -0.000534 0.018284 2.85549 3.44475 0.96090 -0.001057 0.008632 0.014293 5.90810 1.54315 12.05075 -0.007107 0.003151 0.005155 7.09899 0.86866 0.62284 0.007429 -0.004373 -0.003341 11.34048 6.63445 10.34708 0.011917 -0.000402 0.005879 3.78207 2.87376 12.19990 -0.002296 -0.005403 0.002830 ----------------------------------------------------------------------------------- total drift: -0.006976 -0.043809 0.071230 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6075570526 eV energy without entropy= -1428.6567292465 energy(sigma->0) = -1428.62394778 d Force = 0.1229824E-03[ 0.735E-05, 0.239E-03] d Energy = 0.1176644E-03 0.532E-05 d Force = 0.6217478E+00[ 0.621E+00, 0.622E+00] d Ewald = 0.6217469E+00 0.875E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.3029722E-04 (-0.4240100E-01) number of electron 692.0000002 magnetization augmentation part 29.5023231 magnetization free energy = -0.142860753179E+04 energy without entropy= -0.142865663611E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 2) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) :-0.9141314E-03 (-0.1118504E-02) number of electron 692.0000002 magnetization augmentation part 29.5039715 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8991 0.8991 free energy = -0.142860844592E+04 energy without entropy= -0.142865766006E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 3) --------------------------------------- eigenvalue-minimisations : 1052 total energy-change (2. order) : 0.5104389E-04 (-0.3465128E-04) number of electron 692.0000002 magnetization augmentation part 29.5032391 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3153 1.0337 1.5969 free energy = -0.142860839488E+04 energy without entropy= -0.142865751032E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 4) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) : 0.5571063E-05 (-0.1205829E-04) number of electron 692.0000002 magnetization augmentation part 29.5028636 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3390 2.2088 0.9042 0.9042 free energy = -0.142860838931E+04 energy without entropy= -0.142865752079E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 5) --------------------------------------- eigenvalue-minimisations : 724 total energy-change (2. order) :-0.1565670E-05 (-0.2603626E-05) number of electron 692.0000002 magnetization augmentation part 29.5028636 magnetization free energy = -0.142860839087E+04 energy without entropy= -0.142865743649E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -54.3756 16 -54.4907 17 -55.6878 18 -54.2709 19 -54.3649 20 -55.4136 21 -54.4192 22 -54.2585 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 -55.5918 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 -55.2657 52 -55.2129 53 -56.9581 54 -57.5138 55 -55.3881 56 -54.2225 57 -54.3083 58 -55.7177 59 -54.1964 60 -54.2873 61 -55.9984 62 -54.4027 63 -54.5781 64 -55.4257 65 -54.6831 66 -54.5262 67 -57.2355 68 -55.4063 69 -55.4059 70 -57.2968 71 -55.2470 72 -55.3518 73 -55.3956 74 -55.3266 75 -57.3377 76 -57.1896 77 -55.3266 78 -54.1873 79 -54.2369 80 -55.7656 81 -54.1534 82 -54.2020 83 -56.4639 84 -55.0451 85 -55.0367 86 -56.0549 87 -55.1952 88 -54.6381 89 -57.8797 90 -55.6108 91 -55.6172 92 -57.7274 93 -55.4255 94 -55.4528 95 -55.4341 96 -55.4123 97 -57.3593 98 -57.3044 99 -55.4622 100 -54.5573 101 -54.4439 102 -55.8755 103 -54.3268 104 -54.5329 105 -55.4780 106 -53.8064 107 -53.8648 108 -53.6729 109 -53.9971 110 -54.0602 111 -70.2843 112 -70.6195 113 -70.9166 114 -70.8764 115 -70.7022 116 -70.5760 117 -70.6084 118 -70.7048 119 -71.1941 120 -70.8063 121 -77.2666 122 -75.8508 123 -75.8248 124 -75.9445 125 -76.0016 126 -76.8732 127 -76.1067 128 -76.1969 129 -76.1516 130 -76.1652 131 -77.3167 132 -76.0979 133 -75.9504 134 -75.5470 135 -75.7667 136 -77.1983 137 -75.8597 138 -76.0316 139 -76.0266 140 -75.8935 141 -77.1382 142 -76.6986 143 -76.4499 144 -76.0732 145 -75.9904 146 -37.9649 147 -38.1128 148 -37.6242 149 -37.6348 150 -37.7552 151 -37.7657 152 -37.4911 153 -37.5093 154 -37.7487 155 -37.6492 156 -38.4145 157 -38.2222 158 -37.2921 159 -37.4187 160 -36.9686 161 -37.2919 162 -37.3496 163 -37.4311 164 -37.5841 165 -37.4458 166 -38.2963 167 -38.1239 168 -37.2558 169 -37.7282 170 -37.4231 171 -37.4453 172 -37.6313 173 -37.7331 174 -38.0400 175 -37.8741 176 -38.1780 177 -38.2664 178 -37.2780 179 -37.6811 180 -37.3825 181 -37.2079 182 -37.8882 183 -38.1209 184 -38.1865 185 -37.7602 186 -38.3358 187 -38.3725 188 -37.7115 189 -37.7511 190 -37.6085 191 -37.8219 192 -36.9006 193 -37.0514 194 -37.3495 195 -37.5834 196 -39.8643 197 -36.8347 E-fermi : -0.4071 XC(G=0): -7.3480 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band 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0.008935 -0.004886 13.45374 13.01529 4.39536 -0.001607 -0.009443 -0.027697 12.34706 1.05349 10.90268 -0.023710 0.005935 0.041383 6.75471 5.62840 4.89932 0.001604 -0.002669 0.001685 3.78668 9.66762 9.47806 -0.011601 0.012342 0.005036 12.11177 5.04075 7.33813 0.010301 0.001986 0.002032 9.35847 10.57837 4.66570 -0.004137 0.005876 0.000368 3.80684 11.09598 6.71869 0.012286 0.012574 -0.013902 12.23962 4.87118 12.11586 0.012041 -0.001554 0.012598 12.59755 8.98624 10.07433 0.014578 0.000926 0.004099 3.11238 6.24091 2.43929 -0.010728 0.003053 -0.001961 3.33603 10.48955 0.60227 -0.008640 0.005504 -0.009362 12.31350 11.47181 12.63928 0.001703 0.000506 0.015836 7.80060 1.04760 10.17935 -0.009363 0.010943 -0.002606 4.82387 3.82570 7.98270 -0.012515 0.010665 0.004972 9.80336 5.74383 13.27508 0.020967 -0.009506 0.009764 6.52539 8.42167 11.40343 0.012368 0.019075 -0.004591 10.98537 2.77541 2.61562 0.009742 -0.008769 -0.039147 12.00748 11.28724 5.04772 -0.002215 0.010689 -0.003215 1.50622 1.26778 4.57965 0.000915 -0.002358 0.001819 10.41084 13.31939 10.30827 -0.043391 -0.013727 0.012138 2.25840 3.71573 11.02460 0.008328 -0.012590 0.011490 1.23417 1.00990 10.84170 0.005077 -0.005636 0.008210 4.73871 4.42929 5.11543 0.058882 0.053977 0.009434 8.21577 7.44178 4.88073 0.008981 0.006296 0.012022 2.04872 8.10003 9.15027 -0.039238 -0.025027 -0.001751 5.95900 10.59825 9.39130 -0.024542 -0.010730 -0.006066 6.23318 1.43970 3.14791 -0.009102 0.008564 -0.012778 10.58189 5.66208 9.00759 0.009604 0.005866 0.013070 13.11733 4.90854 5.21411 -0.001531 0.003466 -0.004978 8.82351 10.87907 6.93300 -0.006199 -0.003786 0.005447 10.29346 9.68751 2.71459 -0.005528 0.006699 0.031792 1.35556 9.91240 11.91746 0.000813 0.010085 -0.004176 1.04773 5.26767 0.46734 -0.000103 -0.004258 0.006550 5.25100 10.35889 2.41293 -0.000410 -0.003250 -0.012402 5.40812 11.61953 4.54529 0.007049 -0.004758 -0.008844 2.23239 9.21380 6.18804 0.007126 0.006025 -0.002768 2.08751 7.94148 4.05806 -0.005107 0.003646 0.002643 6.52282 11.56701 6.70113 -0.003294 0.008507 0.003020 7.54385 0.08771 7.70708 0.000177 -0.000325 0.007431 3.63370 1.72603 8.49716 0.006375 -0.002749 0.001449 2.60661 13.15151 7.49509 0.013346 0.007960 0.001306 5.40386 6.19266 9.69378 0.003058 0.009914 -0.004307 8.97639 3.30079 11.85396 -0.007982 0.001239 0.000402 10.33969 7.69418 0.77669 -0.004003 -0.006043 0.000467 12.08556 9.42854 0.84402 -0.009839 -0.006962 -0.001741 10.19710 11.48535 11.04129 0.004529 -0.002846 -0.002966 8.45444 9.74276 10.94034 0.003502 0.002139 -0.013338 1.24428 11.84636 0.10346 -0.003924 -0.005846 -0.007279 1.80627 12.53633 2.42055 0.002096 -0.001948 -0.006832 11.14101 13.06701 3.24901 0.013175 -0.000351 -0.010965 10.58052 12.27802 0.97867 0.009659 0.002451 0.002622 1.47730 1.83070 7.61062 0.009507 -0.002267 -0.003830 10.98613 12.22736 7.70518 0.010731 0.010626 0.002028 9.86558 1.11550 11.93902 0.015436 -0.000026 0.003432 9.22023 1.89217 0.70953 -0.000701 -0.002991 -0.009971 13.34398 2.68146 1.64396 -0.012293 0.001010 0.009593 0.47593 1.85610 12.88794 0.001087 0.000034 0.015013 9.01483 4.06840 1.18296 -0.012910 0.006848 0.003771 7.09740 5.24130 2.22882 -0.006984 0.004382 -0.002116 8.54139 4.13903 6.12610 0.000831 -0.001826 -0.000046 10.44325 2.90700 5.07069 -0.005682 0.007574 -0.002256 7.29256 9.10066 7.22406 -0.004216 0.000649 -0.002222 3.17305 6.15568 7.16361 0.003795 -0.004361 -0.007211 1.13576 10.14176 9.28863 0.007642 -0.000376 -0.000520 13.51003 12.13427 9.93772 0.000003 -0.008332 -0.008098 3.60356 0.32867 11.53808 -0.012459 0.004942 0.000083 4.77158 11.68346 11.02965 -0.007246 0.011648 0.000154 13.29948 3.36737 11.21624 0.000550 -0.001552 0.012684 11.58028 3.42776 9.42222 -0.017318 -0.003669 0.009247 1.17997 5.01064 6.92217 -0.009872 -0.003266 0.009555 2.91439 4.40188 8.57724 0.010156 -0.004724 -0.006629 11.88373 7.29092 3.71970 -0.007820 0.002637 0.002105 9.78761 8.42242 8.21527 -0.001566 -0.002399 0.003197 7.83945 10.64491 2.44767 -0.003398 -0.001939 0.001553 6.40762 12.53696 1.73159 0.007163 -0.003688 0.004884 7.89425 1.43222 5.00399 0.001857 0.003071 0.000150 9.33686 13.00287 5.72710 0.001417 0.003815 0.008353 4.02936 2.70206 3.03826 0.008039 0.000129 0.012974 2.85644 3.44470 0.96169 0.002489 0.005874 0.012985 5.90770 1.54334 12.05031 -0.003365 0.000243 0.009633 7.09909 0.86863 0.62246 -0.001011 -0.000353 0.000378 11.34143 6.63450 10.34759 0.012709 -0.001003 0.007854 3.78192 2.87338 12.19959 -0.000720 -0.005327 0.012097 ----------------------------------------------------------------------------------- total drift: -0.018840 -0.046002 0.063343 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6083908748 eV energy without entropy= -1428.6574364897 energy(sigma->0) = -1428.62473941 d Force = 0.8340107E-03[-0.782E-03, 0.245E-02] d Energy = 0.8338222E-03 0.188E-06 d Force =-0.6829653E+00[-0.687E+00,-0.679E+00] d Ewald =-0.6829637E+00-0.151E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000834 1 .order -0.000834 -0.002450 0.000782 (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 =-0.540E-04 gamma = 0.84182 trial = 0.50683 opt step = 0.38423 (harmonic = 0.38423) maximal distance =0.00148118 next E = -1428.608486 (d E = -0.00093) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 1) --------------------------------------- eigenvalue-minimisations : 900 total energy-change (2. order) :-0.4670195E-04 (-0.2479961E-02) number of electron 692.0000002 magnetization augmentation part 29.5035636 magnetization free energy = -0.142860843601E+04 energy without entropy= -0.142865750907E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 2) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) :-0.5035720E-04 (-0.6433917E-04) number of electron 692.0000002 magnetization augmentation part 29.5031719 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8805 0.8805 free energy = -0.142860848637E+04 energy without entropy= -0.142865751454E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 3) --------------------------------------- eigenvalue-minimisations : 692 total energy-change (2. order) : 0.3864538E-05 (-0.2045366E-05) number of electron 692.0000002 magnetization augmentation part 29.5031719 magnetization free energy = -0.142860848250E+04 energy without entropy= -0.142865752343E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -54.2709 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 -54.1597 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 -55.4987 51 -55.2667 52 -55.2137 53 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-75.9496 134 -75.5448 135 -75.7657 136 -77.1992 137 -75.8620 138 -76.0298 139 -76.0239 140 -75.8940 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 -37.4324 164 -37.5853 165 -37.4473 166 -38.2970 167 -38.1248 168 -37.2578 169 -37.7298 170 -37.4229 171 -37.4468 172 -37.6312 173 -37.7334 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 -38.3366 187 -38.3732 188 -37.7106 189 -37.7516 190 -37.6080 191 -37.8219 192 -36.9002 193 -37.0527 194 -37.3493 195 -37.5841 196 -39.8652 197 -36.8349 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 -22.2843 2.00000 15 -22.2303 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 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3751.58995 104.44027 -2963.23770 -203.29624 2267.73979 1114.40786 Hartree 6026.34788 9681.79020 6540.63432 -324.04273 1159.59885 205.81419 E(xc) -2772.16694 -2774.27093 -2772.03316 0.98086 5.80290 4.87228 Local -10902.06120-18510.32866-12267.28996 554.08508 -3355.89498 -1241.35405 n-local -1259.82573 -1258.47833 -1257.58625 -8.14770 0.02063 -5.13908 augment 137.03790 139.39902 140.84112 -0.37439 2.27217 0.26442 Kinetic 11605.02069 11704.53079 11663.37300 -16.92716 -81.26163 -74.93827 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -21.4229599 -17.1032525 -19.4842559 2.2777309 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0.529E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 1) --------------------------------------- eigenvalue-minimisations : 900 total energy-change (2. order) :-0.3126672E-03 (-0.1937156E-01) number of electron 692.0000001 magnetization augmentation part 29.5022343 magnetization free energy = -0.142860879904E+04 energy without entropy= -0.142865773617E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 2) --------------------------------------- eigenvalue-minimisations : 1036 total energy-change (2. order) :-0.3843159E-03 (-0.4742234E-03) number of electron 692.0000001 magnetization augmentation part 29.5019150 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9013 0.9013 free energy = -0.142860918335E+04 energy without entropy= -0.142865803080E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 3) --------------------------------------- eigenvalue-minimisations : 1060 total energy-change (2. order) : 0.2544246E-04 (-0.1311699E-04) number of electron 692.0000001 magnetization augmentation part 29.5016681 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3749 1.0022 1.7476 free energy = -0.142860915791E+04 energy without entropy= -0.142865798817E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 4) --------------------------------------- eigenvalue-minimisations : 988 total energy-change (2. order) : 0.3742294E-05 (-0.5812280E-05) number of electron 692.0000001 magnetization augmentation part 29.5016681 magnetization free energy = -0.142860915417E+04 energy without entropy= -0.142865787547E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 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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 -0.070 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 -3752.63496 104.28267 -2963.37736 -202.09226 2267.32570 1115.75739 Hartree 6026.47465 9681.64503 6539.55438 -323.09340 1159.28269 205.80198 E(xc) -2772.15288 -2774.24339 -2772.00145 0.98154 5.80309 4.87751 Local -10901.50496-18510.01534-12265.82009 551.97357 -3355.13743 -1242.40570 n-local -1259.82103 -1258.42772 -1257.54606 -8.14957 0.01367 -5.15323 augment 137.04922 139.39127 140.83121 -0.37501 2.26972 0.26236 Kinetic 11605.53034 11704.12512 11662.82871 -16.96387 -81.30021 -75.06771 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -21.2452377 -17.4279725 -19.7162789 2.2810100 -1.7427713 4.0725917 in kB -13.8558071 -11.3662473 -12.8586445 1.4876385 -1.1366078 2.6560797 external PRESSURE = -12.6935663 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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10.24155 10.63631 11.72060 -0.001376 0.000050 -0.006608 9.25898 9.65210 11.66891 0.002614 -0.000422 -0.004916 12.64344 11.96977 0.42311 -0.008982 0.005785 0.006468 0.44530 12.10343 0.79833 -0.007708 -0.012439 -0.019212 0.76396 12.50202 2.10229 0.009353 0.001069 0.014503 13.27320 12.80123 2.99651 -0.007586 -0.005982 -0.018491 11.93920 12.77602 2.56683 0.001670 -0.002661 -0.006598 11.62002 12.34763 1.29484 0.008635 -0.007985 -0.012758 12.61903 12.31924 5.28959 0.004445 -0.003716 -0.007367 12.67460 13.03342 6.57022 -0.006808 -0.006878 0.009946 0.19250 0.48038 6.50614 0.012457 0.004649 -0.006313 0.67534 0.53331 5.08190 0.001592 -0.010297 -0.019821 0.61343 1.16909 7.64076 0.004186 -0.001841 0.001732 13.38287 0.96477 8.79016 0.009035 -0.007329 0.008322 12.21802 0.20264 8.76528 -0.002669 -0.007083 -0.001247 11.85071 12.89325 7.67531 0.010135 -0.001669 -0.010283 11.52177 0.30948 10.05907 -0.007751 -0.001182 0.001880 0.04736 1.49147 10.20421 -0.021360 -0.007163 0.005687 11.98407 1.47432 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6.77212 7.18134 0.001715 -0.008957 -0.009941 3.18735 8.49988 8.93844 -0.001286 -0.001396 0.003087 5.14665 9.75975 9.04750 -0.017219 0.009724 0.008176 3.07710 10.78957 10.01358 -0.005631 0.009315 -0.001738 1.71210 10.94220 9.74448 -0.006535 0.001620 -0.009595 1.04136 12.11085 10.09656 0.002797 0.009083 -0.003361 1.74140 13.19345 10.63663 -0.010522 -0.003519 -0.001228 3.07222 12.99853 11.02300 -0.000157 -0.007871 -0.007686 3.73135 11.80176 10.73790 0.001342 -0.004404 -0.006795 1.49506 3.64345 10.05539 -0.017167 0.007753 -0.026826 0.09402 3.06650 10.20747 0.005122 0.003826 -0.011741 12.63669 3.59458 9.21921 0.012957 0.007002 -0.009325 13.03333 4.31084 8.14126 0.006822 -0.007945 0.005719 0.90548 4.53356 7.86334 -0.019864 -0.002159 -0.003891 1.86098 4.18724 8.75601 0.014720 -0.006172 -0.005987 11.13759 5.87168 7.93086 0.009785 -0.004762 -0.002582 10.92681 6.99697 7.01420 0.001099 0.002409 0.002485 11.57349 6.71327 5.80223 -0.000502 0.006186 0.000614 12.36579 5.47130 5.99089 0.002532 -0.004605 -0.004798 11.44672 7.53926 4.68765 -0.004619 0.006423 -0.006915 10.68459 8.68424 4.90119 -0.004338 -0.008666 0.001847 10.16010 9.01473 6.15266 -0.003879 0.001438 0.002282 10.23974 8.17799 7.25381 -0.006252 -0.003153 0.009216 9.38129 10.26240 6.02874 -0.006674 0.003809 -0.011734 10.15078 9.66851 3.92235 -0.005083 0.002318 0.015873 8.65897 11.69522 4.14555 -0.000719 0.005420 0.003499 7.86107 11.58255 3.00237 -0.003279 0.003414 0.001296 7.06392 12.65279 2.59305 0.005032 -0.004655 0.003277 7.06538 0.36984 3.33910 -0.004236 -0.000743 -0.003513 7.90745 0.49612 4.44958 0.005849 -0.000908 0.005848 8.70395 12.90722 4.84738 0.000475 -0.003829 0.003316 5.61039 1.72823 1.94569 0.009709 -0.005711 -0.007755 4.42017 2.45429 2.05080 0.006583 -0.003618 0.000885 3.77764 2.86492 0.88526 -0.004254 0.002179 0.000852 4.30212 2.54796 13.09917 0.002423 -0.004990 0.011731 5.48826 1.81860 13.01829 -0.005044 -0.002020 0.005264 6.16120 1.41587 0.70054 -0.007109 0.001039 0.004670 12.12818 6.88565 10.95566 0.005539 0.002951 0.004274 3.41041 8.49006 1.83319 -0.002025 0.003542 0.005486 6.21520 2.14947 8.83615 0.009899 -0.011913 0.009506 8.44609 7.44388 12.36017 0.008866 0.004332 -0.002349 13.45354 13.01500 4.39489 0.006020 0.003006 0.003733 12.34634 1.05337 10.90320 0.022473 0.011420 0.008031 6.75479 5.62829 4.89963 0.009284 -0.004271 -0.006913 3.78620 9.66768 9.47786 0.003928 0.009840 0.001760 12.11222 5.04115 7.33811 0.000099 0.002214 0.006584 9.35852 10.57846 4.66568 -0.004938 0.002499 0.005122 3.80704 11.09607 6.71860 0.010053 0.010482 -0.013040 12.24016 4.87120 12.11640 0.008467 0.000364 0.008869 12.59825 8.98626 10.07455 0.012875 -0.008379 0.009499 3.11193 6.24087 2.43920 -0.006700 -0.006166 0.007169 3.33549 10.48952 0.60176 -0.006018 0.005020 -0.006054 12.31344 11.47152 12.63906 0.005683 0.005090 0.021097 7.80052 1.04724 10.17936 -0.013187 0.021652 -0.004029 4.82354 3.82612 7.98308 0.001122 0.004787 0.014674 9.80378 5.74348 13.27523 -0.018781 0.005968 -0.019900 6.52598 8.42268 11.40331 0.026733 -0.013658 -0.001006 10.98538 2.77568 2.61541 -0.005924 0.000469 -0.022704 12.00712 11.28719 5.04746 0.001898 0.017535 0.004765 1.50642 1.26779 4.57960 -0.011105 -0.012463 0.011177 10.41078 13.31963 10.30830 0.007047 0.003460 -0.007746 2.25821 3.71515 11.02468 0.022205 -0.008027 0.010258 1.23409 1.01018 10.84235 0.003954 -0.025241 -0.001757 4.73949 4.42931 5.11510 -0.003797 -0.023544 -0.012166 8.21600 7.44219 4.88130 -0.004333 -0.005486 0.013127 2.04830 8.09932 9.15004 0.012824 -0.003456 -0.008962 5.95852 10.59885 9.39162 -0.018635 -0.013941 -0.010016 6.23320 1.43982 3.14802 0.002409 -0.004498 -0.006145 10.58249 5.66195 9.00817 0.014191 0.008539 -0.001221 13.11719 4.90863 5.21381 -0.010673 0.010321 0.006523 8.82328 10.87883 6.93316 -0.003703 -0.005912 0.000642 10.29338 9.68781 2.71485 0.001408 0.004728 -0.009001 1.35547 9.91267 11.91724 0.000667 -0.003016 0.001656 1.04770 5.26736 0.46765 0.000635 0.001500 0.004226 5.25095 10.35870 2.41245 -0.000280 -0.002114 -0.011611 5.40834 11.61932 4.54508 0.009448 -0.000340 -0.006517 2.23271 9.21413 6.18802 -0.003850 0.001597 0.009072 2.08743 7.94171 4.05810 -0.015636 -0.007699 -0.000109 6.52268 11.56689 6.70107 -0.001102 0.006709 0.001848 7.54387 0.08768 7.70738 0.011061 -0.000497 0.007526 3.63394 1.72636 8.49745 0.001288 0.004774 0.005360 2.60693 13.15180 7.49513 -0.010934 0.005445 0.001100 5.40418 6.19315 9.69384 -0.000961 0.012153 -0.007098 8.97611 3.30060 11.85390 0.000330 -0.002514 0.006136 10.33953 7.69392 0.77673 -0.004747 -0.000995 -0.004636 12.08513 9.42815 0.84403 -0.001630 -0.005094 0.004819 10.19738 11.48543 11.04107 0.005112 -0.004336 -0.000644 8.45478 9.74299 10.93988 0.001429 0.001279 -0.013970 1.24407 11.84605 0.10297 0.000596 -0.005566 -0.005439 1.80614 12.53629 2.42033 0.013347 -0.001445 -0.001816 11.14142 13.06712 3.24904 -0.007439 0.007039 0.006857 10.58069 12.27808 0.97862 -0.014248 0.000949 -0.002888 1.47758 1.83060 7.61069 0.015717 0.002147 -0.003671 10.98646 12.22762 7.70507 -0.007441 -0.002830 0.004334 9.86592 1.11527 11.93870 0.009256 -0.003015 -0.001933 9.22010 1.89206 0.70927 -0.004915 -0.003224 -0.010645 13.34344 2.68155 1.64448 -0.000529 0.004025 0.014640 0.47572 1.85604 12.88838 0.018788 -0.000861 0.009828 9.01444 4.06864 1.18280 -0.009586 0.004045 0.008506 7.09732 5.24134 2.22851 -0.007675 0.004685 -0.001391 8.54145 4.13894 6.12619 -0.000633 -0.000952 0.003179 10.44294 2.90735 5.07072 -0.002448 0.005130 -0.001347 7.29228 9.10094 7.22428 0.002172 0.003842 -0.003629 3.17326 6.15529 7.16313 -0.005100 -0.008028 -0.005455 1.13608 10.14134 9.28846 0.001834 -0.009272 -0.005929 13.51005 12.13393 9.93741 -0.017419 -0.008922 -0.010976 3.60300 0.32903 11.53809 -0.009529 0.004360 0.000911 4.77119 11.68388 11.02963 0.008720 0.006997 0.003326 13.29976 3.36731 11.21646 0.001357 -0.002473 0.005769 11.58041 3.42766 9.42256 -0.020727 -0.004299 0.008790 1.17953 5.01077 6.92196 -0.003494 0.000892 0.001474 2.91392 4.40157 8.57694 0.005644 -0.005137 -0.007025 11.88338 7.29113 3.71961 -0.005617 0.000693 -0.000680 9.78760 8.42216 8.21548 -0.001373 -0.001427 0.000551 7.83924 10.64484 2.44770 -0.002515 -0.004119 0.001204 6.40790 12.53671 1.73170 -0.000152 -0.003353 -0.003830 7.89431 1.43241 5.00399 0.000602 -0.000560 -0.003051 9.33673 13.00311 5.72725 0.002616 0.003415 0.009702 4.02975 2.70202 3.03888 0.008943 -0.000852 0.006537 2.85674 3.44484 0.96221 -0.001189 0.007719 0.011202 5.90749 1.54341 12.05038 0.001233 -0.003301 -0.004002 7.09914 0.86859 0.62235 0.014414 -0.009994 -0.002657 11.34198 6.63449 10.34790 0.003135 -0.003735 0.000616 3.78186 2.87314 12.19974 -0.001562 -0.004227 0.009674 ----------------------------------------------------------------------------------- total drift: -0.014047 -0.047821 0.056666 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6091541667 eV energy without entropy= -1428.6578754733 energy(sigma->0) = -1428.62539460 d Force = 0.6497454E-03[ 0.216E-04, 0.128E-02] d Energy = 0.6716629E-03-0.219E-04 d Force = 0.1342254E+01[ 0.134E+01, 0.134E+01] d Ewald = 0.1342254E+01 0.285E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000672 1 .order -0.000650 -0.001278 -0.000022 (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 =-0.848E-05 gamma = 0.54151 trial = 0.48231 opt step = 0.49059 (harmonic = 0.49059) maximal distance =0.00147947 next E = -1428.609132 (d E = -0.00065) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 1) --------------------------------------- eigenvalue-minimisations : 892 total energy-change (2. order) : 0.1905340E-05 (-0.7433494E-05) number of electron 692.0000001 magnetization augmentation part 29.5017035 magnetization free energy = -0.142860915600E+04 energy without entropy= -0.142865787011E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 2) --------------------------------------- eigenvalue-minimisations : 508 total energy-change (2. order) : 0.1900626E-06 (-0.4238260E-06) number of electron 692.0000001 magnetization augmentation part 29.5017035 magnetization free energy = -0.142860915581E+04 energy without entropy= -0.142865782292E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -57.3192 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 -54.5786 64 -55.4258 65 -54.6831 66 -54.5267 67 -57.2379 68 -55.4068 69 -55.4064 70 -57.2956 71 -55.2476 72 -55.3534 73 -55.3970 74 -55.3272 75 -57.3369 76 -57.1923 77 -55.3298 78 -54.1893 79 -54.2399 80 -55.7685 81 -54.1562 82 -54.2044 83 -56.4634 84 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-37.3493 163 -37.4334 164 -37.5909 165 -37.4506 166 -38.3007 167 -38.1304 168 -37.2561 169 -37.7269 170 -37.4250 171 -37.4494 172 -37.6306 173 -37.7339 174 -38.0415 175 -37.8756 176 -38.1807 177 -38.2702 178 -37.2825 179 -37.6876 180 -37.3848 181 -37.2143 182 -37.8850 183 -38.1212 184 -38.1913 185 -37.7565 186 -38.3368 187 -38.3718 188 -37.7113 189 -37.7536 190 -37.6073 191 -37.8217 192 -36.8982 193 -37.0515 194 -37.3521 195 -37.5867 196 -39.8677 197 -36.8340 E-fermi : -0.4041 XC(G=0): -7.3481 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9867 2.00000 2 -22.6655 2.00000 3 -22.6608 2.00000 4 -22.6254 2.00000 5 -22.6198 2.00000 6 -22.5730 2.00000 7 -22.5501 2.00000 8 -22.5342 2.00000 9 -22.4643 2.00000 10 -22.4441 2.00000 11 -22.4009 2.00000 12 -22.3964 2.00000 13 -22.3533 2.00000 14 -22.2818 2.00000 15 -22.2296 2.00000 16 -22.1046 2.00000 17 -22.0871 2.00000 18 -21.9829 2.00000 19 -21.9331 2.00000 20 -21.8950 2.00000 21 -21.8872 2.00000 22 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0.010667 12.59827 8.98626 10.07456 0.015043 -0.007958 0.009690 3.11192 6.24087 2.43920 -0.008252 -0.006548 0.006962 3.33548 10.48952 0.60175 -0.007595 0.005291 -0.007640 12.31344 11.47152 12.63905 0.005740 0.004191 0.019713 7.80052 1.04723 10.17936 -0.014060 0.021423 -0.004487 4.82353 3.82613 7.98309 0.000770 0.005877 0.016775 9.80379 5.74347 13.27523 -0.017709 0.004752 -0.019572 6.52600 8.42270 11.40331 0.029421 -0.011034 -0.001372 10.98538 2.77569 2.61541 -0.005658 0.001673 -0.022627 12.00711 11.28719 5.04745 0.001022 0.018279 0.004057 1.50642 1.26779 4.57960 -0.010880 -0.013021 0.011240 10.41078 13.31963 10.30830 0.006190 0.004095 -0.007522 2.25820 3.71514 11.02468 0.021937 -0.009611 0.010679 1.23409 1.01019 10.84236 0.003458 -0.024923 0.000491 4.73950 4.42931 5.11509 -0.002857 -0.024116 -0.012982 8.21601 7.44220 4.88132 -0.004104 -0.004678 0.014664 2.04829 8.09931 9.15003 0.013128 -0.004899 -0.009822 5.95851 10.59887 9.39163 -0.021075 -0.013286 -0.009590 6.23320 1.43982 3.14803 0.002479 -0.004281 -0.005877 10.58251 5.66194 9.00819 0.016410 0.008120 -0.000257 13.11719 4.90864 5.21380 -0.011018 0.010475 0.005744 8.82328 10.87883 6.93316 -0.004398 -0.006222 0.001119 10.29338 9.68782 2.71485 0.001376 0.005399 -0.009182 1.35547 9.91267 11.91724 0.000652 -0.003314 0.001847 1.04770 5.26735 0.46766 0.000630 0.001550 0.004224 5.25095 10.35870 2.41244 -0.000270 -0.002103 -0.011621 5.40835 11.61931 4.54508 0.009549 -0.000306 -0.006565 2.23272 9.21414 6.18802 -0.004028 0.001512 0.009251 2.08742 7.94172 4.05810 -0.015898 -0.007916 -0.000189 6.52268 11.56688 6.70106 -0.001110 0.006818 0.001843 7.54387 0.08768 7.70739 0.011242 -0.000570 0.007538 3.63395 1.72637 8.49746 0.001309 0.004794 0.005389 2.60693 13.15181 7.49514 -0.011337 0.005481 0.001072 5.40419 6.19316 9.69384 -0.000951 0.012160 -0.007162 8.97610 3.30059 11.85390 0.000431 -0.002570 0.006261 10.33952 7.69391 0.77673 -0.004760 -0.000961 -0.004755 12.08512 9.42814 0.84403 -0.001399 -0.005138 0.005033 10.19739 11.48544 11.04107 0.005144 -0.004334 -0.000720 8.45478 9.74300 10.93987 0.001398 0.001255 -0.014126 1.24406 11.84604 0.10296 0.000668 -0.005630 -0.005356 1.80613 12.53629 2.42032 0.013506 -0.001490 -0.001832 11.14143 13.06713 3.24905 -0.007785 0.007175 0.007138 10.58069 12.27808 0.97861 -0.014786 0.000934 -0.002983 1.47758 1.83060 7.61069 0.015832 0.002110 -0.003687 10.98647 12.22762 7.70507 -0.007737 -0.003081 0.004418 9.86592 1.11527 11.93869 0.009245 -0.003132 -0.002007 9.22010 1.89206 0.70927 -0.005067 -0.003276 -0.010704 13.34342 2.68155 1.64449 -0.000297 0.004092 0.014819 0.47571 1.85604 12.88839 0.019271 -0.000885 0.009812 9.01443 4.06865 1.18280 -0.009563 0.003966 0.008625 7.09732 5.24134 2.22850 -0.007734 0.004681 -0.001448 8.54146 4.13894 6.12619 -0.000653 -0.000977 0.003216 10.44294 2.90736 5.07072 -0.002434 0.005099 -0.001341 7.29227 9.10095 7.22429 0.002228 0.003800 -0.003716 3.17326 6.15528 7.16312 -0.005189 -0.008085 -0.005445 1.13609 10.14133 9.28845 0.001793 -0.009343 -0.005973 13.51005 12.13392 9.93741 -0.017764 -0.009032 -0.011119 3.60299 0.32904 11.53809 -0.009601 0.004248 0.000871 4.77118 11.68389 11.02963 0.008911 0.006953 0.003347 13.29977 3.36731 11.21647 0.001355 -0.002497 0.005730 11.58042 3.42766 9.42257 -0.021025 -0.004388 0.008857 1.17952 5.01078 6.92196 -0.003440 0.000882 0.001400 2.91391 4.40156 8.57693 0.005752 -0.005197 -0.007128 11.88337 7.29113 3.71960 -0.005607 0.000612 -0.000712 9.78760 8.42216 8.21549 -0.001343 -0.001439 0.000442 7.83924 10.64484 2.44770 -0.002469 -0.004305 0.001100 6.40791 12.53670 1.73170 -0.000306 -0.003299 -0.004087 7.89431 1.43241 5.00399 0.000575 -0.000722 -0.003186 9.33672 13.00312 5.72725 0.002776 0.003353 0.009854 4.02976 2.70202 3.03889 0.009039 -0.000961 0.006248 2.85675 3.44484 0.96222 -0.001274 0.007740 0.011126 5.90748 1.54341 12.05038 0.001385 -0.003443 -0.004344 7.09914 0.86859 0.62234 0.014853 -0.010320 -0.002653 11.34199 6.63449 10.34791 0.003151 -0.003814 0.000600 3.78185 2.87314 12.19974 -0.001431 -0.004343 0.009890 ----------------------------------------------------------------------------------- total drift: -0.015908 -0.041540 0.058250 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6091558135 eV energy without entropy= -1428.6578229184 energy(sigma->0) = -1428.62537818 d Force = 0.6829475E-06[ 0.995E-06, 0.371E-06] d Energy = 0.1646891E-05-0.964E-06 d Force = 0.2303580E-01[ 0.230E-01, 0.230E-01] d Ewald = 0.2303597E-01-0.173E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.2808174E-03 (-0.1538851E-01) number of electron 691.9999999 magnetization augmentation part 29.5019765 magnetization free energy = -0.142860943682E+04 energy without entropy= -0.142865813943E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 2) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) :-0.2984208E-03 (-0.3658874E-03) number of electron 691.9999999 magnetization augmentation part 29.5015132 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9430 0.9430 free energy = -0.142860973524E+04 energy without entropy= -0.142865846363E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 3) --------------------------------------- eigenvalue-minimisations : 1068 total energy-change (2. order) : 0.1633448E-04 (-0.1025834E-04) number of electron 691.9999999 magnetization augmentation part 29.5015074 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4166 1.0276 1.8056 free energy = -0.142860971891E+04 energy without entropy= -0.142865841702E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 4) --------------------------------------- eigenvalue-minimisations : 788 total energy-change (2. order) : 0.2868663E-05 (-0.3148480E-05) number of electron 691.9999999 magnetization augmentation part 29.5015074 magnetization free energy = -0.142860971604E+04 energy without entropy= -0.142865841584E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.3874 56 -54.2196 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 -55.2479 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 -55.7679 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 -53.6706 109 -53.9947 110 -54.0582 111 -70.2848 112 -70.6194 113 -70.9147 114 -70.8740 115 -70.6968 116 -70.5771 117 -70.6084 118 -70.7049 119 -71.1959 120 -70.8050 121 -77.2685 122 -75.8493 123 -75.8247 124 -75.9460 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 -77.1371 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 -37.4957 153 -37.5153 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 -37.6322 173 -37.7338 174 -38.0419 175 -37.8787 176 -38.1816 177 -38.2709 178 -37.2849 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 -37.7537 190 -37.6080 191 -37.8211 192 -36.8954 193 -37.0510 194 -37.3519 195 -37.5841 196 -39.8675 197 -36.8315 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 -22.5507 2.00000 8 -22.5336 2.00000 9 -22.4683 2.00000 10 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2.00000 110 -10.5736 2.00000 111 -10.5464 2.00000 112 -10.5317 2.00000 113 -10.4242 2.00000 114 -10.3798 2.00000 115 -10.3372 2.00000 116 -10.2699 2.00000 117 -10.2670 2.00000 118 -10.2025 2.00000 119 -10.1859 2.00000 120 -10.1047 2.00000 121 -10.0568 2.00000 122 -10.0069 2.00000 123 -9.9221 2.00000 124 -9.8027 2.00000 125 -9.7157 2.00000 126 -9.5739 2.00000 127 -9.4750 2.00000 128 -9.4233 2.00000 129 -9.3325 2.00000 130 -9.2216 2.00000 131 -9.1773 2.00000 132 -9.1178 2.00000 133 -9.0982 2.00000 134 -9.0437 2.00000 135 -8.9491 2.00000 136 -8.8608 2.00000 137 -8.8169 2.00000 138 -8.8007 2.00000 139 -8.7885 2.00000 140 -8.7077 2.00000 141 -8.6975 2.00000 142 -8.4658 2.00000 143 -8.4029 2.00000 144 -8.3465 2.00000 145 -8.2841 2.00000 146 -8.1412 2.00000 147 -8.1063 2.00000 148 -8.0805 2.00000 149 -8.0099 2.00000 150 -7.9043 2.00000 151 -7.8602 2.00000 152 -7.8412 2.00000 153 -7.7959 2.00000 154 -7.7834 2.00000 155 -7.7106 2.00000 156 -7.6684 2.00000 157 -7.6229 2.00000 158 -7.5711 2.00000 159 -7.5260 2.00000 160 -7.4214 2.00000 161 -7.3896 2.00000 162 -7.3437 2.00000 163 -7.2950 2.00000 164 -7.2148 2.00000 165 -7.1944 2.00000 166 -7.1585 2.00000 167 -7.1395 2.00000 168 -7.1236 2.00000 169 -7.1151 2.00000 170 -7.0995 2.00000 171 -7.0556 2.00000 172 -7.0322 2.00000 173 -7.0237 2.00000 174 -7.0037 2.00000 175 -6.9625 2.00000 176 -6.9351 2.00000 177 -6.9134 2.00000 178 -6.8887 2.00000 179 -6.8553 2.00000 180 -6.8218 2.00000 181 -6.8125 2.00000 182 -6.7960 2.00000 183 -6.7481 2.00000 184 -6.7404 2.00000 185 -6.6909 2.00000 186 -6.6851 2.00000 187 -6.6621 2.00000 188 -6.6370 2.00000 189 -6.5885 2.00000 190 -6.5729 2.00000 191 -6.5253 2.00000 192 -6.4786 2.00000 193 -6.4600 2.00000 194 -6.4394 2.00000 195 -6.3986 2.00000 196 -6.3822 2.00000 197 -6.3778 2.00000 198 -6.3555 2.00000 199 -6.3361 2.00000 200 -6.2950 2.00000 201 -6.2712 2.00000 202 -6.2290 2.00000 203 -6.1972 2.00000 204 -6.1839 2.00000 205 -6.1463 2.00000 206 -6.1273 2.00000 207 -6.1046 2.00000 208 -6.0996 2.00000 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units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3751.65461 104.37643 -2964.15709 -202.27864 2266.79478 1115.34794 Hartree 6027.46973 9681.70034 6538.88441 -322.72975 1159.24931 205.70137 E(xc) -2772.14876 -2774.23486 -2771.99308 0.97979 5.80189 4.87702 Local -10903.54995-18510.04954-12264.39009 551.66366 -3354.68704 -1241.99423 n-local -1259.83449 -1258.40520 -1257.51989 -8.14058 0.01995 -5.15512 augment 137.06538 139.38818 140.83760 -0.37314 2.27077 0.26178 Kinetic 11605.81287 11703.90386 11662.64177 -16.92693 -81.26098 -74.99816 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -21.0254381 -17.5064065 -19.8819847 2.1943976 -1.8113301 4.0406118 in kB -13.7124574 -11.4174007 -12.9667151 1.4311513 -1.1813208 2.6352229 external PRESSURE = -12.6988577 kB Pullay stress = 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0.96297 -0.001908 0.007495 0.008416 5.90731 1.54341 12.05026 0.000918 -0.003879 -0.004272 7.09954 0.86832 0.62214 0.006649 -0.006085 -0.002535 11.34259 6.63440 10.34822 0.000998 -0.004225 -0.001078 3.78175 2.87282 12.20002 -0.000172 -0.004533 0.011317 ----------------------------------------------------------------------------------- total drift: -0.016220 -0.043085 0.058901 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6097160386 eV energy without entropy= -1428.6584158375 energy(sigma->0) = -1428.62594930 d Force = 0.5401926E-03[ 0.117E-03, 0.963E-03] d Energy = 0.5602251E-03-0.200E-04 d Force =-0.3174833E+00[-0.318E+00,-0.317E+00] d Ewald =-0.3174818E+00-0.155E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000560 1 .order -0.000540 -0.000963 -0.000117 (g-gl).g = 0.179E-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 = 0.67498 trial = 0.48396 opt step = 0.55082 (harmonic = 0.55082) maximal distance =0.00142798 next E = -1428.609704 (d E = -0.00055) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 1) --------------------------------------- eigenvalue-minimisations : 900 total energy-change (2. order) :-0.6403978E-05 (-0.2951289E-03) number of electron 691.9999999 magnetization augmentation part 29.5017324 magnetization free energy = -0.142860972531E+04 energy without entropy= -0.142865840043E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 2) --------------------------------------- eigenvalue-minimisations : 924 total energy-change (2. order) :-0.5159833E-05 (-0.6862757E-05) number of electron 691.9999999 magnetization augmentation part 29.5017324 magnetization free energy = -0.142860973047E+04 energy without entropy= -0.142865841627E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 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-.486E+01 -.607E+02 -.248E-03 0.746E-02 -.958E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.66800 5.99227 11.87184 0.006450 -0.000448 0.007821 0.29868 6.68918 12.46857 0.001895 -0.005811 0.007298 0.38643 7.96381 11.89037 0.003425 0.004469 0.001782 12.84287 8.08064 10.86018 0.011006 -0.010794 0.014085 1.31257 8.90544 12.32523 0.000763 -0.005715 0.003156 2.12750 8.48846 13.37182 -0.007447 0.000028 -0.008688 2.05301 7.20491 0.46080 0.000029 -0.001686 0.002534 1.14252 6.25401 0.01490 -0.002308 0.001706 0.000650 2.90827 7.17206 1.67551 0.001615 -0.000262 0.010774 3.02593 9.31673 0.74107 0.002806 0.006243 0.005216 3.67575 9.06638 3.10748 -0.000358 0.009144 0.001618 4.61237 10.08866 3.25018 -0.003644 0.000722 -0.001211 4.69830 10.80016 4.44852 0.002212 -0.000204 -0.004904 3.84294 10.46876 5.49744 0.008692 0.009280 -0.004755 2.91191 9.43104 5.36326 0.002797 0.006539 0.004636 2.82919 8.73100 4.17347 -0.005650 -0.000407 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1.49088 10.20446 -0.009925 0.011632 0.009295 11.98365 1.47463 12.21752 0.008811 0.001243 0.003860 10.63350 1.48717 12.61419 -0.008322 0.016347 0.032642 10.26765 1.93218 0.41330 0.005976 0.002203 -0.004785 11.23717 2.39833 1.30317 -0.010311 -0.005302 -0.018818 12.58312 2.36398 0.92978 -0.004332 -0.000595 -0.008565 12.95653 1.89403 13.14405 -0.015101 0.008064 0.011695 9.83409 3.38816 3.06218 0.012848 -0.006315 -0.005757 8.88354 4.03040 2.26121 -0.003431 0.004070 -0.002486 7.81460 4.70898 2.85419 -0.013503 0.008655 0.008906 7.68292 4.75163 4.24138 0.002333 -0.002252 -0.015341 8.63011 4.09245 5.03855 -0.011999 0.008926 0.004731 9.69264 3.41056 4.45822 0.009697 -0.003898 -0.010313 5.44065 5.37602 5.40511 -0.011647 -0.037598 -0.017967 5.16300 6.51763 6.35220 0.016054 0.007454 -0.000172 6.27278 7.37153 6.34512 -0.005525 0.005359 0.012549 7.21994 6.88233 5.31941 0.005932 0.006261 -0.000460 6.41715 8.45166 7.21390 0.004361 -0.010458 -0.009880 5.34661 8.66024 8.07198 -0.017720 0.003143 0.005387 4.19203 7.87547 8.02925 0.000898 -0.001364 -0.006349 4.06893 6.77170 7.18085 -0.007616 0.006645 0.008319 3.18718 8.49974 8.93828 0.000840 -0.000393 -0.001847 5.14646 9.76032 9.04755 -0.046116 -0.026569 -0.009986 3.07673 10.78981 10.01307 0.003988 0.002984 -0.001108 1.71188 10.94184 9.74370 -0.003338 0.015421 -0.002593 1.04119 12.11059 10.09580 -0.004596 0.011193 -0.000710 1.74111 13.19326 10.63646 -0.004391 -0.010320 -0.002297 3.07214 12.99849 11.02271 -0.008217 -0.003069 -0.007274 3.73131 11.80181 10.73745 -0.005620 0.003047 -0.004484 1.49506 3.64342 10.05441 0.012099 -0.001977 0.045644 0.09400 3.06684 10.20698 0.015406 -0.007573 0.007704 12.63710 3.59458 9.21910 -0.024554 0.000360 0.000981 13.03351 4.31094 8.14130 -0.002261 -0.001196 -0.006433 0.90497 4.53369 7.86282 0.002856 -0.011224 0.013109 1.86075 4.18678 8.75554 0.007628 0.003809 -0.020220 11.13818 5.87171 7.93120 0.007675 0.005399 -0.007451 10.92690 6.99718 7.01437 0.003110 -0.002946 0.001927 11.57359 6.71361 5.80224 -0.002637 0.004735 0.002401 12.36594 5.47155 5.99072 -0.016499 0.013189 0.013210 11.44640 7.53938 4.68745 -0.003408 -0.000953 -0.000104 10.68409 8.68394 4.90111 -0.007717 0.003457 0.005042 10.15963 9.01470 6.15260 -0.001655 -0.008019 0.007577 10.23941 8.17792 7.25399 -0.002590 0.001134 -0.002001 9.38093 10.26233 6.02850 -0.009125 0.003204 0.005017 10.15070 9.66857 3.92259 -0.004885 0.004486 -0.017719 8.65883 11.69527 4.14569 0.000134 0.006138 0.003509 7.86097 11.58245 3.00246 0.003530 -0.005881 0.004704 7.06407 12.65250 2.59312 -0.002181 0.004953 0.001673 7.06548 0.36957 3.33915 -0.003303 0.006112 0.001126 7.90754 0.49619 4.44973 -0.000209 -0.002391 -0.001951 8.70383 12.90728 4.84757 0.005048 -0.005637 0.007562 5.61076 1.72781 1.94570 -0.002131 0.001934 -0.008711 4.42050 2.45408 2.05122 0.004595 -0.002332 -0.005716 3.77774 2.86489 0.88552 0.004737 -0.003190 0.014295 4.30224 2.54764 13.09947 -0.009157 0.001806 0.007885 5.48811 1.81834 13.01824 0.002264 -0.005776 0.009403 6.16127 1.41551 0.70040 0.001978 -0.003135 0.006599 12.12870 6.88568 10.95609 -0.002532 -0.002799 0.001181 3.40997 8.49026 1.83341 -0.003147 0.000935 0.000315 6.21509 2.14944 8.83658 0.001300 -0.011545 0.000426 8.44665 7.44396 12.35974 0.011545 0.008812 0.001325 13.45347 13.01481 4.39469 0.002337 0.000860 -0.002605 12.34636 1.05353 10.90371 0.022087 0.004010 -0.010675 6.75513 5.62808 4.89987 0.001348 0.003797 -0.004947 3.78583 9.66791 9.47755 0.001621 0.002412 0.000213 12.11271 5.04174 7.33827 -0.000518 -0.004784 0.006702 9.35850 10.57860 4.66580 -0.005916 0.002236 0.000664 3.80745 11.09632 6.71827 0.003387 0.011085 -0.005998 12.24100 4.87120 12.11726 0.005303 0.000412 0.007230 12.59943 8.98606 10.07506 0.008024 0.004634 -0.003879 3.11121 6.24063 2.43928 -0.008027 0.005204 0.001337 3.33468 10.48958 0.60097 -0.006014 -0.002160 -0.001814 12.31354 11.47130 12.63917 -0.003800 -0.004451 0.015694 7.80011 1.04728 10.17924 0.004125 -0.006897 0.006207 4.82321 3.82676 7.98393 0.000163 0.001158 0.012568 9.80370 5.74321 13.27485 0.024314 -0.007297 0.014845 6.52742 8.42353 11.40316 0.003517 0.016334 -0.009460 10.98519 2.77615 2.61487 -0.020490 0.012053 0.001965 12.00668 11.28751 5.04726 -0.010430 -0.003857 -0.001067 1.50636 1.26746 4.57982 0.011320 0.005379 -0.006175 10.41108 13.32010 10.30806 -0.003146 -0.000683 -0.006999 2.25851 3.71427 11.02500 -0.017552 -0.008776 -0.052511 1.23404 1.00987 10.84312 -0.006693 -0.024694 -0.007450 4.73996 4.42831 5.11426 0.038183 0.039691 0.009613 8.21614 7.44257 4.88231 -0.013301 -0.014240 0.012234 2.04834 8.09846 9.14952 0.009043 -0.000838 -0.004665 5.95751 10.59934 9.39184 0.006987 0.009879 -0.001277 6.23337 1.43977 3.14809 0.008829 -0.011511 -0.006075 10.58362 5.66191 9.00881 0.014736 0.009473 -0.001953 13.11673 4.90900 5.21361 0.007645 -0.004938 -0.011587 8.82293 10.87840 6.93335 -0.002946 -0.006537 -0.006235 10.29338 9.68828 2.71468 -0.001161 0.003446 0.021647 1.35536 9.91282 11.91705 0.000753 -0.000947 0.000741 1.04769 5.26704 0.46810 0.000421 -0.003448 0.006890 5.25086 10.35842 2.41164 -0.004286 -0.002001 -0.004596 5.40880 11.61906 4.54473 0.006752 -0.001300 -0.004580 2.23296 9.21455 6.18829 -0.004401 -0.000341 0.006326 2.08694 7.94177 4.05811 -0.010512 -0.002545 -0.000625 6.52248 11.56681 6.70099 0.002888 0.000823 -0.001051 7.54415 0.08762 7.70791 0.013970 0.000383 0.007603 3.63424 1.72696 8.49798 -0.000389 0.005472 0.005810 2.60695 13.15225 7.49521 -0.012476 0.004831 0.000288 5.40457 6.19401 9.69379 0.004414 0.007485 -0.003937 8.97580 3.30026 11.85398 0.004321 -0.003439 0.009055 10.33923 7.69359 0.77666 -0.004234 0.003899 -0.007956 12.08462 9.42757 0.84418 -0.001380 -0.001661 0.002551 10.19786 11.48547 11.04078 0.004819 -0.001580 -0.002085 8.45525 9.74332 10.93902 0.003601 -0.001263 -0.010106 1.24382 11.84555 0.10226 0.003499 -0.006652 -0.005978 1.80625 12.53621 2.42005 0.020384 -0.001080 0.003747 11.14165 13.06747 3.24939 -0.010875 0.007140 0.006846 10.58047 12.27815 0.97845 -0.013273 -0.000041 -0.003053 1.47824 1.83053 7.61072 0.011425 -0.001171 -0.002854 10.98660 12.22777 7.70503 -0.010041 -0.005334 0.004815 9.86649 1.11490 11.93820 -0.004212 -0.007729 -0.011670 9.21986 1.89186 0.70873 -0.012187 -0.001546 -0.006018 13.34282 2.68177 1.64548 -0.002013 0.002705 0.009003 0.47589 1.85593 12.88908 0.024244 -0.001973 0.004189 9.01379 4.06900 1.18277 -0.006541 0.001367 0.007092 7.09710 5.24146 2.22809 -0.004884 0.002027 0.002467 8.54151 4.13882 6.12642 -0.002532 0.000183 0.000217 10.44252 2.90787 5.07075 0.004088 0.000073 0.003982 7.29197 9.10140 7.22452 0.004856 0.005919 -0.003203 3.17340 6.15463 7.16240 -0.006125 -0.007495 -0.004547 1.13649 10.14052 9.28808 -0.002826 -0.010791 -0.008744 13.50965 12.13332 9.93680 -0.010537 -0.007695 -0.009418 3.60212 0.32958 11.53813 -0.009421 -0.003033 -0.002177 4.77095 11.68451 11.02967 0.011861 0.002320 0.001935 13.30017 3.36720 11.21678 0.004133 -0.003584 -0.008403 11.58020 3.42745 9.42315 0.002818 0.000606 0.000913 1.17894 5.01102 6.92161 -0.002255 0.001935 -0.000774 2.91337 4.40106 8.57638 0.015551 -0.002876 -0.009228 11.88283 7.29140 3.71945 -0.003077 -0.001127 -0.005119 9.78757 8.42180 8.21572 -0.004245 0.000950 0.003842 7.83894 10.64465 2.44773 -0.000945 -0.001453 0.003911 6.40820 12.53632 1.73168 -0.000896 -0.002168 -0.003897 7.89438 1.43262 5.00389 0.000354 -0.000923 -0.002848 9.33659 13.00349 5.72759 0.000952 0.000563 0.005875 4.03045 2.70194 3.03974 0.012101 -0.002925 -0.003393 2.85712 3.44515 0.96307 -0.002053 0.007471 0.008027 5.90728 1.54341 12.05024 0.000861 -0.003956 -0.004193 7.09960 0.86828 0.62211 0.005557 -0.005526 -0.002509 11.34268 6.63439 10.34826 0.000931 -0.004238 -0.001134 3.78174 2.87277 12.20006 -0.000037 -0.004548 0.011442 ----------------------------------------------------------------------------------- total drift: -0.015739 -0.042047 0.055218 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6097304711 eV energy without entropy= -1428.6584162718 energy(sigma->0) = -1428.62595907 d Force = 0.1038448E-04[ 0.462E-05, 0.162E-04] d Energy = 0.1443247E-04-0.405E-05 d Force =-0.4396852E-01[-0.440E-01,-0.440E-01] d Ewald =-0.4396807E-01-0.448E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 1) --------------------------------------- eigenvalue-minimisations : 900 total energy-change (2. order) :-0.3290757E-03 (-0.6687266E-02) number of electron 691.9999998 magnetization augmentation part 29.5017918 magnetization free energy = -0.142861005439E+04 energy without entropy= -0.142865874607E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 2) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) :-0.1286499E-03 (-0.1573898E-03) number of electron 691.9999998 magnetization augmentation part 29.5014478 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9524 0.9524 free energy = -0.142861018304E+04 energy without entropy= -0.142865890397E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 3) --------------------------------------- eigenvalue-minimisations : 892 total energy-change (2. order) : 0.6290640E-05 (-0.3743582E-05) number of electron 691.9999998 magnetization augmentation part 29.5014478 magnetization free energy = -0.142861017675E+04 energy without entropy= -0.142865889775E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -57.4764 27 -55.4434 28 -55.5512 29 -55.5147 30 -55.3640 31 -57.4090 32 -57.4614 33 -55.3343 34 -54.1361 35 -54.0852 36 -55.4451 37 -53.8982 38 -54.1585 39 -55.5899 40 -54.1590 41 -54.3218 42 -55.2695 43 -54.2816 44 -54.1383 45 -57.3190 46 -55.3450 47 -55.4269 48 -57.3128 49 -55.2956 50 -55.4996 51 -55.2671 52 -55.2130 53 -56.9554 54 -57.5134 55 -55.3878 56 -54.2199 57 -54.3064 58 -55.7174 59 -54.1949 60 -54.2869 61 -55.9995 62 -54.4042 63 -54.5804 64 -55.4272 65 -54.6844 66 -54.5276 67 -57.2386 68 -55.4076 69 -55.4067 70 -57.2959 71 -55.2475 72 -55.3534 73 -55.3975 74 -55.3282 75 -57.3378 76 -57.1916 77 -55.3293 78 -54.1893 79 -54.2402 80 -55.7674 81 -54.1551 82 -54.2039 83 -56.4599 84 -55.0425 85 -55.0383 86 -56.0550 87 -55.1967 88 -54.6376 89 -57.8793 90 -55.6105 91 -55.6165 92 -57.7282 93 -55.4248 94 -55.4517 95 -55.4334 96 -55.4114 97 -57.3570 98 -57.3044 99 -55.4618 100 -54.5569 101 -54.4431 102 -55.8744 103 -54.3266 104 -54.5331 105 -55.4753 106 -53.8043 107 -53.8626 108 -53.6698 109 -53.9945 110 -54.0586 111 -70.2843 112 -70.6194 113 -70.9155 114 -70.8760 115 -70.6988 116 -70.5769 117 -70.6078 118 -70.7060 119 -71.1970 120 -70.8051 121 -77.2654 122 -75.8492 123 -75.8226 124 -75.9466 125 -76.0013 126 -76.8686 127 -76.1073 128 -76.1956 129 -76.1508 130 -76.1642 131 -77.3129 132 -76.0977 133 -75.9489 134 -75.5384 135 -75.7612 136 -77.2001 137 -75.8675 138 -76.0294 139 -76.0228 140 -75.8983 141 -77.1363 142 -76.6969 143 -76.4508 144 -76.0702 145 -75.9927 146 -37.9638 147 -38.1149 148 -37.6250 149 -37.6365 150 -37.7597 151 -37.7697 152 -37.4952 153 -37.5146 154 -37.7545 155 -37.6568 156 -38.4141 157 -38.2264 158 -37.2905 159 -37.4203 160 -36.9685 161 -37.2918 162 -37.3487 163 -37.4345 164 -37.5904 165 -37.4485 166 -38.2984 167 -38.1303 168 -37.2615 169 -37.7284 170 -37.4212 171 -37.4491 172 -37.6338 173 -37.7346 174 -38.0430 175 -37.8803 176 -38.1811 177 -38.2710 178 -37.2849 179 -37.6842 180 -37.3812 181 -37.2142 182 -37.8792 183 -38.1141 184 -38.1935 185 -37.7590 186 -38.3392 187 -38.3733 188 -37.7111 189 -37.7531 190 -37.6082 191 -37.8212 192 -36.8937 193 -37.0497 194 -37.3506 195 -37.5824 196 -39.8669 197 -36.8308 E-fermi : -0.4036 XC(G=0): -7.3481 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9876 2.00000 2 -22.6629 2.00000 3 -22.6575 2.00000 4 -22.6253 2.00000 5 -22.6165 2.00000 6 -22.5766 2.00000 7 -22.5509 2.00000 8 -22.5340 2.00000 9 -22.4667 2.00000 10 -22.4447 2.00000 11 -22.4002 2.00000 12 -22.3950 2.00000 13 -22.3549 2.00000 14 -22.2784 2.00000 15 -22.2301 2.00000 16 -22.1057 2.00000 17 -22.0918 2.00000 18 -21.9806 2.00000 19 -21.9348 2.00000 20 -21.8936 2.00000 21 -21.8896 2.00000 22 -21.8684 2.00000 23 -21.8026 2.00000 24 -21.7463 2.00000 25 -21.4912 2.00000 26 -20.2757 2.00000 27 -19.9491 2.00000 28 -19.8829 2.00000 29 -19.8707 2.00000 30 -19.7740 2.00000 31 -19.7355 2.00000 32 -19.7265 2.00000 33 -19.6926 2.00000 34 -19.6495 2.00000 35 -19.3890 2.00000 36 -18.1635 2.00000 37 -18.1020 2.00000 38 -17.9769 2.00000 39 -17.9318 2.00000 40 -17.7508 2.00000 41 -17.2836 2.00000 42 -17.1342 2.00000 43 -17.1165 2.00000 44 -16.9768 2.00000 45 -16.9048 2.00000 46 -16.8469 2.00000 47 -16.7682 2.00000 48 -16.6919 2.00000 49 -16.5934 2.00000 50 -16.4047 2.00000 51 -16.0219 2.00000 52 -15.9549 2.00000 53 -15.8617 2.00000 54 -15.7552 2.00000 55 -15.6231 2.00000 56 -15.3645 2.00000 57 -15.2738 2.00000 58 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-0.002137 -0.006252 -0.035127 1.23395 1.00945 10.84343 -0.010451 -0.018287 -0.007923 4.74058 4.42820 5.11394 0.019493 0.018352 0.004670 8.21607 7.44262 4.88295 -0.000939 -0.008701 0.003751 2.04846 8.09801 9.14921 0.003729 0.000896 -0.000650 5.95706 10.59969 9.39193 -0.005089 -0.005364 -0.008697 6.23355 1.43962 3.14806 0.006384 -0.008796 -0.008235 10.58435 5.66199 9.00911 0.012851 0.010071 -0.002051 13.11657 4.90914 5.21339 -0.000094 0.000311 -0.003202 8.82272 10.87811 6.93338 -0.006754 -0.001465 -0.002559 10.29336 9.68856 2.71482 0.000560 0.002881 0.010106 1.35531 9.91288 11.91696 0.000795 -0.001345 0.000781 1.04768 5.26685 0.46840 0.000316 -0.003834 0.007212 5.25078 10.35826 2.41118 -0.006642 -0.002032 -0.000560 5.40910 11.61892 4.54451 0.004949 -0.002333 -0.003830 2.23304 9.21476 6.18849 -0.002859 -0.000320 0.003454 2.08658 7.94178 4.05811 -0.006615 0.001414 -0.000729 6.52241 11.56679 6.70094 0.001003 0.002819 -0.000118 7.54444 0.08759 7.70825 0.008052 -0.000051 0.006929 3.63439 1.72732 8.49830 0.001595 0.001831 0.003885 2.60684 13.15253 7.49525 -0.009048 0.004880 -0.000034 5.40481 6.19452 9.69373 0.005957 0.005874 -0.003215 8.97569 3.30005 11.85411 0.004434 -0.002501 0.009181 10.33903 7.69346 0.77655 -0.004529 0.003776 -0.007941 12.08435 9.42725 0.84429 0.000554 -0.000199 0.003423 10.19815 11.48547 11.04062 0.004801 -0.000716 -0.002406 8.45552 9.74347 10.93849 0.003553 -0.002386 -0.009006 1.24373 11.84523 0.10184 -0.000845 -0.005552 -0.001791 1.80652 12.53616 2.41995 0.013213 -0.001631 0.001958 11.14165 13.06772 3.24964 -0.005912 0.004273 -0.000127 10.58022 12.27819 0.97833 -0.007156 -0.000310 -0.001935 1.47870 1.83049 7.61071 0.006751 -0.004433 -0.002727 10.98656 12.22779 7.70506 -0.009204 -0.005052 0.004440 9.86674 1.11464 11.93783 -0.005125 -0.006056 -0.008923 9.21962 1.89175 0.70839 -0.010285 -0.000065 -0.004494 13.34249 2.68191 1.64608 -0.006294 0.000685 0.002961 0.47624 1.85585 12.88947 0.014194 -0.001810 0.004609 9.01340 4.06920 1.18282 -0.004912 0.000634 0.002981 7.09693 5.24154 2.22790 -0.004554 0.001578 0.004235 8.54151 4.13875 6.12654 -0.004236 0.001377 -0.000094 10.44235 2.90814 5.07080 0.007142 -0.002268 0.005913 7.29186 9.10169 7.22460 0.003524 0.004563 -0.003212 3.17340 6.15421 7.16199 -0.004797 -0.005379 -0.003639 1.13667 10.13999 9.28779 -0.002050 -0.005684 -0.007265 13.50933 12.13293 9.93639 -0.004127 -0.006206 -0.007761 3.60158 0.32983 11.53813 -0.009816 -0.007023 -0.004156 4.77095 11.68485 11.02972 0.007588 0.000668 -0.000623 13.30043 3.36710 11.21686 0.004535 -0.003479 -0.012690 11.58012 3.42735 9.42346 0.007028 0.002106 -0.001250 1.17862 5.01116 6.92143 -0.003241 -0.000029 0.002074 2.91324 4.40078 8.57600 0.018396 -0.001913 -0.010978 11.88253 7.29153 3.71932 -0.002392 -0.001816 -0.005893 9.78751 8.42162 8.21587 -0.004941 0.001761 0.003822 7.83878 10.64454 2.44779 -0.000061 -0.000932 0.005152 6.40834 12.53610 1.73163 -0.000536 -0.001309 -0.002546 7.89442 1.43272 5.00382 0.000377 -0.001177 -0.002633 9.33653 13.00369 5.72783 0.000513 -0.001017 0.004447 4.03093 2.70187 3.04014 0.013487 -0.004017 -0.007903 2.85729 3.44538 0.96359 0.000523 0.005322 0.007153 5.90719 1.54337 12.05013 -0.000508 -0.003618 -0.000865 7.09989 0.86807 0.62197 -0.000508 -0.002349 -0.001760 11.34304 6.63430 10.34843 -0.000760 -0.004469 -0.002627 3.78168 2.87254 12.20035 -0.001063 -0.003578 0.010017 ----------------------------------------------------------------------------------- total drift: -0.013666 -0.039714 0.052350 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6101767462 eV energy without entropy= -1428.6588977466 energy(sigma->0) = -1428.62641708 d Force = 0.4397267E-03[ 0.330E-03, 0.549E-03] d Energy = 0.4462751E-03-0.655E-05 d Force =-0.8254923E+00[-0.826E+00,-0.825E+00] d Ewald =-0.8254924E+00 0.165E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000446 1 .order -0.000440 -0.000549 -0.000330 (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 = 0.691E-04 gamma = 1.34831 trial = 0.21113 opt step = 0.52952 (harmonic = 0.52952) maximal distance =0.00194076 next E = -1428.610419 (d E = -0.00069) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.1658920E-04 (-0.1510255E-01) number of electron 691.9999996 magnetization augmentation part 29.5020500 magnetization free energy = -0.142861016645E+04 energy without entropy= -0.142865894017E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 2) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) :-0.2791000E-03 (-0.3459692E-03) number of electron 691.9999996 magnetization augmentation part 29.5014365 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9604 0.9604 free energy = -0.142861044555E+04 energy without entropy= -0.142865926545E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 3) --------------------------------------- eigenvalue-minimisations : 1068 total energy-change (2. order) : 0.1231911E-04 (-0.9103250E-05) number of electron 691.9999996 magnetization augmentation part 29.5016694 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4516 1.0184 1.8847 free energy = -0.142861043323E+04 energy without entropy= -0.142865927021E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 4) --------------------------------------- eigenvalue-minimisations : 828 total energy-change (2. order) : 0.1168024E-05 (-0.3491669E-05) number of electron 691.9999996 magnetization augmentation part 29.5016694 magnetization free energy = -0.142861043206E+04 energy without entropy= -0.142865930782E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.5003 51 -55.2672 52 -55.2136 53 -56.9569 54 -57.5128 55 -55.3888 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 -54.5273 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 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-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 -37.7590 186 -38.3399 187 -38.3726 188 -37.7117 189 -37.7529 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 -22.9870 2.00000 2 -22.6620 2.00000 3 -22.6567 2.00000 4 -22.6243 2.00000 5 -22.6170 2.00000 6 -22.5724 2.00000 7 -22.5534 2.00000 8 -22.5348 2.00000 9 -22.4634 2.00000 10 -22.4433 2.00000 11 -22.4033 2.00000 12 -22.3954 2.00000 13 -22.3531 2.00000 14 -22.2799 2.00000 15 -22.2290 2.00000 16 -22.1023 2.00000 17 -22.0846 2.00000 18 -21.9832 2.00000 19 -21.9296 2.00000 20 -21.8947 2.00000 21 -21.8849 2.00000 22 -21.8759 2.00000 23 -21.8057 2.00000 24 -21.7444 2.00000 25 -21.4984 2.00000 26 -20.2763 2.00000 27 -19.9495 2.00000 28 -19.8840 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5.80283 4.87925 Local -10908.05321-18511.77347-12262.63434 550.31600 -3355.42803 -1241.59767 n-local -1259.82802 -1258.34983 -1257.48751 -8.14298 0.02229 -5.16851 augment 137.08157 139.37785 140.84342 -0.37364 2.27065 0.26149 Kinetic 11606.21879 11703.55338 11662.46546 -16.99804 -81.27750 -75.01108 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.8316317 -17.6798147 -19.9516843 2.2367967 -1.7995239 4.0680655 in kB -13.5860598 -11.5304948 -13.0121721 1.4588033 -1.1736209 2.6531278 external PRESSURE = -12.7095756 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 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0.501E-04 ----------------------------------------------------------------------------------------------- 0.843E+01 0.476E+01 0.607E+02 0.652E-12 0.746E-13 -.110E-11 -.842E+01 -.478E+01 -.606E+02 -.276E-01 -.194E-01 -.202E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.66858 5.99241 11.87265 0.005304 -0.005978 0.010282 0.29893 6.68909 12.46954 -0.002000 -0.004290 -0.000003 0.38673 7.96361 11.89119 0.001181 0.004266 -0.002626 12.84375 8.08018 10.86100 0.004607 0.007463 -0.002406 1.31254 8.90567 12.32519 0.003971 -0.010276 0.007832 2.12723 8.48826 13.37168 0.000634 0.002139 0.001072 2.05269 7.20478 0.46089 0.009126 0.000881 0.011288 1.14245 6.25343 0.01562 0.002208 0.009596 0.000066 2.90784 7.17216 1.67594 -0.005547 0.004770 -0.003228 3.02551 9.31679 0.74109 -0.006175 -0.006822 -0.003355 3.67527 9.06704 3.10752 -0.004256 -0.000956 -0.003952 4.61216 10.08900 3.24969 0.000215 -0.001646 -0.005652 4.69841 10.80014 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6104320605 eV energy without entropy= -1428.6593078157 energy(sigma->0) = -1428.62672398 d Force = 0.2275630E-03[-0.429E-04, 0.498E-03] d Energy = 0.2553143E-03-0.278E-04 d Force =-0.1245028E+01[-0.125E+01,-0.124E+01] d Ewald =-0.1245028E+01-0.221E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 1) --------------------------------------- eigenvalue-minimisations : 900 total energy-change (2. order) :-0.2253829E-03 (-0.1023162E-01) number of electron 691.9999995 magnetization augmentation part 29.5027665 magnetization free energy = -0.142861065861E+04 energy without entropy= -0.142865953161E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 2) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) :-0.1986929E-03 (-0.2427650E-03) number of electron 691.9999995 magnetization augmentation part 29.5022674 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9429 0.9429 free energy = -0.142861085730E+04 energy without entropy= -0.142865972316E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 3) --------------------------------------- eigenvalue-minimisations : 1036 total energy-change (2. order) : 0.9735057E-05 (-0.6615744E-05) number of electron 691.9999995 magnetization augmentation part 29.5022674 magnetization free energy = -0.142861084757E+04 energy without entropy= -0.142865973556E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -57.1777 5 -55.1040 6 -55.3076 7 -55.3244 8 -55.2091 9 -57.2461 10 -57.2647 11 -55.3606 12 -54.4443 13 -54.3236 14 -55.8738 15 -54.3783 16 -54.4936 17 -55.6906 18 -54.2718 19 -54.3679 20 -55.4151 21 -54.4214 22 -54.2605 23 -57.4342 24 -55.5442 25 -55.5401 26 -57.4769 27 -55.4443 28 -55.5514 29 -55.5148 30 -55.3646 31 -57.4092 32 -57.4608 33 -55.3348 34 -54.1364 35 -54.0857 36 -55.4466 37 -53.8993 38 -54.1594 39 -55.5912 40 -54.1600 41 -54.3240 42 -55.2707 43 -54.2833 44 -54.1397 45 -57.3194 46 -55.3446 47 -55.4264 48 -57.3122 49 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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 -3748.34044 106.25524 -2965.60607 -201.35917 2267.29829 1116.02834 Hartree 6030.89281 9683.35414 6537.68438 -322.08280 1159.68521 205.22762 E(xc) -2772.15606 -2774.23523 -2771.99462 0.98055 5.80261 4.88183 Local -10910.59303-18513.37026-12261.70858 550.17109 -3355.62943 -1242.02105 n-local -1259.84976 -1258.36405 -1257.49529 -8.13906 0.02403 -5.17590 augment 137.08339 139.37275 140.84545 -0.37167 2.27130 0.25967 Kinetic 11606.37473 11703.49556 11662.48249 -16.97761 -81.26655 -75.05764 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.7739715 -17.6774699 -19.9778548 2.2213271 -1.8145477 4.1428680 in kB -13.5484548 -11.5289655 -13.0292401 1.4487143 -1.1834193 2.7019128 external PRESSURE = -12.7022202 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 -.133E+02 -.766E+02 0.517E+02 0.144E+02 0.789E+02 -.355E+01 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0.005796 12.58268 2.36471 0.92997 -0.006062 0.003358 0.013216 12.95655 1.89462 13.14463 0.014517 0.003245 0.005402 9.83366 3.38907 3.06222 -0.004443 -0.002756 -0.014966 8.88269 4.03091 2.26114 -0.002726 0.003880 0.007036 7.81379 4.70944 2.85384 -0.005745 0.004061 0.005585 7.68308 4.75178 4.24081 -0.010417 0.007944 0.008557 8.62951 4.09283 5.03888 0.007776 -0.002640 -0.011728 9.69226 3.41101 4.45835 0.002855 0.003071 -0.011797 5.44143 5.37529 5.40459 0.016089 0.012767 0.002657 5.16349 6.51740 6.35232 -0.007403 -0.004584 0.003683 6.27295 7.37141 6.34589 -0.007827 -0.003226 0.001064 7.21978 6.88204 5.32008 0.007496 0.005945 0.012180 6.41699 8.45202 7.21395 -0.005576 -0.000377 0.005385 5.34551 8.66058 8.07165 0.001572 0.001545 -0.007501 4.19130 7.87548 8.02830 0.003315 -0.000108 0.001399 4.06849 6.77128 7.18033 0.001630 -0.000304 -0.002070 3.18700 8.49946 8.93779 -0.003481 -0.002807 -0.009582 5.14451 9.76061 9.04734 -0.001200 -0.005134 -0.009142 3.07623 10.79038 10.01209 0.002628 0.000185 0.000928 1.71136 10.94185 9.74214 -0.000379 0.003041 -0.003640 1.04041 12.11051 10.09434 -0.013216 -0.010062 -0.003479 1.74044 13.19242 10.63603 -0.008318 -0.006334 -0.006458 3.07153 12.99837 11.02189 -0.009250 0.001090 -0.000310 3.73111 11.80211 10.73650 0.005246 0.006596 0.004285 1.49526 3.64317 10.05406 -0.011640 -0.010145 -0.022013 0.09458 3.06695 10.20665 -0.007894 -0.017802 0.011984 12.63664 3.59459 9.21900 -0.004232 -0.002551 0.007220 13.03354 4.31098 8.14117 -0.015001 -0.010425 0.005948 0.90446 4.53345 7.86237 0.012888 -0.002475 -0.005087 1.86064 4.18612 8.75392 0.010560 -0.000470 0.011255 11.13956 5.87212 7.93156 0.002131 0.012720 -0.000246 10.92719 6.99748 7.01475 -0.001049 0.003240 -0.000528 11.57362 6.71442 5.80241 -0.003508 -0.003993 0.002358 12.36574 5.47243 5.99077 0.003329 -0.000864 -0.001001 11.44563 7.53954 4.68717 -0.006123 0.000412 0.006118 10.68282 8.68363 4.90116 -0.000921 0.006923 0.000598 10.15865 9.01432 6.15277 -0.005698 -0.001038 -0.000576 10.23875 8.17778 7.25424 0.001806 -0.002947 0.003042 9.37999 10.26213 6.02829 -0.000694 -0.009241 0.013063 10.15025 9.66887 3.92262 -0.010389 0.003364 0.006429 8.65864 11.69553 4.14611 0.002795 -0.002329 0.003559 7.86093 11.58204 3.00286 -0.000776 0.004807 0.002802 7.06421 12.65219 2.59328 -0.001257 -0.000266 0.000241 7.06562 0.36932 3.33933 0.004479 -0.004135 -0.002032 7.90769 0.49616 4.44990 0.000204 -0.002357 0.000990 8.70383 12.90727 4.84829 -0.000272 0.004725 0.002429 5.61131 1.72716 1.94545 0.001700 -0.002077 0.001931 4.42132 2.45361 2.05182 0.005027 -0.000404 0.005328 3.77809 2.86472 0.88672 -0.002163 0.002877 0.008825 4.30204 2.54712 13.10044 -0.001121 -0.003799 0.011894 5.48797 1.81758 13.01851 0.000822 -0.004166 0.002081 6.16173 1.41458 0.70034 0.007328 -0.005112 -0.002706 12.12954 6.88553 10.95700 0.000441 -0.006156 0.007029 3.40905 8.49070 1.83379 0.000239 0.001208 -0.004373 6.21480 2.14907 8.83728 -0.009196 0.016594 -0.006000 8.44816 7.44443 12.35901 0.003451 -0.003129 0.001772 13.45339 13.01445 4.39405 -0.000522 -0.002129 -0.006811 12.34709 1.05390 10.90420 -0.015196 -0.005025 -0.001345 6.75577 5.62793 4.90003 -0.006682 0.013527 -0.005549 3.78507 9.66829 9.47698 -0.014877 -0.012968 -0.000498 12.11356 5.04261 7.33868 -0.005052 -0.002996 -0.013204 9.35815 10.57895 4.66601 -0.003417 -0.005195 0.001445 3.80829 11.09733 6.71748 -0.006962 0.004109 0.002849 12.24276 4.87122 12.11916 -0.002645 -0.005349 0.002828 12.60198 8.98577 10.07589 0.003708 -0.002169 -0.002565 3.10958 6.24044 2.43956 -0.001417 0.009451 0.007665 3.33297 10.48967 0.59953 0.001980 -0.001223 0.009174 12.31350 11.47063 12.63996 -0.000237 -0.003535 -0.007850 7.79935 1.04746 10.17924 0.000700 0.007638 0.006855 4.82265 3.82788 7.98607 -0.000292 -0.006769 0.002367 9.80420 5.74262 13.27448 -0.000045 0.007929 -0.000885 6.53055 8.42534 11.40252 0.008834 -0.008151 -0.007742 10.98397 2.77751 2.61400 0.001114 -0.001172 0.000587 12.00560 11.28826 5.04692 -0.002310 0.005920 0.002744 1.50648 1.26680 4.58003 0.001652 -0.006366 -0.008273 10.41126 13.32085 10.30738 -0.004199 0.000781 0.000067 2.25870 3.71231 11.02358 0.022903 0.000176 -0.006424 1.23350 1.00827 10.84416 -0.014099 0.000330 -0.004277 4.74209 4.42770 5.11302 0.000758 0.001668 0.003132 8.21611 7.44274 4.88452 0.003433 -0.007779 -0.003513 2.04868 8.09687 9.14845 -0.002883 0.005118 0.006040 5.95556 10.60021 9.39193 -0.005395 -0.009844 -0.012412 6.23405 1.43920 3.14785 0.000795 0.001259 -0.006288 10.58638 5.66233 9.00987 0.006327 0.011062 0.001123 13.11600 4.90962 5.21294 -0.003288 0.001935 0.001051 8.82201 10.87743 6.93352 -0.008974 0.003378 -0.002121 10.29336 9.68931 2.71506 0.002328 0.001204 0.000281 1.35519 9.91303 11.91673 0.001254 -0.005526 0.002370 1.04768 5.26627 0.46928 0.000547 0.000196 0.005721 5.25043 10.35780 2.41003 -0.009348 -0.001169 0.005341 5.40992 11.61849 4.54388 0.003915 -0.001218 -0.002216 2.23325 9.21532 6.18901 0.000118 0.000465 -0.000755 2.08564 7.94188 4.05811 -0.000160 0.007826 -0.000753 6.52219 11.56679 6.70083 -0.004146 0.009372 0.003233 7.54519 0.08751 7.70924 -0.005720 -0.001489 0.004810 3.63484 1.72823 8.49918 0.006449 -0.006502 -0.000654 2.60649 13.15333 7.49536 -0.004744 0.003946 -0.000627 5.40555 6.19593 9.69352 0.008347 0.001781 -0.002528 8.97545 3.29949 11.85458 0.002132 0.002043 0.007779 10.33846 7.69316 0.77615 -0.005576 0.002788 -0.007382 12.08367 9.42644 0.84463 0.006734 0.002741 0.007082 10.19898 11.48547 11.04014 0.005362 -0.000891 -0.001282 8.45629 9.74383 10.93698 0.002814 -0.004519 -0.006975 1.24340 11.84434 0.10078 -0.010761 -0.002588 0.008656 1.80725 12.53600 2.41967 -0.007691 -0.003565 -0.004913 11.14168 13.06837 3.25017 0.003963 -0.001558 -0.014109 10.57958 12.27828 0.97801 -0.000995 -0.001331 -0.001997 1.47990 1.83025 7.61065 -0.004166 -0.011812 -0.002453 10.98637 12.22780 7.70518 -0.004332 -0.002447 0.002817 9.86733 1.11389 11.93679 -0.000106 0.001545 0.004408 9.21887 1.89146 0.70747 -0.008091 0.003268 -0.000644 13.34146 2.68225 1.64760 -0.011763 -0.002141 -0.007117 0.47712 1.85564 12.89058 -0.009166 -0.000702 0.006534 9.01232 4.06971 1.18293 -0.001296 -0.001293 -0.002474 7.09645 5.24177 2.22748 -0.006879 0.002918 0.005778 8.54143 4.13863 6.12685 -0.007408 0.003906 -0.003323 10.44203 2.90877 5.07105 0.009505 -0.004481 0.005054 7.29160 9.10249 7.22479 -0.001819 -0.001315 -0.003783 3.17338 6.15308 7.16087 0.000477 0.002406 -0.000476 1.13713 10.13861 9.28698 0.002284 0.009675 -0.001954 13.50856 12.13185 9.93525 0.000949 -0.001902 -0.004936 3.60002 0.33033 11.53804 -0.008869 -0.012144 -0.006728 4.77095 11.68574 11.02978 -0.001278 -0.002738 -0.005845 13.30115 3.36681 11.21683 0.003096 -0.000530 -0.012303 11.58006 3.42713 9.42423 0.002615 0.003463 -0.003205 1.17772 5.01150 6.92102 -0.003061 -0.003445 0.005808 2.91321 4.40002 8.57484 0.018686 -0.001338 -0.012064 11.88170 7.29184 3.71890 -0.002612 -0.002523 -0.002592 9.78729 8.42119 8.21634 -0.004862 0.002761 0.000562 7.83836 10.64424 2.44803 0.002317 -0.000329 0.007837 6.40872 12.53552 1.73150 -0.000523 0.001171 -0.000068 7.89454 1.43295 5.00358 0.000212 -0.003220 -0.003169 9.33636 13.00418 5.72848 0.000521 -0.004022 0.002720 4.03238 2.70161 3.04102 0.013902 -0.004760 -0.011820 2.85781 3.44602 0.96503 0.006121 0.000370 0.005453 5.90690 1.54323 12.04988 -0.003965 -0.002815 0.005913 7.10054 0.86753 0.62158 -0.006037 0.000005 -0.000330 11.34397 6.63399 10.34882 -0.002495 -0.004922 -0.004316 3.78149 2.87189 12.20119 -0.004321 -0.000700 0.006143 ----------------------------------------------------------------------------------- total drift: -0.017164 -0.035286 0.049298 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6108475693 eV energy without entropy= -1428.6597355631 energy(sigma->0) = -1428.62714357 d Force = 0.3896478E-03[ 0.244E-03, 0.535E-03] d Energy = 0.4155088E-03-0.259E-04 d Force =-0.1629466E+01[-0.163E+01,-0.163E+01] d Ewald =-0.1629467E+01 0.119E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000416 1 .order -0.000390 -0.000535 -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 =-0.135E-03 gamma = 0.96711 trial = 0.24826 opt step = 0.45609 (harmonic = 0.45609) maximal distance =0.00218012 next E = -1428.610924 (d E = -0.00049) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.2265113E-04 (-0.7078976E-02) number of electron 691.9999993 magnetization augmentation part 29.5035024 magnetization free energy = -0.142861083465E+04 energy without entropy= -0.142865968364E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 2) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) :-0.1242048E-03 (-0.1588353E-03) number of electron 691.9999993 magnetization augmentation part 29.5030766 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0206 1.0206 free energy = -0.142861095886E+04 energy without entropy= -0.142865982189E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 3) --------------------------------------- eigenvalue-minimisations : 988 total energy-change (2. order) : 0.6217844E-05 (-0.5101892E-05) number of electron 691.9999993 magnetization augmentation part 29.5030766 magnetization free energy = -0.142861095264E+04 energy without entropy= -0.142865981958E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 6 -55.3074 7 -55.3243 8 -55.2091 9 -57.2462 10 -57.2646 11 -55.3611 12 -54.4448 13 -54.3241 14 -55.8744 15 -54.3791 16 -54.4944 17 -55.6905 18 -54.2715 19 -54.3679 20 -55.4147 21 -54.4211 22 -54.2604 23 -57.4337 24 -55.5434 25 -55.5393 26 -57.4761 27 -55.4439 28 -55.5506 29 -55.5139 30 -55.3642 31 -57.4087 32 -57.4600 33 -55.3344 34 -54.1361 35 -54.0857 36 -55.4470 37 -53.8993 38 -54.1595 39 -55.5918 40 -54.1603 41 -54.3246 42 -55.2709 43 -54.2838 44 -54.1402 45 -57.3191 46 -55.3443 47 -55.4259 48 -57.3119 49 -55.2965 50 -55.4995 51 -55.2662 52 -55.2135 53 -56.9560 54 -57.5130 55 -55.3896 56 -54.2215 57 -54.3084 58 -55.7195 59 -54.1966 60 -54.2897 61 -56.0000 62 -54.4029 63 -54.5804 64 -55.4271 65 -54.6846 66 -54.5274 67 -57.2372 68 -55.4064 69 -55.4048 70 -57.2937 71 -55.2464 72 -55.3515 73 -55.3960 74 -55.3280 75 -57.3369 76 -57.1886 77 -55.3275 78 -54.1881 79 -54.2388 80 -55.7654 81 -54.1525 82 -54.2033 83 -56.4602 84 -55.0421 85 -55.0375 86 -56.0540 87 -55.1941 88 -54.6355 89 -57.8777 90 -55.6098 91 -55.6157 92 -57.7281 93 -55.4246 94 -55.4511 95 -55.4327 96 -55.4109 97 -57.3559 98 -57.3039 99 -55.4621 100 -54.5573 101 -54.4432 102 -55.8753 103 -54.3268 104 -54.5339 105 -55.4769 106 -53.8051 107 -53.8645 108 -53.6711 109 -53.9961 110 -54.0606 111 -70.2811 112 -70.6206 113 -70.9160 114 -70.8767 115 -70.6997 116 -70.5807 117 -70.6100 118 -70.7063 119 -71.1976 120 -70.8056 121 -77.2634 122 -75.8478 123 -75.8203 124 -75.9476 125 -76.0012 126 -76.8712 127 -76.1053 128 -76.1954 129 -76.1501 130 -76.1628 131 -77.3129 132 -76.0980 133 -75.9474 134 -75.5378 135 -75.7637 136 -77.1951 137 -75.8659 138 -76.0262 139 -76.0218 140 -75.8944 141 -77.1380 142 -76.6950 143 -76.4508 144 -76.0690 145 -75.9925 146 -37.9623 147 -38.1134 148 -37.6263 149 -37.6376 150 -37.7588 151 -37.7701 152 -37.4909 153 -37.5112 154 -37.7518 155 -37.6569 156 -38.4136 157 -38.2246 158 -37.2932 159 -37.4242 160 -36.9688 161 -37.2936 162 -37.3453 163 -37.4284 164 -37.5869 165 -37.4512 166 -38.2939 167 -38.1286 168 -37.2554 169 -37.7309 170 -37.4207 171 -37.4435 172 -37.6340 173 -37.7387 174 -38.0438 175 -37.8794 176 -38.1763 177 -38.2672 178 -37.2784 179 -37.6848 180 -37.3795 181 -37.2109 182 -37.8813 183 -38.1184 184 -38.1912 185 -37.7562 186 -38.3377 187 -38.3711 188 -37.7123 189 -37.7535 190 -37.6070 191 -37.8228 192 -36.8948 193 -37.0491 194 -37.3491 195 -37.5855 196 -39.8644 197 -36.8334 E-fermi : -0.4034 XC(G=0): -7.3480 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9891 2.00000 2 -22.6623 2.00000 3 -22.6554 2.00000 4 -22.6268 2.00000 5 -22.6189 2.00000 6 -22.5797 2.00000 7 -22.5555 2.00000 8 -22.5349 2.00000 9 -22.4673 2.00000 10 -22.4467 2.00000 11 -22.3991 2.00000 12 -22.3941 2.00000 13 -22.3556 2.00000 14 -22.2852 2.00000 15 -22.2293 2.00000 16 -22.1071 2.00000 17 -22.0936 2.00000 18 -21.9796 2.00000 19 -21.9370 2.00000 20 -21.8932 2.00000 21 -21.8893 2.00000 22 -21.8660 2.00000 23 -21.7987 2.00000 24 -21.7453 2.00000 25 -21.4991 2.00000 26 -20.2776 2.00000 27 -19.9504 2.00000 28 -19.8868 2.00000 29 -19.8720 2.00000 30 -19.7758 2.00000 31 -19.7377 2.00000 32 -19.7280 2.00000 33 -19.6947 2.00000 34 -19.6519 2.00000 35 -19.3878 2.00000 36 -18.1639 2.00000 37 -18.1018 2.00000 38 -17.9748 2.00000 39 -17.9310 2.00000 40 -17.7521 2.00000 41 -17.2829 2.00000 42 -17.1346 2.00000 43 -17.1166 2.00000 44 -16.9765 2.00000 45 -16.9051 2.00000 46 -16.8472 2.00000 47 -16.7677 2.00000 48 -16.6926 2.00000 49 -16.5939 2.00000 50 -16.4056 2.00000 51 -16.0222 2.00000 52 -15.9558 2.00000 53 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3747.28079 107.06508 -2966.11113 -201.38453 2267.33647 1116.53766 Hartree 6031.88744 9683.96169 6537.44751 -321.97790 1159.80087 205.17112 E(xc) -2772.16508 -2774.24243 -2772.00287 0.98014 5.80241 4.88395 Local -10912.68496-18514.69565-12260.97791 550.05542 -3355.81036 -1242.35433 n-local -1259.86620 -1258.38124 -1257.50401 -8.13767 0.02627 -5.18379 augment 137.08953 139.37295 140.85117 -0.37050 2.27175 0.25828 Kinetic 11606.51735 11703.46372 11662.50056 -16.96500 -81.25914 -75.08803 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.6883405 -17.6414826 -19.9822978 2.1999544 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0.011880 0.007730 -0.001858 2.25890 3.71180 11.02316 0.022616 0.001572 -0.006533 1.23324 1.00780 10.84436 -0.012067 0.006614 -0.001036 4.74257 4.42741 5.11266 0.011408 0.018505 0.009544 8.21624 7.44279 4.88502 -0.010629 -0.015186 0.001567 2.04872 8.09647 9.14822 -0.000308 0.007262 0.006403 5.95486 10.60020 9.39180 0.011831 0.007504 -0.005394 6.23424 1.43903 3.14772 -0.000404 0.004860 -0.002979 10.58716 5.66251 9.01013 0.003140 0.011302 0.003650 13.11572 4.90985 5.21284 0.004586 -0.004143 -0.007220 8.82168 10.87724 6.93360 -0.005947 0.000553 -0.006904 10.29337 9.68959 2.71510 0.001605 -0.000054 0.008782 1.35515 9.91308 11.91666 0.001508 -0.008785 0.003787 1.04768 5.26604 0.46964 0.000884 0.004452 0.003889 5.25024 10.35763 2.40965 -0.008635 -0.000373 0.005058 5.41023 11.61832 4.54364 0.005439 0.001135 -0.001845 2.23332 9.21552 6.18918 0.000463 0.001123 -0.000470 2.08530 7.94195 4.05810 0.000056 0.008009 -0.000685 6.52210 11.56682 6.70080 -0.005999 0.012246 0.004753 7.54545 0.08748 7.70962 -0.009583 -0.002111 0.003903 3.63503 1.72853 8.49949 0.007955 -0.008752 -0.001921 2.60634 13.15364 7.49540 -0.005751 0.003110 -0.000746 5.40586 6.19645 9.69344 0.008270 0.000641 -0.002940 8.97540 3.29929 11.85480 0.000089 0.004547 0.006506 10.33822 7.69308 0.77596 -0.006167 0.002153 -0.006935 12.08344 9.42617 0.84477 0.009484 0.003388 0.009196 10.19930 11.48548 11.03995 0.005943 -0.002205 0.000194 8.45658 9.74393 10.93639 0.002357 -0.004923 -0.006775 1.24324 11.84400 0.10042 -0.013654 -0.001619 0.011935 1.80753 12.53593 2.41956 -0.015867 -0.004462 -0.008318 11.14170 13.06860 3.25029 0.005574 -0.002673 -0.016670 10.57936 12.27831 0.97790 -0.004021 -0.001956 -0.003593 1.48033 1.83011 7.61062 -0.007286 -0.013828 -0.002423 10.98626 12.22778 7.70524 -0.001510 -0.000756 0.001960 9.86750 1.11360 11.93639 0.005362 0.005800 0.012044 9.21856 1.89137 0.70713 -0.008663 0.004205 0.000668 13.34101 2.68236 1.64810 -0.010800 -0.001825 -0.007601 0.47742 1.85555 12.89101 -0.015539 0.000038 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0.000041 -0.004633 -0.003874 9.33631 13.00433 5.72873 0.001067 -0.004529 0.003121 4.03299 2.70148 3.04125 0.012356 -0.003839 -0.008821 2.85802 3.44626 0.96558 0.007355 -0.000934 0.005338 5.90679 1.54317 12.04982 -0.004983 -0.002638 0.007041 7.10071 0.86735 0.62144 -0.002261 -0.002477 -0.000215 11.34429 6.63385 10.34894 -0.002051 -0.005026 -0.003927 3.78141 2.87164 12.20154 -0.005916 0.000588 0.004386 ----------------------------------------------------------------------------------- total drift: -0.016612 -0.034580 0.049902 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6109526402 eV energy without entropy= -1428.6598195777 energy(sigma->0) = -1428.62724162 d Force = 0.9321534E-04[-0.178E-04, 0.204E-03] d Energy = 0.1050709E-03-0.119E-04 d Force =-0.1364419E+01[-0.136E+01,-0.136E+01] d Ewald =-0.1364420E+01 0.696E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.2340898E-03 (-0.1038671E-01) number of electron 691.9999992 magnetization augmentation part 29.5038125 magnetization free energy = -0.142861119295E+04 energy without entropy= -0.142866004174E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 2) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) :-0.1844752E-03 (-0.2278572E-03) number of electron 691.9999992 magnetization augmentation part 29.5033189 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9781 0.9781 free energy = -0.142861137742E+04 energy without entropy= -0.142866020289E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 3) --------------------------------------- eigenvalue-minimisations : 1036 total energy-change (2. order) : 0.9890326E-05 (-0.6264184E-05) number of electron 691.9999992 magnetization augmentation part 29.5033189 magnetization free energy = -0.142861136753E+04 energy without entropy= -0.142866020263E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 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-321.82660 1159.82104 204.96654 E(xc) -2772.17393 -2774.24921 -2772.00908 0.97935 5.80214 4.88397 Local -10914.81169-18516.12815-12260.41415 549.85757 -3355.82934 -1241.79926 n-local -1259.88697 -1258.38768 -1257.52057 -8.14363 0.02164 -5.18531 augment 137.09305 139.37254 140.85315 -0.36869 2.27277 0.26113 Kinetic 11606.65398 11703.45353 11662.50635 -16.92425 -81.24056 -75.02042 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.6306188 -17.6013634 -19.9981234 2.1934759 -1.8292225 4.2007604 in kB -13.4549625 -11.4793301 -13.0424590 1.4305502 -1.1929899 2.7396693 external PRESSURE = -12.6589172 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 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0.179E+02 -.127E+02 0.202E+02 -.227E+02 0.291E+01 -.182E+01 0.484E+01 0.380E-03 0.806E-04 -.185E-03 ----------------------------------------------------------------------------------------------- 0.862E+01 0.476E+01 0.607E+02 -.711E-13 -.817E-13 -.711E-12 -.862E+01 -.480E+01 -.606E+02 -.183E-01 0.538E-02 0.101E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.66944 5.99236 11.87402 -0.004610 -0.006397 0.000437 0.29919 6.68892 12.47071 0.005725 0.001504 0.001045 0.38714 7.96339 11.89214 0.001227 -0.004405 -0.000260 12.84498 8.07981 10.86192 -0.004410 -0.005241 -0.002258 1.31267 8.90562 12.32541 0.004957 -0.004161 0.003928 2.12705 8.48800 13.37176 0.004726 -0.000084 0.006219 2.05267 7.20471 0.46145 0.001250 -0.001267 0.002361 1.14252 6.25304 0.01665 0.003957 0.002385 0.005545 2.90706 7.17247 1.67638 -0.000260 0.003133 0.003018 3.02470 9.31671 0.74091 -0.000583 0.002139 -0.001043 3.67437 9.06772 3.10744 -0.008689 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----------------------------------------------------------------------------------- total drift: -0.017010 -0.034117 0.045686 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6113675327 eV energy without entropy= -1428.6602026285 energy(sigma->0) = -1428.62764590 d Force = 0.3975100E-03[ 0.259E-03, 0.536E-03] d Energy = 0.4148925E-03-0.174E-04 d Force =-0.1529604E+01[-0.153E+01,-0.153E+01] d Ewald =-0.1529603E+01-0.945E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000415 1 .order -0.000398 -0.000536 -0.000259 (g-gl).g = 0.185E-02 g.g = 0.192E-02 gl.gl = 0.229E-02 g(Force) = 0.192E-02 g(Stress)= 0.000E+00 ortho =-0.856E-04 gamma = 0.81028 trial = 0.28982 opt step = 0.56126 (harmonic = 0.56126) maximal distance =0.00202501 next E = -1428.611472 (d E = -0.00052) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.2830362E-04 (-0.9072517E-02) number of electron 691.9999991 magnetization augmentation part 29.5040808 magnetization free energy = -0.142861134912E+04 energy without entropy= -0.142866013344E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 2) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) :-0.1571069E-03 (-0.1956462E-03) number of electron 691.9999991 magnetization augmentation part 29.5036213 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9990 0.9990 free energy = -0.142861150623E+04 energy without entropy= -0.142866028161E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 3) --------------------------------------- eigenvalue-minimisations : 996 total energy-change (2. order) : 0.8123017E-05 (-0.5511663E-05) number of electron 691.9999991 magnetization augmentation part 29.5036213 magnetization free energy = -0.142861149810E+04 energy without entropy= -0.142866026910E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -57.1760 5 -55.1042 6 -55.3072 7 -55.3241 8 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-0.004662 -0.007755 13.38582 0.96242 8.79107 -0.018215 0.006391 0.002883 12.21999 0.20103 8.76578 0.010156 0.005202 0.002015 11.85194 12.89223 7.67523 -0.008610 -0.004411 0.012554 11.52290 0.31005 10.05959 0.009250 0.001391 -0.015046 0.04755 1.49083 10.20563 -0.000532 -0.020802 -0.018282 11.98408 1.47572 12.21853 0.004175 0.004557 0.005693 10.63286 1.48817 12.61406 0.012118 -0.001744 -0.000286 10.26551 1.93333 0.41249 0.024362 -0.002352 -0.016996 11.23541 2.39968 1.30187 -0.018759 0.005390 -0.001306 12.58202 2.36548 0.93078 -0.009930 -0.010222 -0.021117 12.95730 1.89528 13.14537 -0.020509 -0.000081 0.012208 9.83309 3.38968 3.06154 -0.006206 -0.001697 0.009402 8.88186 4.03151 2.26143 -0.008589 0.006110 -0.019731 7.81284 4.71002 2.85380 -0.000798 0.002470 0.012372 7.68270 4.75227 4.24077 -0.002382 0.003361 0.005076 8.62938 4.09300 5.03859 -0.000318 0.004012 0.001557 9.69209 3.41153 4.45788 0.015205 -0.007431 0.002881 5.44282 5.37526 5.40429 -0.012020 0.003344 0.006686 5.16354 6.51698 6.35261 0.002264 -0.007613 -0.005619 6.27272 7.37116 6.34658 0.001751 0.005307 0.004601 7.22004 6.88208 5.32122 -0.010223 -0.001973 0.015237 6.41657 8.45231 7.21427 0.006522 -0.000800 -0.006437 5.34473 8.66094 8.07099 -0.004824 0.000334 -0.000353 4.19088 7.87547 8.02759 0.000116 -0.008796 -0.004937 4.06820 6.77091 7.17980 -0.005300 -0.002171 0.002996 3.18666 8.49907 8.93690 -0.013050 -0.002406 -0.003785 5.14278 9.76057 9.04673 0.012367 0.000904 -0.008108 3.07591 10.79084 10.01131 -0.006215 0.000929 0.003212 1.71092 10.94199 9.74070 0.009941 -0.008838 0.001359 1.03912 12.10994 10.09298 0.008251 -0.010827 0.001484 1.73947 13.19140 10.63535 -0.016524 0.001985 -0.007062 3.07058 12.99834 11.02120 -0.012576 -0.012386 -0.004719 3.73120 11.80268 10.73592 -0.011048 -0.005548 -0.004623 1.49487 3.64249 10.05269 0.041976 -0.010710 0.028422 0.09466 3.06616 10.20696 -0.002035 0.002320 -0.027672 12.63608 3.59446 9.21927 0.012313 -0.011137 0.013423 13.03281 4.31049 8.14137 0.023193 0.002099 -0.012731 0.90462 4.53313 7.86171 -0.015196 -0.017089 0.022926 1.86109 4.18556 8.75315 0.001874 0.006059 -0.010726 11.14080 5.87308 7.93183 0.000660 0.003552 0.002326 10.92737 6.99788 7.01504 -0.000296 0.002538 0.001104 11.57346 6.71489 5.80266 -0.005712 0.002068 -0.006410 12.36571 5.47313 5.99078 0.002301 -0.004328 -0.003935 11.44472 7.53970 4.68721 0.000148 -0.001316 -0.006544 10.68173 8.68372 4.90123 0.003122 -0.000371 0.001411 10.15756 9.01396 6.15289 -0.001555 -0.005246 0.008203 10.23829 8.17753 7.25460 -0.002842 0.009255 0.001297 9.37916 10.26153 6.02876 -0.004436 -0.001014 -0.001862 10.14940 9.66927 3.92292 -0.002410 -0.000017 -0.000007 8.65861 11.69565 4.14664 -0.002679 0.003887 0.002308 7.86085 11.58194 3.00332 0.003387 -0.001196 0.005019 7.06427 12.65191 2.59343 -0.000091 -0.003956 -0.002391 7.06596 0.36890 3.33937 0.001919 0.001385 -0.003455 7.90782 0.49603 4.45010 -0.003725 0.002395 -0.002375 8.70382 12.90749 4.84900 0.002967 -0.007069 -0.001639 5.61186 1.72651 1.94533 0.007677 -0.005450 -0.007057 4.42222 2.45323 2.05257 0.011241 -0.004191 -0.013979 3.77824 2.86473 0.88817 0.008608 -0.004012 0.001120 4.30183 2.54650 13.10182 0.000344 -0.004079 -0.000218 5.48788 1.81676 13.01886 -0.006048 0.001619 0.005711 6.16246 1.41358 0.70015 -0.014926 0.008049 0.002495 12.13026 6.88511 10.95809 -0.008664 0.000004 -0.004273 3.40831 8.49113 1.83391 -0.000867 -0.003390 -0.000498 6.21410 2.14959 8.83756 0.014425 0.014277 0.013422 8.44958 7.44466 12.35849 -0.004824 -0.009119 -0.003612 13.45331 13.01405 4.39320 0.005545 0.006817 0.024289 12.34694 1.05395 10.90454 0.003145 0.003355 -0.009998 6.75597 5.62847 4.89988 -0.002846 0.014806 0.000652 3.78371 9.66797 9.47649 0.002868 -0.004449 -0.002866 12.11400 5.04318 7.33837 -0.011761 -0.006579 0.004124 9.35768 10.57899 4.66626 -0.004954 -0.006859 0.013527 3.80865 11.09836 6.71695 -0.007114 -0.004485 -0.006848 12.24408 4.87095 12.12086 -0.003046 -0.002976 0.000282 12.60428 8.98538 10.07652 -0.002779 -0.000502 -0.008286 3.10817 6.24075 2.44017 0.001011 0.009957 0.010732 3.33167 10.48966 0.59879 0.004652 0.004149 0.010079 12.31347 11.46991 12.64021 0.011073 0.006654 -0.008760 7.79875 1.04800 10.17958 -0.001044 0.007043 0.006325 4.82220 3.82846 7.98795 -0.005582 -0.003055 -0.006226 9.80466 5.74251 13.27418 0.007333 0.006205 0.004576 6.53357 8.42644 11.40162 0.004558 -0.006354 -0.009271 10.98301 2.77857 2.61329 0.008288 -0.004661 0.002134 12.00460 11.28915 5.04678 -0.003642 0.001554 0.002704 1.50666 1.26595 4.57980 0.003903 -0.003793 -0.006640 10.41125 13.32151 10.30683 -0.018514 -0.006903 0.005070 2.25995 3.71072 11.02206 -0.013330 -0.002515 -0.042608 1.23234 1.00695 10.84479 0.003344 0.008744 0.005777 4.74392 4.42729 5.11214 0.001687 0.004637 0.006533 8.21622 7.44249 4.88618 0.027900 0.008131 -0.012187 2.04880 8.09579 9.14788 -0.017560 -0.000293 0.006827 5.95365 10.60039 9.39138 -0.004392 -0.008135 -0.012030 6.23464 1.43878 3.14733 0.006927 0.000989 0.007705 10.58895 5.66322 9.01078 0.000744 0.012439 0.002788 13.11524 4.91023 5.21243 0.004064 -0.002047 -0.005920 8.82080 10.87682 6.93357 -0.010738 0.006087 0.005745 10.29345 9.69020 2.71541 0.000355 0.000015 0.000929 1.35511 9.91293 11.91659 0.002642 -0.008111 0.004004 1.04770 5.26564 0.47054 0.001739 0.011422 0.001406 5.24961 10.35723 2.40895 -0.003506 0.001413 -0.001486 5.41106 11.61797 4.54307 0.010091 0.006816 -0.003080 2.23350 9.21598 6.18956 0.003950 0.004375 -0.002025 2.08455 7.94234 4.05806 0.002825 0.012503 0.003722 6.52174 11.56723 6.70086 0.002828 0.002740 0.001908 7.54577 0.08735 7.71057 -0.000850 -0.000534 0.004728 3.63566 1.72896 8.50014 0.005538 -0.008354 -0.001961 2.60586 13.15441 7.49545 0.002001 0.001529 -0.000518 5.40677 6.19761 9.69318 0.010309 -0.002928 -0.002231 8.97527 3.29896 11.85546 -0.008975 0.011815 0.000440 10.33754 7.69295 0.77536 -0.005370 0.005074 -0.008253 12.08321 9.42565 0.84535 0.002591 0.004229 0.001554 10.20017 11.48544 11.03953 0.007882 -0.003664 0.001351 8.45729 9.74403 10.93493 0.009341 -0.005078 -0.000582 1.24252 11.84320 0.09997 -0.000035 -0.005594 0.000242 1.80770 12.53565 2.41910 -0.004906 -0.004664 -0.004614 11.14190 13.06904 3.25012 0.001177 -0.000830 -0.010272 10.57878 12.27832 0.97755 -0.007162 -0.001544 -0.003701 1.48107 1.82943 7.61047 -0.007056 -0.013028 -0.000812 10.98598 12.22771 7.70543 0.012173 0.008292 -0.000474 9.86803 1.11313 11.93584 0.006408 0.006705 0.010367 9.21764 1.89128 0.70639 -0.017225 0.004831 0.004127 13.33975 2.68255 1.64900 -0.001065 0.002904 0.002332 0.47768 1.85536 12.89215 0.001099 0.001172 0.004452 9.01104 4.07024 1.18294 -0.001190 -0.001888 0.003569 7.09556 5.24218 2.22725 -0.007287 0.003269 0.007114 8.54100 4.13866 6.12704 -0.004404 0.002970 -0.019160 10.44209 2.90931 5.07155 -0.003975 0.004386 -0.012019 7.29120 9.10333 7.22483 -0.010746 -0.009163 -0.002863 3.17340 6.15192 7.15956 0.004582 0.009798 0.003032 1.13778 10.13751 9.28598 0.002567 0.016105 -0.001312 13.50769 12.13053 9.93372 -0.011462 0.001187 -0.005005 3.59783 0.33035 11.53762 -0.001597 -0.001428 -0.000814 4.77088 11.68662 11.02959 0.000404 -0.004135 -0.006118 13.30211 3.36646 11.21628 -0.004506 0.006982 0.013310 11.58006 3.42703 9.42497 -0.012091 0.002251 -0.000601 1.17655 5.01173 6.92080 0.003565 0.001145 -0.007030 2.91399 4.39909 8.57297 0.005274 -0.005017 -0.002540 11.88063 7.29207 3.71831 -0.008046 -0.000112 0.012094 9.78682 8.42083 8.21688 -0.002752 0.001894 -0.003793 7.83800 10.64388 2.44866 0.004022 0.003277 0.010994 6.40912 12.53491 1.73134 -0.000205 0.003357 0.002939 7.89468 1.43307 5.00316 -0.000506 -0.000595 -0.000994 9.33621 13.00455 5.72936 -0.000348 -0.005046 0.000525 4.03466 2.70110 3.04151 0.004819 0.000961 0.010985 2.85868 3.44677 0.96692 0.001038 0.001889 0.005083 5.90639 1.54295 12.04987 -0.006288 -0.002847 0.006395 7.10104 0.86690 0.62112 0.003271 -0.006092 -0.000470 11.34494 6.63342 10.34909 0.006792 -0.003531 0.003930 3.78108 2.87112 12.20243 -0.002473 -0.001368 0.011025 ----------------------------------------------------------------------------------- total drift: -0.018383 -0.027970 0.046782 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6114981033 eV energy without entropy= -1428.6602690987 energy(sigma->0) = -1428.62775510 d Force = 0.1184355E-03[-0.585E-05, 0.243E-03] d Energy = 0.1305706E-03-0.121E-04 d Force =-0.1432457E+01[-0.143E+01,-0.143E+01] d Ewald =-0.1432458E+01 0.971E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.2101155E-03 (-0.1396088E-01) number of electron 691.9999991 magnetization augmentation part 29.5045457 magnetization free energy = -0.142861171634E+04 energy without entropy= -0.142866044121E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 2) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) :-0.2444048E-03 (-0.3017950E-03) number of electron 691.9999991 magnetization augmentation part 29.5042217 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9883 0.9883 free energy = -0.142861196075E+04 energy without entropy= -0.142866066950E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 3) --------------------------------------- eigenvalue-minimisations : 1052 total energy-change (2. order) : 0.1360217E-04 (-0.7749617E-05) number of electron 691.9999991 magnetization augmentation part 29.5044492 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5039 0.9846 2.0233 free energy = -0.142861194714E+04 energy without entropy= -0.142866064988E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 4) --------------------------------------- eigenvalue-minimisations : 836 total energy-change (2. order) :-0.7776398E-06 (-0.3282582E-05) number of electron 691.9999991 magnetization augmentation part 29.5044492 magnetization free energy = -0.142861194792E+04 energy without entropy= -0.142866060587E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -54.3799 16 -54.4949 17 -55.6908 18 -54.2720 19 -54.3686 20 -55.4156 21 -54.4208 22 -54.2613 23 -57.4328 24 -55.5430 25 -55.5392 26 -57.4759 27 -55.4438 28 -55.5502 29 -55.5143 30 -55.3640 31 -57.4083 32 -57.4575 33 -55.3327 34 -54.1343 35 -54.0847 36 -55.4457 37 -53.8978 38 -54.1587 39 -55.5910 40 -54.1596 41 -54.3247 42 -55.2715 43 -54.2841 44 -54.1411 45 -57.3166 46 -55.3446 47 -55.4263 48 -57.3121 49 -55.2959 50 -55.4987 51 -55.2667 52 -55.2136 53 -56.9546 54 -57.5119 55 -55.3889 56 -54.2202 57 -54.3088 58 -55.7191 59 -54.1957 60 -54.2900 61 -56.0004 62 -54.4026 63 -54.5801 64 -55.4267 65 -54.6851 66 -54.5286 67 -57.2361 68 -55.4062 69 -55.4052 70 -57.2949 71 -55.2467 72 -55.3516 73 -55.3971 74 -55.3280 75 -57.3366 76 -57.1866 77 -55.3295 78 -54.1881 79 -54.2402 80 -55.7675 81 -54.1539 82 -54.2057 83 -56.4599 84 -55.0435 85 -55.0390 86 -56.0552 87 -55.1933 88 -54.6345 89 -57.8773 90 -55.6093 91 -55.6157 92 -57.7277 93 -55.4245 94 -55.4506 95 -55.4325 96 -55.4108 97 -57.3562 98 -57.3025 99 -55.4609 100 -54.5567 101 -54.4425 102 -55.8742 103 -54.3258 104 -54.5336 105 -55.4748 106 -53.8026 107 -53.8637 108 -53.6704 109 -53.9953 110 -54.0594 111 -70.2801 112 -70.6192 113 -70.9180 114 -70.8793 115 -70.6995 116 -70.5755 117 -70.6108 118 -70.7063 119 -71.1988 120 -70.8045 121 -77.2664 122 -75.8460 123 -75.8209 124 -75.9473 125 -76.0018 126 -76.8718 127 -76.1044 128 -76.1950 129 -76.1472 130 -76.1598 131 -77.3170 132 -76.0942 133 -75.9468 134 -75.5359 135 -75.7643 136 -77.2003 137 -75.8656 138 -76.0281 139 -76.0204 140 -75.8929 141 -77.1376 142 -76.6965 143 -76.4486 144 -76.0699 145 -75.9917 146 -37.9640 147 -38.1125 148 -37.6280 149 -37.6386 150 -37.7578 151 -37.7680 152 -37.4943 153 -37.5137 154 -37.7512 155 -37.6542 156 -38.4139 157 -38.2220 158 -37.2920 159 -37.4209 160 -36.9680 161 -37.2898 162 -37.3501 163 -37.4342 164 -37.5883 165 -37.4490 166 -38.2955 167 -38.1256 168 -37.2551 169 -37.7297 170 -37.4221 171 -37.4480 172 -37.6346 173 -37.7359 174 -38.0404 175 -37.8771 176 -38.1770 177 -38.2682 178 -37.2816 179 -37.6861 180 -37.3835 181 -37.2133 182 -37.8862 183 -38.1168 184 -38.1908 185 -37.7522 186 -38.3356 187 -38.3723 188 -37.7113 189 -37.7539 190 -37.6089 191 -37.8215 192 -36.8979 193 -37.0522 194 -37.3491 195 -37.5850 196 -39.8595 197 -36.8297 E-fermi : -0.4018 XC(G=0): -7.3478 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9900 2.00000 2 -22.6710 2.00000 3 -22.6573 2.00000 4 -22.6282 2.00000 5 -22.6253 2.00000 6 -22.5783 2.00000 7 -22.5572 2.00000 8 -22.5353 2.00000 9 -22.4657 2.00000 10 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0.001730 -0.003494 12.11394 5.04328 7.33824 -0.003286 -0.010787 0.008507 9.35743 10.57884 4.66660 -0.008948 0.000618 0.006019 3.80863 11.09867 6.71663 -0.001000 0.003195 -0.005101 12.24450 4.87075 12.12152 -0.006166 -0.007357 -0.000952 12.60511 8.98522 10.07659 -0.003866 -0.010617 -0.000388 3.10765 6.24109 2.44061 0.003409 0.006796 0.012350 3.33126 10.48969 0.59873 0.005325 0.004384 0.009277 12.31366 11.46975 12.64009 0.006048 0.005924 -0.000771 7.79856 1.04827 10.17987 -0.001889 0.005722 0.005127 4.82193 3.82859 7.98855 -0.012723 0.002103 -0.014880 9.80503 5.74259 13.27419 0.002897 0.004467 0.000442 6.53476 8.42680 11.40106 -0.003000 -0.000508 -0.010165 10.98282 2.77886 2.61304 -0.000973 -0.000844 0.004980 12.00411 11.28946 5.04677 -0.003648 -0.002165 -0.001038 1.50686 1.26559 4.57953 0.006797 0.000933 -0.005882 10.41099 13.32168 10.30669 -0.001061 -0.002093 -0.001588 2.26031 3.71009 11.02076 0.023262 -0.001204 0.012929 1.23190 1.00663 10.84512 0.007512 0.004074 0.002955 4.74469 4.42730 5.11196 -0.010125 -0.009798 0.002757 8.21667 7.44246 4.88661 0.005393 -0.001070 -0.000287 2.04855 8.09542 9.14780 -0.021007 -0.002311 0.005026 5.95291 10.60036 9.39095 0.000564 -0.005553 -0.009960 6.23498 1.43866 3.14725 0.006831 0.000191 0.004376 10.58995 5.66381 9.01119 -0.003270 0.010916 0.002697 13.11504 4.91041 5.21211 0.001349 0.000739 -0.000628 8.82015 10.87669 6.93365 -0.006304 0.004168 0.005240 10.29350 9.69054 2.71560 -0.001749 0.000392 -0.002082 1.35514 9.91272 11.91662 0.003385 -0.007978 0.004495 1.04775 5.26561 0.47106 0.001757 0.010477 0.002121 5.24920 10.35704 2.40855 -0.004842 -0.000162 0.000037 5.41168 11.61789 4.54270 0.005980 0.002441 -0.004613 2.23366 9.21631 6.18974 0.006370 0.006604 -0.003504 2.08419 7.94277 4.05811 0.004734 0.015204 0.006513 6.52159 11.56750 6.70092 0.003195 0.003769 0.002969 7.54593 0.08727 7.71118 -0.000922 0.000154 0.004787 3.63610 1.72906 8.50046 0.003758 -0.009365 -0.002776 2.60563 13.15486 7.49548 0.011074 0.001623 -0.000164 5.40744 6.19820 9.69299 0.005707 -0.000570 -0.005107 8.97505 3.29897 11.85583 -0.005592 0.009199 0.002038 10.33708 7.69296 0.77489 -0.004651 0.004810 -0.007106 12.08313 9.42543 0.84569 0.002258 0.004907 0.000224 10.20078 11.48535 11.03933 0.009733 -0.002214 0.000708 8.45784 9.74400 10.93411 0.011433 -0.004416 0.000409 1.24212 11.84268 0.09972 -0.000821 -0.004638 0.001137 1.80771 12.53542 2.41877 -0.000131 -0.004594 -0.002595 11.14203 13.06927 3.24985 0.003923 -0.001428 -0.010433 10.57834 12.27830 0.97730 0.007068 0.000568 0.002537 1.48136 1.82885 7.61038 -0.000138 -0.007048 -0.000255 10.98602 12.22781 7.70553 0.009461 0.006017 0.000034 9.86842 1.11298 11.93571 0.005743 0.005690 0.006860 9.21685 1.89132 0.70606 0.000259 0.004857 -0.002313 13.33903 2.68270 1.64954 -0.004067 0.001151 -0.001564 0.47783 1.85528 12.89286 -0.001034 0.002138 0.005862 9.01053 4.07040 1.18300 -0.001045 -0.000811 -0.005353 7.09506 5.24241 2.22730 -0.004143 0.001361 0.011052 8.54073 4.13875 6.12677 -0.002625 0.002551 -0.015559 10.44208 2.90957 5.07154 -0.000751 0.002267 -0.011735 7.29085 9.10348 7.22478 -0.005511 -0.005851 -0.002495 3.17350 6.15167 7.15913 -0.001771 0.006783 0.004129 1.13809 10.13743 9.28558 -0.001562 0.009288 -0.005296 13.50715 12.13006 9.93303 -0.004811 -0.000401 -0.003990 3.59694 0.33029 11.53743 -0.002292 -0.002170 -0.001492 4.77084 11.68688 11.02938 -0.003462 -0.003631 -0.006979 13.30241 3.36646 11.21627 -0.002688 0.003411 0.007047 11.57982 3.42704 9.42523 -0.004556 0.002856 -0.000852 1.17615 5.01182 6.92063 0.001101 -0.004729 0.003088 2.91444 4.39865 8.57218 -0.001128 -0.004708 -0.001424 11.88007 7.29215 3.71830 -0.006052 -0.001100 0.008366 9.78658 8.42073 8.21701 -0.003432 0.002831 -0.001494 7.83794 10.64380 2.44912 0.004460 0.002073 0.010487 6.40927 12.53475 1.73133 -0.000810 0.002852 0.002200 7.89472 1.43308 5.00297 -0.000900 0.002596 0.000998 9.33615 13.00458 5.72972 -0.001101 -0.005444 -0.001056 4.03566 2.70091 3.04184 0.005417 0.000605 0.009307 2.85906 3.44707 0.96775 0.001934 0.000701 0.004851 5.90607 1.54278 12.05000 -0.006590 -0.002867 0.006231 7.10128 0.86655 0.62094 -0.003491 -0.001993 -0.000555 11.34541 6.63312 10.34923 0.004066 -0.004144 0.001886 3.78085 2.87081 12.20310 -0.001709 -0.001685 0.011183 ----------------------------------------------------------------------------------- total drift: -0.026739 -0.027933 0.054186 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6119479220 eV energy without entropy= -1428.6606058725 energy(sigma->0) = -1428.62816724 d Force = 0.4082774E-03[ 0.203E-03, 0.613E-03] d Energy = 0.4498188E-03-0.415E-04 d Force =-0.2353485E+01[-0.235E+01,-0.235E+01] d Ewald =-0.2353485E+01-0.359E-08 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000450 1 .order -0.000408 -0.000613 -0.000203 (g-gl).g = 0.172E-02 g.g = 0.180E-02 gl.gl = 0.192E-02 g(Force) = 0.180E-02 g(Stress)= 0.000E+00 ortho =-0.215E-04 gamma = 0.89678 trial = 0.34411 opt step = 0.43995 (harmonic = 0.51436) maximal distance =0.00152022 next E = -1428.611977 (d E = -0.00048) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 1) --------------------------------------- eigenvalue-minimisations : 900 total energy-change (2. order) :-0.3835799E-04 (-0.1103810E-02) number of electron 691.9999990 magnetization augmentation part 29.5046456 magnetization free energy = -0.142861198550E+04 energy without entropy= -0.142866064021E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 2) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) :-0.2141661E-04 (-0.2502169E-04) number of electron 691.9999990 magnetization augmentation part 29.5045143 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9595 0.9595 free energy = -0.142861200692E+04 energy without entropy= -0.142866063697E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 3) --------------------------------------- eigenvalue-minimisations : 532 total energy-change (2. order) : 0.1033433E-05 (-0.4959666E-06) number of electron 691.9999990 magnetization augmentation part 29.5045143 magnetization free energy = -0.142861200589E+04 energy without entropy= -0.142866063401E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.3067 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 -57.4327 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 -54.1413 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 -55.4242 94 -55.4504 95 -55.4324 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 -54.0600 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 -75.9911 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 -37.4209 160 -36.9679 161 -37.2897 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 -37.4212 171 -37.4476 172 -37.6355 173 -37.7356 174 -38.0405 175 -37.8776 176 -38.1777 177 -38.2691 178 -37.2827 179 -37.6861 180 -37.3833 181 -37.2133 182 -37.8853 183 -38.1160 184 -38.1892 185 -37.7519 186 -38.3357 187 -38.3726 188 -37.7111 189 -37.7539 190 -37.6090 191 -37.8213 192 -36.8975 193 -37.0521 194 -37.3489 195 -37.5845 196 -39.8592 197 -36.8293 E-fermi : -0.4016 XC(G=0): -7.3478 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9896 2.00000 2 -22.6719 2.00000 3 -22.6569 2.00000 4 -22.6287 2.00000 5 -22.6253 2.00000 6 -22.5785 2.00000 7 -22.5573 2.00000 8 -22.5352 2.00000 9 -22.4652 2.00000 10 -22.4448 2.00000 11 -22.4048 2.00000 12 -22.3963 2.00000 13 -22.3565 2.00000 14 -22.2869 2.00000 15 -22.2269 2.00000 16 -22.1058 2.00000 17 -22.0890 2.00000 18 -21.9812 2.00000 19 -21.9337 2.00000 20 -21.8950 2.00000 21 -21.8881 2.00000 22 -21.8716 2.00000 23 -21.7977 2.00000 24 -21.7431 2.00000 25 -21.5054 2.00000 26 -20.2771 2.00000 27 -19.9529 2.00000 28 -19.8898 2.00000 29 -19.8726 2.00000 30 -19.7715 2.00000 31 -19.7320 2.00000 32 -19.7296 2.00000 33 -19.6982 2.00000 34 -19.6528 2.00000 35 -19.3869 2.00000 36 -18.1637 2.00000 37 -18.1034 2.00000 38 -17.9730 2.00000 39 -17.9329 2.00000 40 -17.7540 2.00000 41 -17.2823 2.00000 42 -17.1348 2.00000 43 -17.1167 2.00000 44 -16.9769 2.00000 45 -16.9048 2.00000 46 -16.8463 2.00000 47 -16.7691 2.00000 48 -16.6913 2.00000 49 -16.5933 2.00000 50 -16.4067 2.00000 51 -16.0226 2.00000 52 -15.9563 2.00000 53 -15.8631 2.00000 54 -15.7548 2.00000 55 -15.6239 2.00000 56 -15.3630 2.00000 57 -15.2738 2.00000 58 -15.2524 2.00000 59 -15.0689 2.00000 60 -15.0107 2.00000 61 -14.9907 2.00000 62 -14.7830 2.00000 63 -14.7526 2.00000 64 -14.7246 2.00000 65 -14.4244 2.00000 66 -14.3362 2.00000 67 -14.2953 2.00000 68 -14.2218 2.00000 69 -14.1991 2.00000 70 -14.1770 2.00000 71 -14.0877 2.00000 72 -14.0327 2.00000 73 -13.9913 2.00000 74 -13.9751 2.00000 75 -13.9294 2.00000 76 -13.8715 2.00000 77 -13.7160 2.00000 78 -13.6495 2.00000 79 -13.4943 2.00000 80 -13.3882 2.00000 81 -13.0446 2.00000 82 -12.9226 2.00000 83 -12.8848 2.00000 84 -12.7846 2.00000 85 -12.6643 2.00000 86 -12.5665 2.00000 87 -12.5493 2.00000 88 -12.5060 2.00000 89 -12.4495 2.00000 90 -12.2896 2.00000 91 -12.1718 2.00000 92 -12.0011 2.00000 93 -11.9676 2.00000 94 -11.7418 2.00000 95 -11.7023 2.00000 96 -11.6226 2.00000 97 -11.4624 2.00000 98 -11.4508 2.00000 99 -11.3247 2.00000 100 -11.2108 2.00000 101 -11.1700 2.00000 102 -11.0742 2.00000 103 -11.0424 2.00000 104 -10.9961 2.00000 105 -10.9756 2.00000 106 -10.8991 2.00000 107 -10.8379 2.00000 108 -10.6892 2.00000 109 -10.6514 2.00000 110 -10.5726 2.00000 111 -10.5482 2.00000 112 -10.5316 2.00000 113 -10.4230 2.00000 114 -10.3782 2.00000 115 -10.3367 2.00000 116 -10.2704 2.00000 117 -10.2668 2.00000 118 -10.2032 2.00000 119 -10.1861 2.00000 120 -10.1053 2.00000 121 -10.0565 2.00000 122 -10.0052 2.00000 123 -9.9216 2.00000 124 -9.8016 2.00000 125 -9.7143 2.00000 126 -9.5728 2.00000 127 -9.4745 2.00000 128 -9.4213 2.00000 129 -9.3307 2.00000 130 -9.2205 2.00000 131 -9.1770 2.00000 132 -9.1179 2.00000 133 -9.0967 2.00000 134 -9.0437 2.00000 135 -8.9515 2.00000 136 -8.8615 2.00000 137 -8.8182 2.00000 138 -8.8034 2.00000 139 -8.7893 2.00000 140 -8.7077 2.00000 141 -8.6975 2.00000 142 -8.4683 2.00000 143 -8.4053 2.00000 144 -8.3486 2.00000 145 -8.2837 2.00000 146 -8.1399 2.00000 147 -8.1055 2.00000 148 -8.0796 2.00000 149 -8.0109 2.00000 150 -7.9035 2.00000 151 -7.8617 2.00000 152 -7.8428 2.00000 153 -7.7985 2.00000 154 -7.7859 2.00000 155 -7.7110 2.00000 156 -7.6692 2.00000 157 -7.6245 2.00000 158 -7.5722 2.00000 159 -7.5250 2.00000 160 -7.4236 2.00000 161 -7.3895 2.00000 162 -7.3435 2.00000 163 -7.2964 2.00000 164 -7.2149 2.00000 165 -7.1950 2.00000 166 -7.1589 2.00000 167 -7.1392 2.00000 168 -7.1226 2.00000 169 -7.1155 2.00000 170 -7.0997 2.00000 171 -7.0549 2.00000 172 -7.0326 2.00000 173 -7.0234 2.00000 174 -7.0031 2.00000 175 -6.9623 2.00000 176 -6.9356 2.00000 177 -6.9131 2.00000 178 -6.8899 2.00000 179 -6.8549 2.00000 180 -6.8231 2.00000 181 -6.8124 2.00000 182 -6.7962 2.00000 183 -6.7485 2.00000 184 -6.7411 2.00000 185 -6.6911 2.00000 186 -6.6847 2.00000 187 -6.6600 2.00000 188 -6.6369 2.00000 189 -6.5890 2.00000 190 -6.5723 2.00000 191 -6.5247 2.00000 192 -6.4778 2.00000 193 -6.4592 2.00000 194 -6.4393 2.00000 195 -6.3981 2.00000 196 -6.3801 2.00000 197 -6.3773 2.00000 198 -6.3547 2.00000 199 -6.3350 2.00000 200 -6.2931 2.00000 201 -6.2700 2.00000 202 -6.2278 2.00000 203 -6.1965 2.00000 204 -6.1826 2.00000 205 -6.1453 2.00000 206 -6.1264 2.00000 207 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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 -3744.17764 109.70254 -2965.88077 -201.12475 2267.65431 1116.28665 Hartree 6035.47758 9686.42042 6537.25231 -321.31286 1159.83599 204.66071 E(xc) -2772.21161 -2774.28452 -2772.03908 0.97815 5.80302 4.88598 Local -10919.62163-18519.64972-12260.80499 549.01013 -3356.10491 -1241.64693 n-local -1259.92317 -1258.40941 -1257.57231 -8.15618 0.01313 -5.20569 augment 137.09803 139.36908 140.84749 -0.36556 2.27357 0.26500 Kinetic 11607.05843 11703.62612 11662.56396 -16.84560 -81.21581 -74.95036 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.4856189 -17.4111029 -19.8190002 2.1833334 -1.7407082 4.2953632 in kB -13.3603958 -11.3552452 -12.9256377 1.4239354 -1.1352623 2.8013678 external 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.4530985E-04 (-0.4327711E-02) number of electron 691.9999990 magnetization augmentation part 29.5049637 magnetization free energy = -0.142861196161E+04 energy without entropy= -0.142866055435E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 2) --------------------------------------- eigenvalue-minimisations : 1036 total energy-change (2. order) :-0.7748173E-04 (-0.9417297E-04) number of electron 691.9999990 magnetization augmentation part 29.5047846 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9706 0.9706 free energy = -0.142861203909E+04 energy without entropy= -0.142866061754E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 3) --------------------------------------- eigenvalue-minimisations : 708 total energy-change (2. order) : 0.4448673E-05 (-0.2084344E-05) number of electron 691.9999990 magnetization augmentation part 29.5047846 magnetization free energy = -0.142861203464E+04 energy without entropy= -0.142866060506E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 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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 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 -3743.67846 110.13205 -2965.49871 -201.01503 2267.80373 1116.55155 Hartree 6036.15085 9686.94106 6537.35599 -321.15226 1159.83110 204.61182 E(xc) -2772.22359 -2774.29625 -2772.04866 0.97787 5.80351 4.88704 Local -10920.85538-18520.59270-12261.20252 548.72341 -3356.21344 -1241.80433 n-local -1259.93510 -1258.42102 -1257.58805 -8.15731 0.01106 -5.21516 augment 137.09835 139.36748 140.84385 -0.36504 2.27335 0.26569 Kinetic 11607.18104 11703.70548 11662.59043 -16.82721 -81.21321 -74.94578 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.4479049 -17.3495351 -19.7332941 2.1844279 -1.7038994 4.3508348 in kB -13.3357994 -11.3150917 -12.8697415 1.4246492 -1.1112562 2.8375455 external PRESSURE = -12.5068775 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 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----------------------------------------------------------------------------------------------- 0.891E+01 0.477E+01 0.608E+02 -.803E-12 -.860E-12 0.114E-11 -.892E+01 -.481E+01 -.607E+02 -.193E-02 0.144E-02 0.395E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.66999 5.99191 11.87538 0.001302 0.004651 -0.002245 0.29978 6.68882 12.47192 -0.005118 -0.008029 -0.002486 0.38761 7.96297 11.89303 0.001815 -0.005067 -0.001278 12.84595 8.07914 10.86272 -0.007109 0.005318 -0.011618 1.31308 8.90532 12.32586 0.000581 -0.003520 -0.002152 2.12712 8.48776 13.37218 -0.001337 -0.004063 -0.003301 2.05270 7.20455 0.46213 0.001529 0.004280 0.000707 1.14280 6.25279 0.01797 -0.000871 -0.001221 0.000699 2.90627 7.17294 1.67699 0.003143 0.003172 0.003631 3.02388 9.31673 0.74068 0.008649 0.003076 0.011126 3.67299 9.06813 3.10753 0.002161 0.000634 -0.004043 4.61104 10.08916 3.24813 -0.001164 -0.000701 0.003572 4.69973 10.80052 4.44624 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-0.005232 -0.006840 -0.011010 9.31145 8.56428 12.55090 0.006751 -0.000408 0.001287 10.31530 8.50287 0.05320 0.003543 0.000653 0.000314 11.30793 9.47309 0.08264 0.004766 0.001050 0.008532 11.28041 10.52867 12.64600 0.007585 0.004319 -0.009371 10.24442 10.63584 11.71828 -0.005874 -0.005441 -0.004505 9.26128 9.65257 11.66440 0.006498 -0.004427 -0.006320 12.64216 11.96796 0.42391 0.011482 0.004156 -0.006987 0.44492 12.10034 0.79700 -0.013938 0.000038 0.011298 0.76525 12.49967 2.10088 -0.018557 -0.002297 -0.005766 13.27313 12.79954 2.99383 0.009990 0.006422 0.028205 11.93846 12.77581 2.56577 0.000443 0.004620 0.005822 11.61810 12.34698 1.29431 -0.012320 -0.008793 -0.018016 12.61885 12.31971 5.28833 -0.005817 -0.000453 0.013690 12.67626 13.03214 6.57038 -0.000852 -0.000333 0.001500 0.19494 0.47857 6.50623 -0.001784 -0.008929 0.002279 0.67590 0.53095 5.08096 0.004450 -0.001923 -0.002284 0.61698 1.16703 7.64129 -0.008777 -0.010930 -0.003216 13.38631 0.96234 8.79125 -0.007708 -0.001696 -0.012104 12.22083 0.20071 8.76598 -0.005665 -0.000472 -0.002029 11.85216 12.89185 7.67550 0.009607 0.006534 0.004584 11.52313 0.31005 10.05937 -0.017124 -0.003270 0.004405 0.04834 1.49051 10.20520 -0.030358 -0.014627 0.000862 11.98476 1.47624 12.21880 -0.010605 -0.005464 -0.011634 10.63343 1.48828 12.61348 0.006172 0.005890 0.020257 10.26512 1.93361 0.41182 -0.009434 -0.002077 -0.008736 11.23419 2.40060 1.30162 0.003234 -0.005418 -0.015860 12.58115 2.36572 0.93083 -0.009308 0.002623 0.005488 12.95735 1.89573 13.14623 -0.008198 -0.007892 -0.008923 9.83243 3.39004 3.06127 -0.001670 0.000535 0.002452 8.88096 4.03218 2.26104 -0.001299 -0.003651 0.013596 7.81219 4.71048 2.85420 -0.007311 0.008907 -0.009213 7.68226 4.75280 4.24101 0.013149 -0.002506 0.003451 8.62941 4.09319 5.03830 -0.003392 0.006546 -0.001982 9.69244 3.41170 4.45760 -0.010017 0.006945 0.003323 5.44340 5.37528 5.40428 -0.003216 0.024167 0.013996 5.16348 6.51639 6.35272 0.009774 0.008300 -0.000492 6.27258 7.37110 6.34716 0.000602 0.001153 0.006001 7.22015 6.88219 5.32251 0.029978 0.018085 -0.016390 6.41637 8.45256 7.21445 -0.001856 -0.010558 -0.013292 5.34420 8.66122 8.07039 -0.013503 -0.009068 0.002395 4.19059 7.87521 8.02700 -0.006790 -0.005400 -0.004643 4.06788 6.77052 7.17943 0.005648 0.001838 0.001075 3.18591 8.49869 8.93611 -0.010025 0.000220 0.004514 5.14186 9.76036 9.04589 0.001038 0.003056 -0.001640 3.07551 10.79119 10.01089 0.002908 -0.018792 -0.005590 1.71089 10.94180 9.73970 0.008962 -0.001257 0.008308 1.03846 12.10909 10.09206 -0.014805 0.003137 0.000141 1.73815 13.19071 10.63459 0.007524 0.004555 0.004697 3.06949 12.99792 11.02058 -0.015102 -0.001899 -0.003806 3.73095 11.80295 10.73542 -0.008465 -0.012404 -0.004309 1.49584 3.64160 10.05238 -0.028085 -0.008276 -0.071869 0.09452 3.06555 10.20634 0.024126 0.008841 0.004224 12.63619 3.59402 9.21993 -0.006615 0.010131 -0.029859 13.03293 4.31009 8.14119 -0.002639 -0.010107 0.013939 0.90427 4.53238 7.86186 0.007747 0.004845 -0.009074 1.86163 4.18534 8.75248 -0.000025 -0.003973 -0.011096 11.14169 5.87395 7.93208 -0.000728 -0.003388 0.003846 10.92747 6.99827 7.01527 0.001997 0.003197 -0.002626 11.57316 6.71522 5.80264 -0.002898 -0.000404 -0.002479 12.36574 5.47352 5.99071 0.001050 -0.008323 -0.012800 11.44405 7.53979 4.68707 -0.003710 0.003635 0.001814 10.68110 8.68379 4.90133 0.001119 -0.003445 0.004149 10.15672 9.01355 6.15321 0.002016 0.003179 -0.000466 10.23789 8.17761 7.25496 0.000570 0.002029 0.000187 9.37841 10.26105 6.02920 -0.010943 0.005716 0.000539 10.14866 9.66959 3.92309 0.008243 -0.009494 0.012760 8.65853 11.69586 4.14710 0.000173 -0.008839 0.006367 7.86088 11.58192 3.00380 0.003784 -0.005573 0.004434 7.06434 12.65156 2.59348 0.001389 0.000211 -0.001399 7.06628 0.36859 3.33923 0.003115 0.005829 0.003879 7.90781 0.49602 4.45021 0.001916 -0.009788 -0.006974 8.70388 12.90744 4.84943 -0.000236 0.003921 0.001175 5.61256 1.72584 1.94502 -0.001013 0.002610 0.011148 4.42324 2.45283 2.05272 0.006725 -0.001201 0.005064 3.77857 2.86465 0.88922 0.007401 -0.002350 -0.005121 4.30173 2.54588 13.10290 -0.007442 0.002838 -0.011941 5.48763 1.81622 13.01932 -0.010273 0.004189 -0.006458 6.16248 1.41315 0.70008 0.015501 -0.011019 -0.000642 12.13051 6.88478 10.95879 -0.000027 0.000876 0.003505 3.40777 8.49132 1.83392 -0.000556 -0.000831 0.011134 6.21401 2.15057 8.83814 0.005754 -0.011561 0.003183 8.45044 7.44451 12.35804 -0.001773 0.000069 -0.006975 13.45343 13.01398 4.39334 0.002561 0.001594 -0.006715 12.34678 1.05406 10.90448 0.018858 0.005702 -0.011612 6.75594 5.62945 4.89977 0.002472 0.003410 0.004475 3.78272 9.66749 9.47607 0.013530 0.005803 -0.004590 12.11389 5.04336 7.33814 0.003330 -0.014333 0.011478 9.35721 10.57871 4.66689 -0.012945 0.006540 0.000939 3.80862 11.09894 6.71636 0.002844 0.010083 -0.004941 12.24485 4.87059 12.12208 -0.006868 -0.010087 0.000370 12.60581 8.98509 10.07665 -0.002027 -0.017166 0.003275 3.10722 6.24137 2.44098 0.002454 0.005687 0.016051 3.33092 10.48973 0.59869 0.004426 0.005188 0.009065 12.31383 11.46962 12.64000 0.002472 0.004643 0.005983 7.79841 1.04850 10.18012 -0.002241 0.003524 0.006189 4.82170 3.82871 7.98905 -0.020133 0.006409 -0.019437 9.80534 5.74265 13.27421 0.000372 0.003708 -0.003509 6.53575 8.42709 11.40060 -0.004968 0.006307 -0.014585 10.98267 2.77911 2.61283 -0.008291 0.002887 0.007156 12.00370 11.28973 5.04676 -0.006231 -0.003945 -0.004360 1.50702 1.26529 4.57930 0.009972 0.003486 -0.005708 10.41078 13.32183 10.30658 0.011005 0.002256 -0.007023 2.26060 3.70956 11.01966 0.054468 -0.003145 0.054731 1.23153 1.00637 10.84539 0.009878 -0.001119 0.001145 4.74534 4.42731 5.11181 -0.018022 -0.022093 -0.000591 8.21705 7.44243 4.88697 -0.009996 -0.008521 0.010660 2.04835 8.09511 9.14774 -0.022390 -0.004401 0.003035 5.95229 10.60033 9.39059 0.003984 -0.000107 -0.009650 6.23526 1.43857 3.14718 0.007016 0.000614 0.002495 10.59078 5.66431 9.01153 -0.002075 0.012840 0.004841 13.11487 4.91055 5.21184 -0.000954 0.002790 0.001904 8.81959 10.87658 6.93371 -0.006142 0.000939 0.003945 10.29354 9.69082 2.71576 -0.002830 0.002326 -0.005028 1.35515 9.91254 11.91664 0.003945 -0.007887 0.004996 1.04778 5.26559 0.47150 0.001697 0.010117 0.002819 5.24886 10.35688 2.40821 -0.006295 -0.001474 0.001377 5.41220 11.61782 4.54239 0.002457 -0.001351 -0.005983 2.23380 9.21658 6.18989 0.008264 0.008656 -0.004662 2.08388 7.94312 4.05814 0.005973 0.017594 0.008893 6.52147 11.56773 6.70098 0.003471 0.004647 0.003979 7.54606 0.08720 7.71168 -0.001246 0.000761 0.005190 3.63647 1.72914 8.50073 0.002356 -0.010399 -0.003362 2.60544 13.15524 7.49550 0.018653 0.001831 0.000213 5.40800 6.19869 9.69284 0.002099 0.001489 -0.007552 8.97487 3.29899 11.85614 -0.002895 0.006915 0.003558 10.33669 7.69297 0.77450 -0.004089 0.004548 -0.006022 12.08306 9.42525 0.84597 0.001911 0.005406 -0.000799 10.20129 11.48528 11.03916 0.011451 -0.001180 0.000061 8.45829 9.74397 10.93343 0.013287 -0.003981 0.001021 1.24179 11.84223 0.09952 -0.001662 -0.003942 0.002107 1.80773 12.53523 2.41850 0.003606 -0.004664 -0.000878 11.14214 13.06946 3.24963 0.006107 -0.001883 -0.010579 10.57797 12.27829 0.97709 0.018905 0.002393 0.007859 1.48161 1.82835 7.61030 0.005548 -0.002451 0.000392 10.98606 12.22790 7.70561 0.006941 0.003826 0.000589 9.86876 1.11285 11.93560 0.005059 0.004793 0.003764 9.21619 1.89134 0.70578 0.014704 0.005003 -0.007570 13.33844 2.68283 1.64999 -0.006847 -0.000273 -0.004750 0.47796 1.85520 12.89344 -0.003009 0.002993 0.007280 9.01011 4.07053 1.18304 -0.001148 0.000177 -0.012724 7.09465 5.24260 2.22735 -0.001506 -0.000274 0.014578 8.54050 4.13882 6.12654 -0.001227 0.002269 -0.012230 10.44207 2.90978 5.07154 0.002210 0.000397 -0.011248 7.29055 9.10360 7.22473 -0.001404 -0.002968 -0.002057 3.17358 6.15146 7.15876 -0.006898 0.004403 0.005004 1.13835 10.13737 9.28525 -0.004832 0.004128 -0.008533 13.50671 12.12966 9.93246 0.001107 -0.001883 -0.003265 3.59620 0.33023 11.53726 -0.002958 -0.002543 -0.001903 4.77082 11.68708 11.02921 -0.006444 -0.003228 -0.007699 13.30265 3.36645 11.21625 -0.001224 0.000232 0.001532 11.57963 3.42705 9.42545 0.001555 0.003286 -0.000851 1.17583 5.01190 6.92049 -0.000990 -0.009766 0.011575 2.91482 4.39827 8.57151 -0.006614 -0.004738 -0.000511 11.87961 7.29222 3.71829 -0.004599 -0.001998 0.005100 9.78638 8.42065 8.21712 -0.003985 0.003458 0.000201 7.83790 10.64373 2.44950 0.004695 0.000953 0.010136 6.40939 12.53461 1.73132 -0.001359 0.002437 0.001675 7.89476 1.43309 5.00281 -0.001329 0.005164 0.002682 9.33610 13.00461 5.73001 -0.001855 -0.005820 -0.002236 4.03650 2.70075 3.04211 0.006123 0.000216 0.007722 2.85938 3.44733 0.96844 0.002759 -0.000321 0.004829 5.90581 1.54264 12.05011 -0.007018 -0.003117 0.006339 7.10147 0.86625 0.62078 -0.009826 0.001579 -0.000399 11.34580 6.63287 10.34935 0.001172 -0.004770 -0.000014 3.78066 2.87055 12.20366 -0.001263 -0.002141 0.011495 ----------------------------------------------------------------------------------- total drift: -0.018927 -0.029094 0.044912 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6120346422 eV energy without entropy= -1428.6606050619 energy(sigma->0) = -1428.62822478 d Force = 0.2962205E-04[-0.288E-04, 0.880E-04] d Energy = 0.2875664E-04 0.865E-06 d Force =-0.1310743E+01[-0.131E+01,-0.131E+01] d Ewald =-0.1310743E+01 0.751E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1544419E-03 (-0.9902019E-02) number of electron 691.9999990 magnetization augmentation part 29.5051105 magnetization free energy = -0.142861219353E+04 energy without entropy= -0.142866071618E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 2) --------------------------------------- eigenvalue-minimisations : 996 total energy-change (2. order) :-0.1732410E-03 (-0.2119552E-03) number of electron 691.9999990 magnetization augmentation part 29.5048680 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9524 0.9524 free energy = -0.142861236677E+04 energy without entropy= -0.142866088178E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 3) --------------------------------------- eigenvalue-minimisations : 996 total energy-change (2. order) : 0.9500669E-05 (-0.5240490E-05) number of electron 691.9999990 magnetization augmentation part 29.5048680 magnetization free energy = -0.142861235727E+04 energy without entropy= -0.142866087155E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2412 3 -55.2582 4 -57.1754 5 -55.1035 6 -55.3067 7 -55.3235 8 -55.2090 9 -57.2448 10 -57.2647 11 -55.3606 12 -54.4449 13 -54.3261 14 -55.8762 15 -54.3802 16 -54.4951 17 -55.6910 18 -54.2722 19 -54.3690 20 -55.4158 21 -54.4205 22 -54.2622 23 -57.4327 24 -55.5437 25 -55.5403 26 -57.4769 27 -55.4444 28 -55.5503 29 -55.5150 30 -55.3645 31 -57.4090 32 -57.4563 33 -55.3312 34 -54.1330 35 -54.0848 36 -55.4447 37 -53.8973 38 -54.1586 39 -55.5891 40 -54.1582 41 -54.3241 42 -55.2711 43 -54.2833 44 -54.1412 45 -57.3156 46 -55.3441 47 -55.4261 48 -57.3126 49 -55.2959 50 -55.4987 51 -55.2668 52 -55.2131 53 -56.9534 54 -57.5114 55 -55.3882 56 -54.2187 57 -54.3092 58 -55.7181 59 -54.1942 60 -54.2895 61 -56.0002 62 -54.4032 63 -54.5804 64 -55.4264 65 -54.6846 66 -54.5287 67 -57.2360 68 -55.4078 69 -55.4067 70 -57.2956 71 -55.2475 72 -55.3527 73 -55.3988 74 -55.3296 75 -57.3379 76 -57.1863 77 -55.3305 78 -54.1886 79 -54.2423 80 -55.7682 81 -54.1538 82 -54.2065 83 -56.4593 84 -55.0436 85 -55.0395 86 -56.0547 87 -55.1924 88 -54.6341 89 -57.8765 90 -55.6089 91 -55.6154 92 -57.7274 93 -55.4235 94 -55.4500 95 -55.4322 96 -55.4107 97 -57.3560 98 -57.3015 99 -55.4600 100 -54.5558 101 -54.4421 102 -55.8737 103 -54.3250 104 -54.5334 105 -55.4742 106 -53.8016 107 -53.8633 108 -53.6695 109 -53.9948 110 -54.0599 111 -70.2783 112 -70.6202 113 -70.9178 114 -70.8776 115 -70.6984 116 -70.5730 117 -70.6119 118 -70.7054 119 -71.1968 120 -70.8047 121 -77.2656 122 -75.8471 123 -75.8197 124 -75.9470 125 -76.0028 126 -76.8694 127 -76.1042 128 -76.1963 129 -76.1496 130 -76.1583 131 -77.3162 132 -76.0927 133 -75.9478 134 -75.5346 135 -75.7633 136 -77.2024 137 -75.8644 138 -76.0290 139 -76.0222 140 -75.8925 141 -77.1372 142 -76.6950 143 -76.4489 144 -76.0701 145 -75.9902 146 -37.9643 147 -38.1149 148 -37.6269 149 -37.6372 150 -37.7583 151 -37.7684 152 -37.4919 153 -37.5129 154 -37.7521 155 -37.6548 156 -38.4163 157 -38.2245 158 -37.2916 159 -37.4223 160 -36.9684 161 -37.2900 162 -37.3467 163 -37.4340 164 -37.5874 165 -37.4460 166 -38.2977 167 -38.1268 168 -37.2535 169 -37.7238 170 -37.4184 171 -37.4459 172 -37.6370 173 -37.7361 174 -38.0418 175 -37.8794 176 -38.1802 177 -38.2716 178 -37.2855 179 -37.6866 180 -37.3811 181 -37.2126 182 -37.8819 183 -38.1135 184 -38.1858 185 -37.7509 186 -38.3369 187 -38.3739 188 -37.7118 189 -37.7545 190 -37.6080 191 -37.8214 192 -36.8955 193 -37.0511 194 -37.3491 195 -37.5846 196 -39.8583 197 -36.8300 E-fermi : -0.4013 XC(G=0): -7.3477 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies 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-0.006658 13.45351 13.01396 4.39333 0.001219 0.000050 -0.007479 12.34690 1.05416 10.90433 0.012128 0.002744 -0.007962 6.75596 5.62992 4.89977 0.004784 -0.002206 0.005797 3.78242 9.66735 9.47583 0.010427 0.004299 -0.005516 12.11387 5.04329 7.33816 0.005636 -0.011858 0.008639 9.35687 10.57865 4.66719 -0.009898 0.003620 -0.001956 3.80864 11.09929 6.71606 0.005642 0.012822 -0.002865 12.24512 4.87032 12.12262 -0.005052 -0.002163 -0.003380 12.60646 8.98479 10.07674 -0.006732 -0.009941 -0.004390 3.10682 6.24171 2.44151 0.002925 0.006008 0.014176 3.33064 10.48981 0.59873 0.004588 0.003739 0.009249 12.31401 11.46954 12.63997 -0.000892 0.002731 0.007585 7.79823 1.04876 10.18042 0.001182 -0.002047 0.008051 4.82128 3.82888 7.98934 -0.009351 0.003474 -0.010699 9.80565 5.74276 13.27419 0.005266 -0.000223 -0.000380 6.53667 8.42744 11.40000 -0.007347 0.005607 -0.015446 10.98244 2.77938 2.61270 -0.012046 0.002679 0.004031 12.00324 11.28994 5.04671 -0.004233 -0.001841 -0.005073 1.50729 1.26503 4.57901 0.007960 0.002928 -0.001806 10.41068 13.32199 10.30640 0.008590 0.000729 -0.006248 2.26145 3.70902 11.01917 0.026057 -0.005978 0.022266 1.23128 1.00610 10.84567 0.008637 -0.003365 -0.002894 4.74578 4.42710 5.11166 -0.009045 -0.006177 0.005587 8.21731 7.44232 4.88743 0.000993 -0.000080 0.007248 2.04791 8.09476 9.14771 -0.012388 -0.000547 0.000115 5.95173 10.60031 9.39014 0.011189 0.006504 -0.007049 6.23561 1.43848 3.14713 0.005995 0.002323 0.002281 10.59157 5.66492 9.01191 -0.005228 0.011433 0.006612 13.11470 4.91073 5.21160 0.002789 -0.000044 -0.001336 8.81900 10.87648 6.93382 -0.003575 -0.001432 0.003005 10.29355 9.69111 2.71586 -0.004664 0.001932 0.003872 1.35521 9.91229 11.91672 0.004428 -0.005760 0.004202 1.04783 5.26567 0.47195 0.001467 0.006616 0.004547 5.24846 10.35670 2.40789 -0.006917 -0.002402 0.002539 5.41272 11.61774 4.54203 -0.000987 -0.004604 -0.006559 2.23401 9.21693 6.18998 0.007223 0.009429 -0.002910 2.08365 7.94364 4.05827 0.002582 0.014150 0.009580 6.52138 11.56800 6.70107 0.001778 0.007875 0.005704 7.54618 0.08715 7.71222 -0.004992 0.000889 0.004941 3.63685 1.72912 8.50096 -0.001610 -0.007090 -0.001536 2.60544 13.15562 7.49552 0.015787 0.000655 0.000290 5.40857 6.19919 9.69262 0.001488 0.001187 -0.007867 8.97466 3.29907 11.85647 -0.000781 0.004879 0.004551 10.33628 7.69303 0.77406 -0.003145 0.002547 -0.003060 12.08301 9.42514 0.84624 0.003394 0.005571 0.000370 10.20190 11.48520 11.03900 0.011817 -0.000548 -0.000900 8.45887 9.74390 10.93278 0.012392 -0.003510 -0.000409 1.24145 11.84176 0.09934 -0.005733 -0.001900 0.006494 1.80777 12.53499 2.41822 0.000702 -0.005079 -0.002028 11.14231 13.06963 3.24930 0.004279 -0.000842 -0.007262 10.57781 12.27829 0.97696 0.018961 0.002976 0.008615 1.48190 1.82785 7.61023 0.006889 -0.001289 0.000795 10.98617 12.22802 7.70570 0.005327 0.002308 0.000965 9.86913 1.11278 11.93553 0.006098 0.005225 0.003508 9.21570 1.89142 0.70543 0.021771 0.004615 -0.011237 13.33779 2.68295 1.65037 -0.008437 -0.001075 -0.006490 0.47806 1.85517 12.89409 -0.005340 0.003475 0.007642 9.00969 4.07066 1.18296 -0.001677 0.000321 -0.011146 7.09423 5.24278 2.22754 -0.003029 0.001218 0.013417 8.54027 4.13891 6.12619 -0.000325 0.002300 -0.005712 10.44208 2.91000 5.07142 0.003748 -0.000710 -0.010462 7.29025 9.10369 7.22467 0.001440 -0.001252 -0.002054 3.17359 6.15130 7.15846 -0.008874 0.003187 0.005129 1.13856 10.13736 9.28484 -0.006023 0.000993 -0.010122 13.50629 12.12925 9.93187 0.002142 -0.003171 -0.003113 3.59545 0.33015 11.53708 -0.004497 -0.004491 -0.003481 4.77072 11.68725 11.02896 -0.009415 -0.002707 -0.008205 13.30288 3.36645 11.21626 0.002523 -0.001762 -0.004464 11.57945 3.42710 9.42566 0.007260 0.003899 -0.002057 1.17550 5.01187 6.92047 -0.001503 -0.010500 0.012529 2.91512 4.39786 8.57086 -0.008923 -0.004181 0.000396 11.87911 7.29226 3.71833 -0.002856 -0.002651 0.000984 9.78615 8.42061 8.21723 -0.004069 0.003781 0.001364 7.83790 10.64367 2.44998 0.004788 -0.002539 0.008111 6.40949 12.53450 1.73133 -0.001912 0.001761 0.000758 7.89479 1.43316 5.00268 -0.001452 0.002702 0.001380 9.33603 13.00458 5.73028 -0.001905 -0.005231 -0.002208 4.03737 2.70059 3.04246 0.006737 -0.000060 0.005077 2.85971 3.44758 0.96916 0.005024 -0.002276 0.004303 5.90548 1.54248 12.05029 -0.006671 -0.003654 0.003297 7.10156 0.86598 0.62063 -0.008099 0.000561 -0.001273 11.34619 6.63258 10.34947 -0.000733 -0.005381 -0.001100 3.78047 2.87027 12.20432 -0.004708 -0.000106 0.004757 ----------------------------------------------------------------------------------- total drift: -0.021319 -0.027765 0.050266 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6123572731 eV energy without entropy= -1428.6608715500 energy(sigma->0) = -1428.62852870 d Force = 0.3169424E-03[ 0.221E-03, 0.413E-03] d Energy = 0.3226309E-03-0.569E-05 d Force =-0.1720068E+01[-0.172E+01,-0.172E+01] d Ewald =-0.1720068E+01-0.200E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000323 1 .order -0.000317 -0.000413 -0.000221 (g-gl).g = 0.236E-02 g.g = 0.213E-02 gl.gl = 0.180E-02 g(Force) = 0.213E-02 g(Stress)= 0.000E+00 ortho =-0.150E-03 gamma = 1.30692 trial = 0.21360 opt step = 0.45872 (harmonic = 0.45872) maximal distance =0.00196166 next E = -1428.612478 (d E = -0.00044) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.7881726E-04 (-0.1301612E-01) number of electron 691.9999989 magnetization augmentation part 29.5051081 magnetization free energy = -0.142861228796E+04 energy without entropy= -0.142866075350E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 2) --------------------------------------- eigenvalue-minimisations : 996 total energy-change (2. order) :-0.2207649E-03 (-0.2747078E-03) number of electron 691.9999989 magnetization augmentation part 29.5049115 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9773 0.9773 free energy = -0.142861250872E+04 energy without entropy= -0.142866097183E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 3) --------------------------------------- eigenvalue-minimisations : 1044 total energy-change (2. order) : 0.1195890E-04 (-0.7310509E-05) number of electron 691.9999989 magnetization augmentation part 29.5049956 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4936 0.9869 2.0004 free energy = -0.142861249676E+04 energy without entropy= -0.142866096168E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 4) --------------------------------------- eigenvalue-minimisations : 812 total energy-change (2. order) :-0.1448636E-05 (-0.3188741E-05) number of electron 691.9999989 magnetization augmentation part 29.5049956 magnetization free energy = -0.142861249821E+04 energy without entropy= -0.142866093284E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -54.4445 13 -54.3261 14 -55.8760 15 -54.3800 16 -54.4947 17 -55.6907 18 -54.2722 19 -54.3690 20 -55.4158 21 -54.4198 22 -54.2618 23 -57.4329 24 -55.5437 25 -55.5404 26 -57.4774 27 -55.4444 28 -55.5504 29 -55.5151 30 -55.3642 31 -57.4091 32 -57.4557 33 -55.3308 34 -54.1326 35 -54.0848 36 -55.4445 37 -53.8971 38 -54.1583 39 -55.5878 40 -54.1572 41 -54.3235 42 -55.2707 43 -54.2827 44 -54.1406 45 -57.3158 46 -55.3444 47 -55.4264 48 -57.3133 49 -55.2959 50 -55.4986 51 -55.2667 52 -55.2132 53 -56.9542 54 -57.5109 55 -55.3878 56 -54.2180 57 -54.3088 58 -55.7170 59 -54.1934 60 -54.2891 61 -55.9998 62 -54.4031 63 -54.5798 64 -55.4259 65 -54.6842 66 -54.5285 67 -57.2355 68 -55.4080 69 -55.4066 70 -57.2956 71 -55.2475 72 -55.3530 73 -55.3991 74 -55.3295 75 -57.3385 76 -57.1864 77 -55.3303 78 -54.1877 79 -54.2420 80 -55.7677 81 -54.1539 82 -54.2071 83 -56.4589 84 -55.0455 85 -55.0402 86 -56.0548 87 -55.1924 88 -54.6338 89 -57.8765 90 -55.6091 91 -55.6157 92 -57.7282 93 -55.4236 94 -55.4503 95 -55.4325 96 -55.4105 97 -57.3557 98 -57.3020 99 -55.4592 100 -54.5552 101 -54.4416 102 -55.8728 103 -54.3243 104 -54.5329 105 -55.4729 106 -53.8006 107 -53.8627 108 -53.6684 109 -53.9941 110 -54.0588 111 -70.2784 112 -70.6203 113 -70.9181 114 -70.8771 115 -70.6987 116 -70.5729 117 -70.6114 118 -70.7056 119 -71.1966 120 -70.8049 121 -77.2673 122 -75.8457 123 -75.8219 124 -75.9460 125 -76.0026 126 -76.8686 127 -76.1057 128 -76.1954 129 -76.1498 130 -76.1587 131 -77.3170 132 -76.0927 133 -75.9480 134 -75.5358 135 -75.7581 136 -77.2031 137 -75.8620 138 -76.0307 139 -76.0209 140 -75.8944 141 -77.1372 142 -76.6964 143 -76.4504 144 -76.0690 145 -75.9904 146 -37.9652 147 -38.1151 148 -37.6263 149 -37.6361 150 -37.7593 151 -37.7697 152 -37.4912 153 -37.5115 154 -37.7522 155 -37.6563 156 -38.4171 157 -38.2259 158 -37.2928 159 -37.4232 160 -36.9692 161 -37.2905 162 -37.3446 163 -37.4328 164 -37.5875 165 -37.4458 166 -38.2985 167 -38.1281 168 -37.2528 169 -37.7216 170 -37.4172 171 -37.4445 172 -37.6368 173 -37.7361 174 -38.0432 175 -37.8808 176 -38.1824 177 -38.2724 178 -37.2858 179 -37.6859 180 -37.3809 181 -37.2129 182 -37.8807 183 -38.1129 184 -38.1855 185 -37.7503 186 -38.3386 187 -38.3744 188 -37.7126 189 -37.7549 190 -37.6067 191 -37.8210 192 -36.8938 193 -37.0503 194 -37.3495 195 -37.5846 196 -39.8582 197 -36.8313 E-fermi : -0.4010 XC(G=0): -7.3476 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9901 2.00000 2 -22.6758 2.00000 3 -22.6579 2.00000 4 -22.6282 2.00000 5 -22.6249 2.00000 6 -22.5802 2.00000 7 -22.5593 2.00000 8 -22.5338 2.00000 9 -22.4676 2.00000 10 -22.4437 2.00000 11 -22.4071 2.00000 12 -22.3971 2.00000 13 -22.3570 2.00000 14 -22.2848 2.00000 15 -22.2262 2.00000 16 -22.1064 2.00000 17 -22.0912 2.00000 18 -21.9783 2.00000 19 -21.9335 2.00000 20 -21.8945 2.00000 21 -21.8899 2.00000 22 -21.8680 2.00000 23 -21.7973 2.00000 24 -21.7440 2.00000 25 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174 -7.0041 2.00000 175 -6.9628 2.00000 176 -6.9360 2.00000 177 -6.9137 2.00000 178 -6.8904 2.00000 179 -6.8554 2.00000 180 -6.8238 2.00000 181 -6.8130 2.00000 182 -6.7965 2.00000 183 -6.7484 2.00000 184 -6.7416 2.00000 185 -6.6915 2.00000 186 -6.6851 2.00000 187 -6.6596 2.00000 188 -6.6366 2.00000 189 -6.5892 2.00000 190 -6.5730 2.00000 191 -6.5251 2.00000 192 -6.4776 2.00000 193 -6.4597 2.00000 194 -6.4394 2.00000 195 -6.3985 2.00000 196 -6.3800 2.00000 197 -6.3773 2.00000 198 -6.3550 2.00000 199 -6.3356 2.00000 200 -6.2934 2.00000 201 -6.2699 2.00000 202 -6.2272 2.00000 203 -6.1968 2.00000 204 -6.1819 2.00000 205 -6.1458 2.00000 206 -6.1265 2.00000 207 -6.1055 2.00000 208 -6.0989 2.00000 209 -6.0520 2.00000 210 -6.0276 2.00000 211 -6.0056 2.00000 212 -5.9929 2.00000 213 -5.9519 2.00000 214 -5.9440 2.00000 215 -5.9197 2.00000 216 -5.9068 2.00000 217 -5.8906 2.00000 218 -5.8690 2.00000 219 -5.8526 2.00000 220 -5.8266 2.00000 221 -5.8000 2.00000 222 -5.7692 2.00000 223 -5.7564 2.00000 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----------------------------------------------------------------------------------- total drift: -0.025797 -0.031498 0.055093 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6124982111 eV energy without entropy= -1428.6609328426 energy(sigma->0) = -1428.62864309 d Force = 0.1100949E-03[-0.331E-04, 0.253E-03] d Energy = 0.1409380E-03-0.308E-04 d Force =-0.1973522E+01[-0.197E+01,-0.197E+01] d Ewald =-0.1973523E+01 0.282E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.2448483E-03 (-0.7515015E-02) number of electron 691.9999989 magnetization augmentation part 29.5054978 magnetization free energy = -0.142861274161E+04 energy without entropy= -0.142866119753E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 2) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) :-0.1401750E-03 (-0.1738692E-03) number of electron 691.9999989 magnetization augmentation part 29.5055654 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9033 0.9033 free energy = -0.142861288179E+04 energy without entropy= -0.142866137137E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 3) --------------------------------------- eigenvalue-minimisations : 924 total energy-change (2. order) : 0.9493415E-05 (-0.4341049E-05) number of electron 691.9999989 magnetization augmentation part 29.5055654 magnetization free energy = -0.142861287229E+04 energy without entropy= -0.142866136695E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -57.2445 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 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0.027 -0.312 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 0.045 0.035 0.027 0.131 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3740.42485 111.32703 -2964.70665 -199.75805 2268.09851 1116.50347 Hartree 6039.42690 9688.62149 6537.51244 -320.24355 1159.82630 204.30974 E(xc) -2772.27272 -2774.34664 -2772.09169 0.97841 5.80459 4.88899 Local -10927.45922-18523.44802-12261.99019 546.58571 -3356.43890 -1241.49762 n-local -1259.98807 -1258.47303 -1257.65869 -8.15958 0.00699 -5.21055 augment 137.09579 139.35567 140.82994 -0.36472 2.27027 0.26709 Kinetic 11607.57466 11704.07412 11662.80785 -16.83740 -81.15900 -74.89964 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.2331421 -17.0749991 -19.4826041 2.2008075 -1.5912398 4.3614813 in kB -13.1957344 -11.1360436 -12.7062455 1.4353317 -1.0377814 2.8444890 external PRESSURE = -12.3460079 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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----------------------------------------------------------------------------------- 12.67042 5.99144 11.87651 -0.000924 -0.002644 -0.000952 0.30014 6.68836 12.47289 -0.004443 -0.006981 -0.003389 0.38809 7.96234 11.89371 -0.002164 -0.005837 -0.004546 12.84659 8.07844 10.86318 0.002600 -0.002617 -0.000316 1.31345 8.90481 12.32616 -0.002725 -0.008019 -0.003904 2.12724 8.48743 13.37245 0.005994 0.002526 0.000485 2.05281 7.20454 0.46276 0.002350 -0.000157 0.001987 1.14301 6.25261 0.01912 -0.003151 0.004639 -0.005627 2.90575 7.17344 1.67781 0.002259 -0.001665 0.006573 3.02356 9.31689 0.74100 0.005321 0.000511 0.006927 3.67183 9.06848 3.10753 0.009596 0.006387 0.003876 4.61031 10.08899 3.24771 0.007652 0.008258 0.005303 4.70021 10.80078 4.44559 -0.001220 0.002511 0.002296 3.84479 10.47149 5.49530 -0.002317 0.002708 0.001187 2.91232 9.43415 5.36381 -0.003995 0.000758 -0.007618 2.82609 8.73365 4.17438 0.002437 0.003981 -0.005340 4.49061 12.27430 7.01556 -0.000526 -0.000141 0.007311 5.87920 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10.24571 10.63536 11.71732 0.001314 -0.000692 -0.000278 9.26267 9.65237 11.66266 0.004889 -0.008109 -0.000025 12.64186 11.96732 0.42400 -0.001027 0.010224 -0.008405 0.44415 12.09961 0.79711 0.004705 -0.004745 0.001217 0.76497 12.49889 2.10054 0.000676 0.001633 0.008686 13.27357 12.79915 2.99411 -0.007038 0.006498 0.007767 11.93885 12.77581 2.56547 0.000112 -0.000712 -0.007373 11.61754 12.34682 1.29389 0.012694 -0.004162 0.001919 12.61846 12.31984 5.28827 -0.004548 -0.005168 0.009643 12.67675 13.03159 6.57060 0.001960 0.001196 -0.004184 0.19580 0.47745 6.50648 -0.000040 -0.004625 -0.009728 0.67671 0.53061 5.08096 0.004790 -0.007742 -0.010095 0.61772 1.16579 7.64138 -0.000221 0.000114 -0.003639 13.38668 0.96207 8.79096 -0.008947 -0.009060 0.000694 12.22147 0.20026 8.76616 -0.014427 0.003778 -0.002395 11.85293 12.89163 7.67590 0.000774 -0.001650 -0.003929 11.52295 0.31005 10.05925 0.005987 0.006090 -0.001924 0.04808 1.48971 10.20487 -0.013518 0.011346 0.009862 11.98529 1.47666 12.21860 -0.003407 -0.004557 -0.006373 10.63420 1.48857 12.61338 -0.012376 0.000164 0.003069 10.26406 1.93398 0.41085 0.002448 0.004585 0.003952 11.23280 2.40151 1.30073 0.000549 -0.006216 0.003710 12.57974 2.36621 0.93120 0.002083 -0.001080 -0.009742 12.95719 1.89594 13.14683 -0.005413 -0.005880 -0.006554 9.83155 3.39056 3.06101 -0.001212 0.004640 0.003335 8.87977 4.03284 2.26113 0.001776 -0.005472 -0.003251 7.81116 4.71136 2.85435 0.004041 -0.001809 -0.001230 7.68216 4.75347 4.24129 0.001600 0.008313 -0.011814 8.62933 4.09368 5.03784 -0.005614 0.007178 0.001062 9.69229 3.41229 4.45734 -0.009656 0.003773 0.000385 5.44376 5.37575 5.40457 -0.001152 0.002917 -0.000584 5.16374 6.51612 6.35293 0.003047 0.008821 0.000567 6.27260 7.37099 6.34796 0.011682 -0.002437 -0.009549 7.22109 6.88284 5.32359 -0.004339 -0.005182 -0.012977 6.41582 8.45252 7.21431 -0.008241 0.000944 0.001670 5.34305 8.66112 8.06963 -0.008945 -0.009633 0.001704 4.18978 7.87477 8.02619 -0.016806 0.002475 0.004831 4.06777 6.77002 7.17892 -0.000285 -0.000406 0.001431 3.18445 8.49814 8.93535 -0.001109 -0.002309 0.006855 5.14055 9.76014 9.04475 0.004064 0.007063 0.001752 3.07528 10.79079 10.01012 0.002051 -0.012306 -0.001801 1.71097 10.94157 9.73877 -0.010597 -0.000733 0.005112 1.03706 12.10820 10.09092 0.001961 0.006457 0.003923 1.73669 13.18994 10.63381 0.002450 -0.000880 0.006599 3.06771 12.99731 11.01972 0.007029 -0.007477 0.001880 3.73029 11.80278 10.73462 -0.006504 -0.009271 -0.001004 1.49669 3.64020 10.05002 0.022787 -0.000169 0.014834 0.09533 3.06521 10.20585 0.007327 0.009015 0.003144 12.63589 3.59374 9.21968 0.001479 -0.005558 -0.002575 13.03289 4.30933 8.14136 -0.000368 0.008602 -0.010870 0.90415 4.53175 7.86145 0.001793 0.001983 -0.002937 1.86230 4.18477 8.75113 -0.004263 -0.011111 -0.015266 11.14287 5.87487 7.93252 -0.000606 -0.009127 0.004428 10.92772 6.99885 7.01545 0.004716 -0.005322 0.001724 11.57271 6.71556 5.80258 0.002223 -0.006392 0.003007 12.36562 5.47374 5.99028 -0.004481 -0.009753 -0.000991 11.44302 7.54003 4.68706 -0.000513 -0.001171 0.006554 10.68025 8.68381 4.90167 -0.003148 0.002006 0.003945 10.15568 9.01329 6.15355 -0.000403 0.010892 0.003132 10.23743 8.17774 7.25541 0.002838 -0.000668 -0.002184 9.37696 10.26069 6.02983 -0.005809 0.003908 -0.004224 10.14808 9.66964 3.92360 0.004453 -0.001843 0.008597 8.65840 11.69578 4.14797 -0.004679 -0.002034 0.002478 7.86103 11.58173 3.00460 0.000046 0.000420 0.003578 7.06457 12.65116 2.59356 0.004109 0.003500 0.001497 7.06680 0.36833 3.33915 0.003920 -0.002403 0.001834 7.90798 0.49571 4.45020 0.005861 0.004692 0.003186 8.70394 12.90752 4.85001 0.000194 -0.003198 0.000528 5.61350 1.72506 1.94509 0.002677 0.003595 0.004387 4.42469 2.45236 2.05332 -0.001078 0.003670 0.007561 3.77925 2.86449 0.89037 0.002800 0.000976 0.003873 4.30130 2.54521 13.10392 -0.000954 0.001044 0.001071 5.48699 1.81560 13.01971 0.000756 -0.004825 0.003017 6.16304 1.41219 0.69991 -0.006034 0.001376 0.000030 12.13087 6.88437 10.95988 -0.001900 -0.003186 0.003938 3.40706 8.49160 1.83439 0.000039 0.003329 0.005788 6.21402 2.15138 8.83897 -0.003173 0.000819 0.001350 8.45156 7.44443 12.35717 0.004368 0.004808 -0.006871 13.45366 13.01390 4.39322 -0.001542 -0.001302 0.007631 12.34719 1.05436 10.90400 -0.004746 -0.002884 -0.000314 6.75609 5.63072 4.89986 0.007727 -0.010890 0.005566 3.78194 9.66709 9.47529 0.001747 -0.002141 -0.006891 12.11395 5.04305 7.33828 0.000658 0.000768 -0.001602 9.35612 10.57855 4.66768 -0.002970 -0.004163 -0.001283 3.80878 11.10019 6.71545 0.003501 0.008910 -0.001318 12.24561 4.86989 12.12357 -0.004212 0.003485 -0.006583 12.60756 8.98419 10.07676 -0.009447 -0.010635 -0.004920 3.10610 6.24244 2.44267 0.002966 0.002397 0.014516 3.33015 10.49000 0.59894 0.005072 0.003637 0.009549 12.31431 11.46939 12.64000 -0.003597 0.000214 0.002701 7.79795 1.04916 10.18113 0.000112 0.002574 0.007880 4.82051 3.82921 7.98991 -0.001218 0.001806 -0.004195 9.80641 5.74287 13.27422 0.001015 -0.000653 -0.004622 6.53831 8.42816 11.39865 -0.001957 -0.006066 -0.014461 10.98176 2.77993 2.61243 -0.012535 0.000013 -0.003934 12.00234 11.29037 5.04654 -0.000533 0.003833 -0.003931 1.50788 1.26457 4.57850 0.002426 -0.001245 0.005841 10.41057 13.32228 10.30598 0.001613 -0.001810 -0.001855 2.26298 3.70784 11.01793 0.000734 -0.009996 -0.013439 1.23087 1.00550 10.84611 0.001379 -0.004037 -0.008759 4.74669 4.42689 5.11154 -0.012259 -0.005819 0.006857 8.21805 7.44225 4.88833 0.009985 0.008464 0.005732 2.04705 8.09413 9.14762 -0.005909 0.003304 -0.001362 5.95088 10.60040 9.38922 0.004978 0.000775 -0.010082 6.23634 1.43835 3.14707 0.006294 0.003128 0.002751 10.59299 5.66624 9.01274 -0.004090 0.010493 0.002619 13.11446 4.91101 5.21106 -0.001145 0.002088 0.002659 8.81782 10.87627 6.93408 -0.004300 -0.001211 0.007086 10.29348 9.69170 2.71629 -0.003918 0.000731 0.001534 1.35539 9.91176 11.91691 0.004659 0.000056 0.001093 1.04795 5.26586 0.47291 0.001002 0.001069 0.007210 5.24760 10.35633 2.40732 -0.003559 -0.001569 0.000670 5.41369 11.61748 4.54124 -0.003183 -0.005182 -0.005993 2.23451 9.21775 6.19015 0.003095 0.009392 0.001097 2.08317 7.94478 4.05864 -0.006075 0.004792 0.009303 6.52121 11.56867 6.70135 0.002377 0.008591 0.006363 7.54629 0.08705 7.71333 -0.007977 0.001452 0.004711 3.63750 1.72903 8.50141 -0.010312 0.001392 0.003238 2.60561 13.15636 7.49556 0.006463 -0.001303 0.000339 5.40968 6.20016 9.69208 0.003684 -0.001077 -0.005716 8.97429 3.29927 11.85720 0.000125 0.002442 0.004283 10.33544 7.69314 0.77320 -0.000485 -0.001198 0.003179 12.08298 9.42498 0.84679 0.002713 0.006076 -0.000416 10.20325 11.48505 11.03865 0.010735 0.000710 -0.003710 8.46013 9.74374 10.93149 0.009230 -0.003331 -0.003804 1.24065 11.84086 0.09915 -0.004486 -0.000928 0.007643 1.80783 12.53447 2.41764 -0.002423 -0.005617 -0.002852 11.14266 13.06995 3.24863 -0.002379 0.001824 0.000309 10.57773 12.27836 0.97684 0.008209 0.002796 0.005918 1.48257 1.82688 7.61011 0.004635 -0.002416 0.002103 10.98642 12.22826 7.70588 0.006269 0.001922 0.000386 9.86995 1.11271 11.93545 0.002175 0.003814 -0.000564 9.21513 1.89163 0.70455 0.013626 0.003749 -0.010764 13.33640 2.68315 1.65101 -0.005312 0.000249 -0.003859 0.47814 1.85514 12.89545 -0.003627 0.003451 0.005296 9.00884 4.07092 1.18268 -0.003210 -0.000178 0.001596 7.09335 5.24318 2.22807 -0.006439 0.004613 0.008700 8.53982 4.13912 6.12554 0.001055 0.002627 0.004974 10.44218 2.91039 5.07106 0.000113 0.001327 -0.011990 7.28973 9.10386 7.22452 -0.000752 -0.001882 -0.000664 3.17346 6.15102 7.15794 -0.006682 0.002723 0.003983 1.13885 10.13728 9.28389 -0.007452 -0.001202 -0.010693 13.50550 12.12841 9.93069 -0.000205 -0.004155 -0.003003 3.59391 0.32990 11.53666 -0.003467 -0.004152 -0.003403 4.77037 11.68756 11.02837 -0.011321 -0.002187 -0.007991 13.30340 3.36640 11.21611 0.008067 -0.002038 -0.009047 11.57929 3.42724 9.42601 0.006630 0.003426 -0.002228 1.17484 5.01168 6.92060 0.002437 -0.003013 -0.002380 2.91555 4.39702 8.56961 -0.009295 -0.002633 0.000225 11.87813 7.29230 3.71836 -0.001743 -0.002417 -0.002181 9.78563 8.42059 8.21748 -0.002612 0.003057 0.001155 7.83797 10.64347 2.45098 0.004379 -0.007104 0.004819 6.40966 12.53430 1.73134 -0.000450 0.000957 0.002117 7.89481 1.43328 5.00243 -0.001064 -0.001560 -0.000469 9.33588 13.00446 5.73077 -0.001223 -0.003703 -0.001083 4.03917 2.70029 3.04316 0.004043 0.001867 0.007508 2.86047 3.44800 0.97060 0.006718 -0.004163 0.002911 5.90475 1.54210 12.05062 -0.005261 -0.005055 -0.003727 7.10166 0.86545 0.62030 0.000008 -0.004120 -0.003532 11.34692 6.63194 10.34967 -0.000705 -0.004750 -0.000494 3.77997 2.86977 12.20557 -0.010947 0.003805 -0.007670 ----------------------------------------------------------------------------------- total drift: -0.028507 -0.036707 0.045656 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6128722924 eV energy without entropy= -1428.6613669474 energy(sigma->0) = -1428.62903718 d Force = 0.3574760E-03[ 0.247E-03, 0.468E-03] d Energy = 0.3740812E-03-0.166E-04 d Force =-0.1547060E+01[-0.155E+01,-0.155E+01] d Ewald =-0.1547060E+01-0.988E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000374 1 .order -0.000357 -0.000468 -0.000247 (g-gl).g = 0.138E-02 g.g = 0.187E-02 gl.gl = 0.213E-02 g(Force) = 0.187E-02 g(Stress)= 0.000E+00 ortho =-0.135E-03 gamma = 0.64824 trial = 0.26263 opt step = 0.55462 (harmonic = 0.55462) maximal distance =0.00166936 next E = -1428.612993 (d E = -0.00049) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.4181795E-04 (-0.9150335E-02) number of electron 691.9999989 magnetization augmentation part 29.5060102 magnetization free energy = -0.142861283997E+04 energy without entropy= -0.142866135145E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 2) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) :-0.1545817E-03 (-0.2010752E-03) number of electron 691.9999989 magnetization augmentation part 29.5061785 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9650 0.9650 free energy = -0.142861299455E+04 energy without entropy= -0.142866156645E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 3) --------------------------------------- eigenvalue-minimisations : 1036 total energy-change (2. order) : 0.1053768E-04 (-0.5826776E-05) number of electron 691.9999989 magnetization augmentation part 29.5061066 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4782 0.9981 1.9583 free energy = -0.142861298401E+04 energy without entropy= -0.142866156633E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 4) --------------------------------------- eigenvalue-minimisations : 756 total energy-change (2. order) :-0.5045586E-06 (-0.2843852E-05) number of electron 691.9999989 magnetization augmentation part 29.5061066 magnetization free energy = -0.142861298452E+04 energy without entropy= -0.142866158018E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2399 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 -55.8764 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 -57.4328 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 -54.1325 35 -54.0857 36 -55.4461 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 -55.4987 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 -54.6814 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 -54.1511 82 -54.2052 83 -56.4588 84 -55.0444 85 -55.0395 86 -56.0546 87 -55.1921 88 -54.6340 89 -57.8768 90 -55.6094 91 -55.6161 92 -57.7291 93 -55.4238 94 -55.4501 95 -55.4326 96 -55.4106 97 -57.3550 98 -57.3023 99 -55.4580 100 -54.5543 101 -54.4416 102 -55.8729 103 -54.3240 104 -54.5320 105 -55.4740 106 -53.8007 107 -53.8632 108 -53.6688 109 -53.9945 110 -54.0595 111 -70.2772 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 -75.8459 123 -75.8181 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 -76.0288 139 -76.0258 140 -75.8891 141 -77.1399 142 -76.6957 143 -76.4497 144 -76.0696 145 -75.9938 146 -37.9674 147 -38.1160 148 -37.6285 149 -37.6379 150 -37.7611 151 -37.7732 152 -37.4916 153 -37.5103 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3.33911 0.007679 -0.002187 0.005805 7.90811 0.49562 4.45024 0.002445 0.010360 0.002220 8.70395 12.90755 4.85019 0.002352 -0.008168 0.001051 5.61385 1.72483 1.94522 -0.000283 0.005757 -0.004136 4.42506 2.45228 2.05370 0.003776 0.000769 -0.007884 3.77948 2.86445 0.89066 0.002470 0.000457 0.014863 4.30111 2.54506 13.10420 0.005651 -0.001575 0.003428 5.48681 1.81538 13.01982 0.002269 -0.004941 0.007073 6.16327 1.41185 0.69981 -0.020062 0.009621 0.005237 12.13100 6.88424 10.96028 -0.006910 -0.005451 -0.000132 3.40685 8.49172 1.83464 0.000353 0.002414 -0.000053 6.21399 2.15154 8.83920 -0.001868 0.012082 0.005216 8.45194 7.44449 12.35683 0.003377 0.001745 -0.006528 13.45373 13.01386 4.39310 -0.003252 -0.001124 0.025606 12.34735 1.05444 10.90381 -0.015098 -0.005523 0.004494 6.75621 5.63102 4.89997 0.006264 -0.014894 0.003596 3.78179 9.66700 9.47499 -0.003680 -0.008512 -0.006989 12.11405 5.04287 7.33838 -0.008108 0.011390 -0.009778 9.35574 10.57850 4.66786 0.002056 -0.009272 0.002071 3.80893 11.10073 6.71517 -0.002324 -0.000409 -0.001085 12.24579 4.86974 12.12394 -0.006840 -0.002294 -0.006549 12.60795 8.98390 10.07667 -0.007149 -0.023711 0.007885 3.10581 6.24282 2.44329 0.004996 -0.004354 0.016271 3.32998 10.49009 0.59912 0.006274 0.004987 0.009013 12.31442 11.46933 12.64008 -0.001898 0.000856 -0.006385 7.79787 1.04928 10.18153 -0.006036 0.016669 0.003485 4.82020 3.82936 7.99017 -0.007387 0.005110 -0.012341 9.80687 5.74288 13.27428 -0.013619 0.004538 -0.015247 6.53898 8.42850 11.39792 0.004020 -0.020264 -0.010161 10.98130 2.78021 2.61229 -0.007000 -0.004476 -0.010076 12.00192 11.29057 5.04641 0.002250 0.006024 -0.001647 1.50820 1.26438 4.57828 -0.002401 -0.004156 0.010348 10.41056 13.32240 10.30575 -0.001780 -0.002765 0.002412 2.26360 3.70722 11.01719 0.009703 -0.007563 -0.004284 1.23074 1.00518 10.84625 -0.005298 -0.000876 -0.011305 4.74714 4.42693 5.11161 -0.033226 -0.031070 -0.001196 8.21854 7.44233 4.88875 0.000077 0.005280 0.007658 2.04665 8.09388 9.14755 -0.013408 0.002079 0.002112 5.95065 10.60054 9.38877 -0.013126 -0.018186 -0.016238 6.23672 1.43832 3.14705 0.006872 0.002797 0.004618 10.59355 5.66691 9.01318 -0.002128 0.008166 -0.005718 13.11442 4.91111 5.21078 -0.010705 0.008432 0.012597 8.81728 10.87615 6.93423 -0.006366 0.003343 0.012934 10.29339 9.69197 2.71663 -0.000404 -0.001164 -0.016802 1.35551 9.91148 11.91702 0.004301 0.003764 -0.001429 1.04801 5.26596 0.47340 0.000791 -0.000536 0.007668 5.24715 10.35612 2.40710 0.001255 0.000532 -0.003291 5.41409 11.61730 4.54082 -0.000951 -0.001400 -0.004531 2.23478 9.21821 6.19023 -0.000127 0.008218 0.003310 2.08295 7.94539 4.05890 -0.011245 -0.001346 0.008075 6.52113 11.56907 6.70154 0.005429 0.004808 0.004614 7.54626 0.08701 7.71387 -0.006057 0.001839 0.004620 3.63775 1.72896 8.50162 -0.015111 0.006707 0.006128 2.60578 13.15669 7.49559 -0.000229 -0.002172 0.000274 5.41019 6.20061 9.69176 0.006933 -0.003502 -0.002913 8.97413 3.29937 11.85758 -0.001597 0.002417 0.002501 10.33504 7.69319 0.77282 0.001272 -0.002823 0.006327 12.08301 9.42496 0.84705 -0.000140 0.006323 -0.002983 10.20396 11.48498 11.03848 0.008926 0.001420 -0.005570 8.46080 9.74364 10.93088 0.006682 -0.003610 -0.005587 1.24020 11.84045 0.09916 0.002738 -0.002511 0.002589 1.80783 12.53418 2.41735 -0.001921 -0.005641 -0.002266 11.14284 13.07011 3.24829 -0.007401 0.003359 0.004415 10.57785 12.27842 0.97686 -0.004043 0.001862 0.001813 1.48295 1.82644 7.61006 0.000039 -0.005292 0.002762 10.98657 12.22838 7.70598 0.009367 0.003433 -0.000823 9.87038 1.11273 11.93543 -0.003937 0.001411 -0.005238 9.21511 1.89175 0.70403 -0.005567 0.003044 -0.005198 13.33568 2.68323 1.65123 0.000510 0.002628 0.001215 0.47811 1.85517 12.89613 0.001478 0.002779 0.002084 9.00844 4.07104 1.18247 -0.004148 -0.000986 0.013843 7.09290 5.24339 2.22841 -0.008275 0.006521 0.004648 8.53962 4.13923 6.12526 0.001504 0.002868 0.008384 10.44227 2.91055 5.07082 -0.006147 0.005090 -0.015046 7.28953 9.10395 7.22444 -0.007053 -0.005172 0.000683 3.17331 6.15091 7.15774 -0.001621 0.004006 0.002613 1.13893 10.13723 9.28336 -0.007375 0.000235 -0.009313 13.50516 12.12798 9.93013 -0.004207 -0.003670 -0.003105 3.59316 0.32973 11.53642 -0.000049 -0.001148 -0.001246 4.77010 11.68768 11.02802 -0.009489 -0.002283 -0.007100 13.30370 3.36633 11.21594 0.009193 0.000393 -0.005957 11.57933 3.42734 9.42614 -0.001922 0.001861 -0.000898 1.17452 5.01150 6.92078 0.007583 0.006787 -0.021234 2.91566 4.39661 8.56905 -0.006069 -0.001160 -0.001085 11.87767 7.29229 3.71835 -0.002754 -0.001270 -0.000266 9.78537 8.42061 8.21762 -0.000720 0.001797 -0.000926 7.83804 10.64333 2.45149 0.003836 -0.007665 0.003678 6.40971 12.53422 1.73134 0.002064 0.000880 0.004954 7.89481 1.43333 5.00231 -0.000520 -0.003005 -0.000890 9.33579 13.00437 5.73097 -0.000327 -0.002820 0.000122 4.04005 2.70015 3.04349 -0.000055 0.004361 0.013962 2.86087 3.44815 0.97129 0.005576 -0.003842 0.001827 5.90437 1.54189 12.05077 -0.004182 -0.005813 -0.007672 7.10166 0.86520 0.62013 0.006853 -0.007999 -0.004989 11.34723 6.63159 10.34975 0.002006 -0.003247 0.001545 3.77968 2.86957 12.20611 -0.013149 0.005396 -0.012811 ----------------------------------------------------------------------------------- total drift: -0.034258 -0.038416 0.056147 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6129845164 eV energy without entropy= -1428.6615801831 energy(sigma->0) = -1428.62918307 d Force = 0.9477798E-04[-0.846E-04, 0.274E-03] d Energy = 0.1122241E-03-0.174E-04 d Force =-0.1720656E+01[-0.172E+01,-0.172E+01] d Ewald =-0.1720656E+01 0.348E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 1) --------------------------------------- eigenvalue-minimisations : 900 total energy-change (2. order) :-0.1588774E-03 (-0.6061773E-02) number of electron 691.9999989 magnetization augmentation part 29.5066518 magnetization free energy = -0.142861314289E+04 energy without entropy= -0.142866175679E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 2) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) :-0.1119698E-03 (-0.1359854E-03) number of electron 691.9999989 magnetization augmentation part 29.5068545 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9291 0.9291 free energy = -0.142861325486E+04 energy without entropy= -0.142866191734E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 3) --------------------------------------- eigenvalue-minimisations : 852 total energy-change (2. order) : 0.6892471E-05 (-0.2953731E-05) number of electron 691.9999989 magnetization augmentation part 29.5068545 magnetization free energy = -0.142861324797E+04 energy without entropy= -0.142866191022E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 6 -55.3061 7 -55.3228 8 -55.2082 9 -57.2450 10 -57.2651 11 -55.3590 12 -54.4434 13 -54.3258 14 -55.8766 15 -54.3793 16 -54.4936 17 -55.6897 18 -54.2690 19 -54.3666 20 -55.4134 21 -54.4176 22 -54.2595 23 -57.4330 24 -55.5447 25 -55.5417 26 -57.4786 27 -55.4446 28 -55.5509 29 -55.5159 30 -55.3648 31 -57.4103 32 -57.4557 33 -55.3304 34 -54.1323 35 -54.0861 36 -55.4465 37 -53.8976 38 -54.1581 39 -55.5888 40 -54.1560 41 -54.3232 42 -55.2708 43 -54.2821 44 -54.1401 45 -57.3180 46 -55.3453 47 -55.4277 48 -57.3140 49 -55.2963 50 -55.4988 51 -55.2664 52 -55.2133 53 -56.9569 54 -57.5090 55 -55.3892 56 -54.2181 57 -54.3089 58 -55.7168 59 -54.1927 60 -54.2899 61 -55.9977 62 -54.4015 63 -54.5781 64 -55.4228 65 -54.6815 66 -54.5265 67 -57.2359 68 -55.4075 69 -55.4064 70 -57.2953 71 -55.2460 72 -55.3516 73 -55.3991 74 -55.3295 75 -57.3415 76 -57.1845 77 -55.3276 78 -54.1861 79 -54.2407 80 -55.7647 81 -54.1497 82 -54.2042 83 -56.4595 84 -55.0434 85 -55.0396 86 -56.0544 87 -55.1921 88 -54.6342 89 -57.8768 90 -55.6091 91 -55.6159 92 -57.7295 93 -55.4235 94 -55.4501 95 -55.4325 96 -55.4105 97 -57.3553 98 -57.3022 99 -55.4582 100 -54.5544 101 -54.4419 102 -55.8732 103 -54.3243 104 -54.5325 105 -55.4740 106 -53.8005 107 -53.8629 108 -53.6686 109 -53.9944 110 -54.0599 111 -70.2755 112 -70.6218 113 -70.9169 114 -70.8773 115 -70.6996 116 -70.5789 117 -70.6095 118 -70.7082 119 -71.1971 120 -70.8037 121 -77.2671 122 -75.8461 123 -75.8179 124 -75.9476 125 -76.0035 126 -76.8746 127 -76.1049 128 -76.1995 129 -76.1508 130 -76.1580 131 -77.3129 132 -76.0958 133 -75.9489 134 -75.5387 135 -75.7615 136 -77.1972 137 -75.8669 138 -76.0295 139 -76.0270 140 -75.8896 141 -77.1406 142 -76.6959 143 -76.4511 144 -76.0701 145 -75.9925 146 -37.9662 147 -38.1153 148 -37.6291 149 -37.6387 150 -37.7611 151 -37.7733 152 -37.4909 153 -37.5107 154 -37.7537 155 -37.6579 156 -38.4158 157 -38.2259 158 -37.2941 159 -37.4219 160 -36.9704 161 -37.2920 162 -37.3493 163 -37.4313 164 -37.5872 165 -37.4523 166 -38.2960 167 -38.1268 168 -37.2560 169 -37.7348 170 -37.4211 171 -37.4462 172 -37.6297 173 -37.7381 174 -38.0436 175 -37.8749 176 -38.1771 177 -38.2705 178 -37.2822 179 -37.6883 180 -37.3808 181 -37.2108 182 -37.8817 183 -38.1195 184 -38.1977 185 -37.7524 186 -38.3365 187 -38.3721 188 -37.7120 189 -37.7530 190 -37.6063 191 -37.8218 192 -36.8986 193 -37.0508 194 -37.3501 195 -37.5888 196 -39.8526 197 -36.8334 E-fermi : -0.4012 XC(G=0): -7.3473 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9884 2.00000 2 -22.6722 2.00000 3 -22.6613 2.00000 4 -22.6284 2.00000 5 -22.6225 2.00000 6 -22.5782 2.00000 7 -22.5649 2.00000 8 -22.5358 2.00000 9 -22.4659 2.00000 10 -22.4450 2.00000 11 -22.4062 2.00000 12 -22.3991 2.00000 13 -22.3576 2.00000 14 -22.2955 2.00000 15 -22.2251 2.00000 16 -22.1067 2.00000 17 -22.0887 2.00000 18 -21.9815 2.00000 19 -21.9342 2.00000 20 -21.8962 2.00000 21 -21.8882 2.00000 22 -21.8726 2.00000 23 -21.8006 2.00000 24 -21.7413 2.00000 25 -21.4982 2.00000 26 -20.2743 2.00000 27 -19.9525 2.00000 28 -19.8894 2.00000 29 -19.8736 2.00000 30 -19.7741 2.00000 31 -19.7359 2.00000 32 -19.7351 2.00000 33 -19.6994 2.00000 34 -19.6554 2.00000 35 -19.3862 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SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6132479666 eV energy without entropy= -1428.6619102231 energy(sigma->0) = -1428.62946872 d Force = 0.2504624E-03[ 0.203E-03, 0.298E-03] d Energy = 0.2634502E-03-0.130E-04 d Force =-0.1694344E+01[-0.169E+01,-0.169E+01] d Ewald =-0.1694343E+01-0.327E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000263 1 .order -0.000250 -0.000298 -0.000203 (g-gl).g = 0.245E-02 g.g = 0.209E-02 gl.gl = 0.187E-02 g(Force) = 0.209E-02 g(Stress)= 0.000E+00 ortho =-0.290E-03 gamma = 1.30701 trial = 0.17389 opt step = 0.54784 (harmonic = 0.54784) maximal distance =0.00215373 next E = -1428.613453 (d E = -0.00047) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.3101726E-03 (-0.2776277E-01) number of electron 691.9999989 magnetization augmentation part 29.5079705 magnetization free energy = -0.142861294469E+04 energy without entropy= -0.142866161774E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 2) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) :-0.4859161E-03 (-0.6040926E-03) number of electron 691.9999989 magnetization augmentation part 29.5084643 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9593 0.9593 free energy = -0.142861343060E+04 energy without entropy= -0.142866219559E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 3) --------------------------------------- eigenvalue-minimisations : 1052 total energy-change (2. order) : 0.3042375E-04 (-0.1488430E-04) number of electron 691.9999989 magnetization augmentation part 29.5083398 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4821 1.0060 1.9581 free energy = -0.142861340018E+04 energy without entropy= -0.142866216430E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 4) --------------------------------------- eigenvalue-minimisations : 996 total energy-change (2. order) :-0.2280911E-05 (-0.7464816E-05) number of electron 691.9999989 magnetization augmentation part 29.5083398 magnetization free energy = -0.142861340246E+04 energy without entropy= -0.142866216998E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.1026 6 -55.3062 7 -55.3230 8 -55.2078 9 -57.2455 10 -57.2655 11 -55.3579 12 -54.4422 13 -54.3246 14 -55.8764 15 -54.3787 16 -54.4928 17 -55.6883 18 -54.2668 19 -54.3648 20 -55.4116 21 -54.4154 22 -54.2573 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 -54.1551 41 -54.3230 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 -55.2654 52 -55.2129 53 -56.9576 54 -57.5083 55 -55.3895 56 -54.2173 57 -54.3076 58 -55.7165 59 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for first ion, spin component: 1 10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011 13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015 -0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004 -0.002 -0.003 0.005 -4.291 0.002 -0.008 8.401 -0.004 -0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398 0.004 0.006 8.423 -0.008 0.004 -18.615 0.013 -0.004 0.007 0.009 -0.008 8.401 -0.004 0.013 -18.582 0.011 0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574 total augmentation occupancy for first ion, spin component: 1 9.126 -4.358 -0.452 -0.028 -0.312 -0.105 -0.003 -0.070 -4.358 2.233 0.286 0.050 0.239 0.067 0.002 0.045 -0.452 0.286 1.885 -0.201 0.248 0.204 -0.039 0.035 -0.028 0.050 -0.201 1.398 0.207 -0.039 0.119 0.027 -0.312 0.239 0.248 0.207 1.530 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 0.045 0.035 0.027 0.131 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3736.09804 113.03897 -2963.68694 -198.05279 2269.01172 1116.97261 Hartree 6043.72099 9690.83019 6537.66687 -318.81490 1159.86257 203.88223 E(xc) -2772.35849 -2774.43296 -2772.17020 0.97862 5.80705 4.89367 Local -10936.08907-18527.34836-12262.92528 543.44574 -3357.19301 -1241.41291 n-local -1260.13398 -1258.61407 -1257.81312 -8.15818 0.00227 -5.23327 augment 137.09663 139.34947 140.82449 -0.36472 2.26314 0.26331 Kinetic 11608.15953 11704.60915 11663.18081 -16.83040 -81.17900 -74.91384 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.8880541 -16.7532289 -19.1089709 2.2033710 -1.4252594 4.4518081 in kB -12.9706735 -10.9261903 -12.4625678 1.4370036 -0.9295316 2.9033987 external PRESSURE = -12.1198105 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 ----------------------------------------------------------------------------------------------- -.482E+02 -.130E+02 -.765E+02 0.517E+02 0.141E+02 0.788E+02 -.354E+01 -.113E+01 -.225E+01 -.977E-03 -.192E-02 0.168E-02 -.557E+02 0.705E+02 -.960E+02 0.563E+02 -.711E+02 0.966E+02 -.513E+00 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3.04468 -0.002936 0.006135 0.012700 2.86202 3.44843 0.97303 -0.001284 -0.000422 0.001321 5.90333 1.54123 12.05093 -0.003935 -0.006580 -0.006966 7.10185 0.86437 0.61959 -0.000922 -0.003409 -0.004738 11.34803 6.63067 10.34997 0.001929 -0.002457 0.003052 3.77860 2.86920 12.20710 -0.007614 0.002342 -0.007061 ----------------------------------------------------------------------------------- total drift: -0.024376 -0.026666 0.063233 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6134024597 eV energy without entropy= -1428.6621699797 energy(sigma->0) = -1428.62965830 d Force = 0.9117238E-04[-0.255E-03, 0.437E-03] d Energy = 0.1544931E-03-0.633E-04 d Force =-0.3643461E+01[-0.364E+01,-0.364E+01] d Ewald =-0.3643461E+01 0.446E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.4750068E-04 (-0.3748843E-02) number of electron 691.9999989 magnetization augmentation part 29.5078601 magnetization free energy = -0.142861335268E+04 energy without entropy= -0.142866213862E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 2) --------------------------------------- eigenvalue-minimisations : 988 total energy-change (2. order) :-0.6512926E-04 (-0.8276179E-04) number of electron 691.9999989 magnetization augmentation part 29.5076598 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9157 0.9157 free energy = -0.142861341781E+04 energy without entropy= -0.142866218602E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 3) --------------------------------------- eigenvalue-minimisations : 676 total energy-change (2. order) : 0.5644521E-05 (-0.1723867E-05) number of electron 691.9999989 magnetization augmentation part 29.5076598 magnetization free energy = -0.142861341216E+04 energy without entropy= -0.142866218489E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2395 3 -55.2565 4 -57.1728 5 -55.1025 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-0.005130 -0.006566 3.10536 6.24344 2.44476 0.002502 0.004085 0.008342 3.32978 10.49038 0.59962 0.004873 -0.001194 0.009904 12.31457 11.46924 12.64010 0.003106 0.005433 -0.014921 7.79759 1.04983 10.18233 0.006403 -0.004620 0.009677 4.81948 3.82972 7.99040 0.013270 -0.004946 0.005675 9.80745 5.74297 13.27410 0.008011 -0.000496 0.002762 6.54029 8.42874 11.39638 -0.013355 0.004975 -0.015847 10.98033 2.78063 2.61185 0.000827 -0.007365 -0.008522 12.00119 11.29106 5.04615 -0.006031 -0.005535 -0.002982 1.50873 1.26396 4.57808 0.003834 -0.001277 0.004299 10.41050 13.32256 10.30537 0.005862 0.001772 0.003190 2.26492 3.70593 11.01575 0.033387 -0.006581 0.016848 1.23039 1.00457 10.84627 -0.011951 0.006312 -0.009608 4.74732 4.42640 5.11170 0.006671 0.024766 0.014795 8.21943 7.44258 4.88968 -0.009815 -0.001506 0.007498 2.04563 8.09346 9.14747 0.003287 0.008951 0.000873 5.94996 10.60044 9.38762 0.011146 0.011251 -0.003997 6.23754 1.43832 3.14711 0.007830 0.001887 0.001770 10.59455 5.66832 9.01387 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10.92966 0.003645 -0.004598 -0.007745 1.23943 11.83965 0.09922 0.011068 -0.004024 -0.001161 1.80780 12.53355 2.41677 0.001214 -0.005497 0.001440 11.14302 13.07045 3.24776 -0.005812 0.001329 0.001174 10.57799 12.27856 0.97694 -0.003188 0.001384 0.002140 1.48364 1.82552 7.61003 -0.002258 -0.005930 0.003610 10.98702 12.22866 7.70614 0.000387 -0.005138 -0.002508 9.87111 1.11279 11.93531 -0.015401 -0.002483 -0.011514 9.21497 1.89205 0.70296 -0.019031 0.002811 -0.000598 13.33436 2.68343 1.65165 0.002944 0.002111 -0.001417 0.47809 1.85527 12.89743 0.000388 0.001391 -0.001731 9.00761 4.07125 1.18237 -0.003194 -0.002275 0.011465 7.09192 5.24390 2.22912 -0.005127 0.004681 0.002109 8.53929 4.13949 6.12491 0.000386 0.004210 0.013799 10.44231 2.91095 5.07008 -0.007118 0.004493 -0.011461 7.28902 9.10401 7.22430 -0.010524 -0.004021 0.004093 3.17300 6.15078 7.15744 0.001963 0.002133 -0.000013 1.13891 10.13713 9.28220 -0.006972 0.003404 -0.005961 13.50446 12.12713 9.92903 0.000691 -0.001778 -0.001091 3.59177 0.32939 11.53596 0.005477 0.000069 0.000969 4.76942 11.68786 11.02725 -0.001717 -0.004000 -0.004130 13.30443 3.36623 11.21552 0.008770 0.005793 0.001879 11.57937 3.42757 9.42637 -0.004137 -0.000321 0.000355 1.17408 5.01130 6.92068 0.009950 0.010317 -0.027307 2.91573 4.39583 8.56800 -0.001083 0.000587 -0.006507 11.87679 7.29225 3.71831 -0.004521 0.000440 0.003058 9.78486 8.42069 8.21785 0.003578 -0.001378 -0.006405 7.83825 10.64292 2.45248 0.002748 -0.005428 0.003444 6.40985 12.53409 1.73145 0.003840 0.000763 0.006484 7.89479 1.43337 5.00208 0.000630 0.001326 0.002647 9.33563 13.00414 5.73135 0.002008 -0.002322 0.003282 4.04166 2.69998 3.04438 -0.002114 0.005672 0.013175 2.86173 3.44836 0.97259 0.000491 -0.001284 0.001550 5.90359 1.54140 12.05089 -0.004022 -0.006430 -0.007047 7.10180 0.86458 0.61973 0.001029 -0.004639 -0.004807 11.34783 6.63090 10.34991 0.001975 -0.002827 0.002709 3.77887 2.86929 12.20685 -0.008952 0.003001 -0.008314 ----------------------------------------------------------------------------------- total drift: -0.026850 -0.020486 0.053897 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6134121629 eV energy without entropy= -1428.6621848934 energy(sigma->0) = -1428.62966974 d Force = 0.3398207E-04[-0.258E-04, 0.938E-04] d Energy = 0.9703144E-05 0.243E-04 d Force = 0.1341440E+01[ 0.134E+01, 0.134E+01] d Ewald = 0.1341440E+01-0.120E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.2318865E-03 (-0.4050956E-02) number of electron 691.9999989 magnetization augmentation part 29.5077328 magnetization free energy = -0.142861364969E+04 energy without entropy= -0.142866238319E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 2) --------------------------------------- eigenvalue-minimisations : 1044 total energy-change (2. order) :-0.7817463E-04 (-0.9648536E-04) number of electron 691.9999989 magnetization augmentation part 29.5077382 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8901 0.8901 free energy = -0.142861372787E+04 energy without entropy= -0.142866248364E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 3) --------------------------------------- eigenvalue-minimisations : 700 total energy-change (2. order) : 0.7207265E-05 (-0.2212068E-05) number of electron 691.9999989 magnetization augmentation part 29.5077382 magnetization free energy = -0.142861372066E+04 energy without entropy= -0.142866246018E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2397 3 -55.2564 4 -57.1726 5 -55.1021 6 -55.3057 7 -55.3226 8 -55.2078 9 -57.2452 10 -57.2651 11 -55.3582 12 -54.4429 13 -54.3252 14 -55.8762 15 -54.3786 16 -54.4932 17 -55.6886 18 -54.2675 19 -54.3655 20 -55.4124 21 -54.4165 22 -54.2581 23 -57.4330 24 -55.5439 25 -55.5410 26 -57.4782 27 -55.4440 28 -55.5501 29 -55.5152 30 -55.3644 31 -57.4103 32 -57.4555 33 -55.3297 34 -54.1321 35 -54.0863 36 -55.4461 37 -53.8973 38 -54.1579 39 -55.5879 40 -54.1553 41 -54.3233 42 -55.2713 43 -54.2821 44 -54.1398 45 -57.3184 46 -55.3449 47 -55.4273 48 -57.3141 49 -55.2964 50 -55.4988 51 -55.2660 52 -55.2132 53 -56.9571 54 -57.5091 55 -55.3894 56 -54.2174 57 -54.3082 58 -55.7171 59 -54.1924 60 -54.2900 61 -55.9986 62 -54.4024 63 -54.5787 64 -55.4228 65 -54.6819 66 -54.5270 67 -57.2367 68 -55.4073 69 -55.4055 70 -57.2963 71 -55.2453 72 -55.3509 73 -55.3987 74 -55.3293 75 -57.3408 76 -57.1837 77 -55.3261 78 -54.1848 79 -54.2396 80 -55.7634 81 -54.1484 82 -54.2030 83 -56.4588 84 -55.0449 85 -55.0413 86 -56.0548 87 -55.1917 88 -54.6328 89 -57.8776 90 -55.6086 91 -55.6155 92 -57.7302 93 -55.4234 94 -55.4498 95 -55.4321 96 -55.4102 97 -57.3554 98 -57.3026 99 -55.4579 100 -54.5545 101 -54.4422 102 -55.8732 103 -54.3243 104 -54.5328 105 -55.4738 106 -53.8006 107 -53.8628 108 -53.6689 109 -53.9944 110 -54.0604 111 -70.2741 112 -70.6218 113 -70.9174 114 -70.8780 115 -70.7009 116 -70.5787 117 -70.6106 118 -70.7071 119 -71.1987 120 -70.8045 121 -77.2664 122 -75.8445 123 -75.8181 124 -75.9475 125 -76.0029 126 -76.8740 127 -76.1062 128 -76.1979 129 -76.1517 130 -76.1589 131 -77.3151 132 -76.0963 133 -75.9488 134 -75.5386 135 -75.7606 136 -77.1960 137 -75.8663 138 -76.0314 139 -76.0253 140 -75.8906 141 -77.1403 142 -76.6972 143 -76.4524 144 -76.0697 145 -75.9921 146 -37.9639 147 -38.1144 148 -37.6288 149 -37.6385 150 -37.7606 151 -37.7724 152 -37.4892 153 -37.5107 154 -37.7514 155 -37.6555 156 -38.4162 157 -38.2270 158 -37.2941 159 -37.4225 160 -36.9697 161 -37.2920 162 -37.3473 163 -37.4316 164 -37.5860 165 -37.4495 166 -38.2957 167 -38.1309 168 -37.2564 169 -37.7316 170 -37.4184 171 -37.4453 172 -37.6349 173 -37.7377 174 -38.0443 175 -37.8785 176 -38.1779 177 -38.2710 178 -37.2805 179 -37.6848 180 -37.3790 181 -37.2117 182 -37.8829 183 -38.1160 184 -38.1931 185 -37.7517 186 -38.3366 187 -38.3705 188 -37.7122 189 -37.7544 190 -37.6078 191 -37.8226 192 -36.8963 193 -37.0519 194 -37.3495 195 -37.5858 196 -39.8516 197 -36.8307 E-fermi : -0.4018 XC(G=0): -7.3472 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9901 2.00000 2 -22.6716 2.00000 3 -22.6607 2.00000 4 -22.6276 2.00000 5 -22.6258 2.00000 6 -22.5793 2.00000 7 -22.5648 2.00000 8 -22.5359 2.00000 9 -22.4682 2.00000 10 -22.4456 2.00000 11 -22.4073 2.00000 12 -22.3988 2.00000 13 -22.3565 2.00000 14 -22.2959 2.00000 15 -22.2249 2.00000 16 -22.1065 2.00000 17 -22.0900 2.00000 18 -21.9805 2.00000 19 -21.9342 2.00000 20 -21.8954 2.00000 21 -21.8878 2.00000 22 -21.8716 2.00000 23 -21.8014 2.00000 24 -21.7414 2.00000 25 -21.4944 2.00000 26 -20.2766 2.00000 27 -19.9532 2.00000 28 -19.8911 2.00000 29 -19.8747 2.00000 30 -19.7750 2.00000 31 -19.7368 2.00000 32 -19.7350 2.00000 33 -19.7008 2.00000 34 -19.6559 2.00000 35 -19.3857 2.00000 36 -18.1638 2.00000 37 -18.1070 2.00000 38 -17.9757 2.00000 39 -17.9361 2.00000 40 -17.7563 2.00000 41 -17.2828 2.00000 42 -17.1367 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-74.93633 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.9091769 -16.7652234 -19.1554786 2.2212998 -1.4363801 4.4290019 in kB -12.9844495 -10.9340128 -12.4928994 1.4486965 -0.9367843 2.8885248 external PRESSURE = -12.1371206 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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entropy= -1428.6624601778 energy(sigma->0) = -1428.62996717 d Force = 0.3100898E-03[ 0.201E-03, 0.419E-03] d Energy = 0.3084983E-03 0.159E-05 d Force =-0.1076991E+01[-0.108E+01,-0.108E+01] d Ewald =-0.1076991E+01-0.331E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000308 1 .order -0.000310 -0.000419 -0.000201 (g-gl).g = 0.111E-02 g.g = 0.180E-02 gl.gl = 0.209E-02 g(Force) = 0.180E-02 g(Stress)= 0.000E+00 ortho = 0.187E-03 gamma = 0.53083 trial = 0.22114 opt step = 0.42483 (harmonic = 0.42483) maximal distance =0.00140988 next E = -1428.613815 (d E = -0.00040) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.2564847E-04 (-0.3344580E-02) number of electron 691.9999989 magnetization augmentation part 29.5077678 magnetization free energy = -0.142861375352E+04 energy without entropy= -0.142866244402E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 2) --------------------------------------- eigenvalue-minimisations : 1052 total energy-change (2. order) :-0.5599487E-04 (-0.7218660E-04) number of electron 691.9999989 magnetization augmentation part 29.5077903 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0085 1.0085 free energy = -0.142861380951E+04 energy without entropy= -0.142866251178E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 3) --------------------------------------- eigenvalue-minimisations : 660 total energy-change (2. order) : 0.5052767E-05 (-0.1896737E-05) number of electron 691.9999989 magnetization augmentation part 29.5077903 magnetization free energy = -0.142861380446E+04 energy without entropy= -0.142866249337E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -57.1726 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 -55.6885 18 -54.2675 19 -54.3655 20 -55.4126 21 -54.4165 22 -54.2582 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 -54.1578 39 -55.5870 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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 9.124 -4.357 -0.451 -0.029 -0.312 -0.105 -0.003 -0.070 -4.357 2.232 0.285 0.051 0.239 0.067 0.002 0.045 -0.451 0.285 1.884 -0.201 0.248 0.204 -0.039 0.035 -0.029 0.051 -0.201 1.398 0.207 -0.039 0.119 0.027 -0.312 0.239 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 0.045 0.035 0.027 0.131 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3735.74172 113.03885 -2963.31502 -197.93870 2268.55473 1117.22434 Hartree 6044.13457 9691.03705 6537.87337 -318.76465 1159.53612 203.92057 E(xc) -2772.35274 -2774.42926 -2772.16406 0.97844 5.80639 4.89465 Local -10936.88265-18527.59305-12263.50034 543.32494 -3356.42674 -1241.67482 n-local -1260.11062 -1258.58063 -1257.78516 -8.15646 0.00077 -5.22327 augment 137.09132 139.34687 140.81998 -0.36585 2.26489 0.26366 Kinetic 11608.17123 11704.62971 11663.11674 -16.84462 -81.15362 -74.96474 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.8762222 -16.7360788 -19.1401087 2.2331019 -1.4174573 4.4403960 in kB -12.9629569 -10.9150052 -12.4828754 1.4563937 -0.9244432 2.8959559 external PRESSURE = -12.1202792 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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----------------------------------------------------------------------------------- 12.67074 5.99074 11.87764 -0.006699 -0.011692 -0.000814 0.30034 6.68742 12.47372 0.000490 0.002004 -0.003844 0.38851 7.96115 11.89409 0.005825 -0.001122 -0.001395 12.84745 8.07720 10.86369 -0.005688 -0.007715 -0.003305 1.31385 8.90363 12.32632 0.005326 0.006517 -0.003123 2.12785 8.48727 13.37279 0.003278 -0.007589 0.004931 2.05311 7.20447 0.46363 0.003348 0.001758 0.002386 1.14312 6.25261 0.02014 0.004103 -0.003771 0.005936 2.90535 7.17383 1.67943 -0.001100 0.003362 0.003195 3.02357 9.31721 0.74183 -0.000758 0.000041 -0.000906 3.67143 9.06949 3.10800 -0.001796 -0.008133 -0.004855 4.60999 10.08932 3.24771 0.011031 0.007795 -0.002194 4.70059 10.80124 4.44510 0.006210 0.008028 -0.002192 3.84504 10.47286 5.49463 0.000112 0.006963 0.006168 2.91227 9.43588 5.36346 -0.002038 0.004650 0.000042 2.82546 8.73517 4.17435 -0.004981 0.002615 0.012307 4.49086 12.27571 7.01546 -0.003859 0.001656 -0.003561 5.87901 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0.007709 10.24754 10.63484 11.71632 -0.001100 0.000148 -0.012645 9.26471 9.65164 11.66077 0.007563 0.005129 -0.003645 12.64171 11.96744 0.42355 0.001939 -0.000183 -0.001111 0.44346 12.09858 0.79765 0.014939 -0.000975 -0.006559 0.76461 12.49808 2.10087 0.004927 -0.001919 0.001487 13.27350 12.79910 2.99441 0.004415 0.001532 0.008590 11.93938 12.77580 2.56480 -0.010102 0.006289 0.013839 11.61805 12.34646 1.29372 -0.009991 0.002601 -0.007753 12.61790 12.31979 5.28873 -0.001685 -0.008510 -0.005536 12.67735 13.03099 6.57064 0.001629 0.002461 0.005361 0.19704 0.47621 6.50606 -0.003373 -0.000578 0.001951 0.67784 0.52943 5.08032 0.005043 0.002715 0.006956 0.61850 1.16439 7.64109 -0.003675 0.001965 0.012733 13.38647 0.96127 8.79087 0.009886 0.011126 -0.010374 12.22116 0.20020 8.76602 -0.001217 0.005926 -0.005764 11.85363 12.89120 7.67595 0.003650 0.008197 -0.008022 11.52293 0.31035 10.05882 0.001391 0.004920 -0.001693 0.04730 1.48985 10.20496 0.009354 -0.005881 -0.006636 11.98528 1.47678 12.21822 -0.002567 -0.004259 0.001359 10.63445 1.48891 12.61326 -0.004681 -0.003104 -0.014720 10.26363 1.93477 0.40991 -0.016845 0.001356 0.006891 11.23123 2.40209 1.30030 0.012980 -0.002055 -0.003101 12.57820 2.36653 0.93063 -0.000588 0.005586 0.021705 12.95656 1.89579 13.14714 0.006424 -0.002157 -0.010151 9.83031 3.39159 3.06077 -0.003348 -0.000016 -0.007299 8.87850 4.03324 2.26067 -0.007602 0.004258 0.008959 7.81036 4.71220 2.85424 -0.003122 0.002953 -0.008710 7.68210 4.75489 4.24088 0.004142 -0.005843 0.001165 8.62874 4.09485 5.03744 0.009232 -0.003717 0.002820 9.69157 3.41310 4.45710 -0.014030 0.010362 -0.010842 5.44393 5.37597 5.40467 0.014714 0.012722 0.005605 5.16423 6.51627 6.35302 -0.011679 0.001713 0.002613 6.27342 7.37089 6.34814 -0.011833 -0.000625 -0.007387 7.22208 6.88324 5.32366 -0.020081 -0.009955 0.010593 6.41475 8.45259 7.21429 -0.010907 -0.002491 0.006102 5.34111 8.66044 8.06909 0.012318 -0.003251 -0.008452 4.18764 7.87430 8.02559 0.006793 0.001310 0.002985 4.06728 6.76947 7.17858 0.005631 -0.001141 -0.008666 3.18274 8.49731 8.93501 -0.004608 -0.000780 0.002281 5.13936 9.75993 9.04326 0.004660 0.006835 0.003090 3.07447 10.78973 10.00921 -0.006114 -0.005358 0.000387 1.71030 10.94096 9.73804 -0.018489 -0.004114 -0.004751 1.03579 12.10752 10.08999 -0.004653 -0.008527 0.000327 1.73524 13.18891 10.63348 -0.003447 -0.005313 -0.000236 3.06621 12.99585 11.01884 0.001194 0.004463 0.005436 3.72903 11.80180 10.73362 -0.006194 -0.005408 -0.001034 1.49875 3.63858 10.04794 0.018500 -0.002306 0.032482 0.09653 3.06530 10.20517 0.004897 -0.004793 -0.000611 12.63643 3.59313 9.21927 -0.011685 0.005227 -0.000740 13.03293 4.30900 8.14082 -0.005011 -0.000214 -0.000461 0.90373 4.53106 7.86086 0.007883 0.008764 -0.026306 1.86283 4.18305 8.74870 -0.003030 -0.014463 0.009770 11.14408 5.87537 7.93320 -0.008773 0.008643 -0.000404 10.92832 6.99904 7.01596 -0.003907 0.005447 -0.000546 11.57240 6.71539 5.80275 -0.002955 0.001118 0.003372 12.36496 5.47338 5.98991 0.000657 -0.000217 -0.003036 11.44191 7.54012 4.68745 -0.001070 -0.001169 0.006017 10.67919 8.68396 4.90248 0.006246 -0.001213 0.005620 10.15455 9.01376 6.15440 0.006092 -0.001815 0.000366 10.23715 8.17785 7.25586 0.003489 -0.005403 0.007186 9.37479 10.26065 6.03050 0.006591 -0.008012 0.006373 10.14759 9.66974 3.92454 -0.004861 -0.000631 0.014122 8.65782 11.69564 4.14905 0.000380 -0.004144 0.000026 7.86110 11.58148 3.00561 -0.006011 -0.002361 -0.005686 7.06512 12.65089 2.59366 0.005257 0.001745 0.006102 7.06785 0.36794 3.33937 0.001907 0.000838 -0.003973 7.90866 0.49569 4.45041 0.007587 -0.002084 0.004279 8.70404 12.90734 4.85075 -0.001300 0.000594 0.002473 5.61475 1.72453 1.94537 0.005725 0.001275 0.007585 4.42640 2.45207 2.05443 -0.003613 0.007433 0.019719 3.78025 2.86436 0.89220 0.002293 -0.000081 -0.004778 4.30082 2.54455 13.10516 -0.007097 0.005442 -0.002072 5.48625 1.81457 13.02029 -0.003314 -0.002582 -0.004587 6.16313 1.41124 0.69994 0.008545 -0.006420 -0.002796 12.13102 6.88361 10.96136 0.000136 -0.002069 0.002496 3.40633 8.49219 1.83529 0.005795 0.001990 0.003841 6.21382 2.15244 8.84007 -0.000974 -0.016258 -0.004836 8.45324 7.44477 12.35566 0.002118 0.004131 0.000586 13.45368 13.01359 4.39377 -0.002282 -0.005583 -0.024936 12.34699 1.05448 10.90368 -0.005638 0.004119 0.003826 6.75673 5.63124 4.90037 -0.001075 -0.001208 -0.006348 3.78094 9.66638 9.47394 -0.009994 0.005029 0.006158 12.11391 5.04290 7.33813 -0.000702 -0.006770 0.003821 9.35472 10.57796 4.66858 -0.007543 0.008436 0.001301 3.80907 11.10211 6.71435 -0.002335 0.003757 0.006916 12.24596 4.86909 12.12469 -0.002447 0.002995 -0.007222 12.60862 8.98225 10.07650 -0.008489 -0.006048 -0.005485 3.10517 6.24387 2.44573 0.001366 0.000863 0.008841 3.32977 10.49051 0.60010 0.004186 0.001293 0.007751 12.31472 11.46930 12.63980 0.004087 0.006392 -0.007676 7.79757 1.05003 10.18297 -0.003062 0.006191 0.002762 4.81936 3.82982 7.99064 0.009342 -0.005079 0.000071 9.80793 5.74302 13.27405 -0.005755 0.007431 -0.006664 6.54073 8.42897 11.39520 0.005812 -0.015287 -0.009576 10.97981 2.78071 2.61144 0.000191 -0.002431 0.006105 12.00067 11.29122 5.04595 0.000524 0.005698 -0.000384 1.50910 1.26370 4.57807 -0.005295 -0.012314 0.006080 10.41059 13.32269 10.30522 -0.010493 -0.006512 0.004095 2.26633 3.70509 11.01530 -0.012962 -0.010471 -0.033718 1.22995 1.00437 10.84608 -0.000235 0.006056 -0.003623 4.74755 4.42662 5.11205 -0.014996 -0.008505 0.002886 8.21973 7.44268 4.89034 0.010794 0.005269 -0.006464 2.04515 8.09342 9.14744 0.007023 0.008536 0.000320 5.94981 10.60061 9.38691 -0.006583 -0.006949 -0.012252 6.23816 1.43836 3.14718 0.003904 0.004614 -0.002768 10.59504 5.66911 9.01430 -0.000257 -0.004150 0.000099 13.11403 4.91152 5.21030 -0.003981 -0.003376 0.005745 8.81553 10.87583 6.93502 -0.005663 0.000709 0.001388 10.29308 9.69265 2.71738 0.000356 -0.001287 -0.007895 1.35604 9.91082 11.91725 0.001756 -0.005577 -0.000628 1.04822 5.26632 0.47513 -0.000637 0.001726 0.004635 5.24603 10.35564 2.40624 0.004527 0.003163 0.000927 5.41523 11.61681 4.53946 -0.001813 0.002441 0.000537 2.23548 9.21990 6.19062 -0.002226 0.008103 0.001030 2.08170 7.94696 4.05997 -0.004249 0.002430 0.003013 6.52123 11.57038 6.70227 0.005004 0.003063 0.002463 7.54601 0.08700 7.71564 0.001133 0.001463 0.003246 3.63770 1.72910 8.50251 -0.008228 0.002798 0.003281 2.60630 13.15755 7.49567 0.006809 0.000973 -0.000095 5.41199 6.20173 9.69075 0.002885 0.001110 -0.002918 8.97366 3.29971 11.85880 0.002699 -0.004167 0.003686 10.33403 7.69321 0.77211 0.005641 0.000734 0.008697 12.08304 9.42524 0.84761 0.000151 0.008366 -0.002167 10.20640 11.48481 11.03771 0.006459 -0.004122 -0.002733 8.46299 9.74315 10.92883 0.006956 -0.004872 -0.004594 1.23923 11.83913 0.09924 0.002385 -0.000032 0.009536 1.80781 12.53309 2.41648 -0.000223 -0.005068 0.004374 11.14300 13.07067 3.24750 -0.002826 0.000058 0.000391 10.57800 12.27867 0.97702 0.009673 0.002016 0.005880 1.48398 1.82490 7.61009 -0.000332 -0.003723 0.003820 10.98728 12.22871 7.70617 -0.010117 -0.013360 -0.002567 9.87119 1.11277 11.93500 -0.011313 0.000589 -0.006627 9.21450 1.89227 0.70236 0.007293 0.003907 -0.007497 13.33370 2.68357 1.65185 -0.002613 -0.002010 -0.011931 0.47808 1.85535 12.89811 -0.004773 0.000817 -0.003230 9.00709 4.07131 1.18254 -0.000487 -0.002066 -0.010363 7.09128 5.24427 2.22955 -0.001441 0.002202 0.001199 8.53911 4.13973 6.12500 -0.000080 0.005130 0.009980 10.44219 2.91126 5.06944 0.002802 -0.002651 -0.001588 7.28853 9.10396 7.22431 -0.002042 0.003591 0.005358 3.17287 6.15075 7.15727 -0.005309 -0.002988 -0.000085 1.13876 10.13715 9.28144 -0.008506 0.000339 -0.006374 13.50409 12.12663 9.92841 0.010891 -0.000387 0.001274 3.59112 0.32920 11.53573 0.005232 -0.005527 -0.001535 4.76901 11.68788 11.02674 0.002162 -0.007095 -0.003653 13.30501 3.36629 11.21532 0.007933 0.005403 -0.001225 11.57931 3.42769 9.42650 0.022702 0.002520 -0.004025 1.17405 5.01140 6.92006 0.001950 -0.001957 -0.002373 2.91575 4.39542 8.56729 -0.000247 -0.000036 -0.007341 11.87621 7.29224 3.71836 -0.002517 -0.000631 -0.000731 9.78465 8.42070 8.21785 0.003131 -0.001557 -0.003102 7.83842 10.64258 2.45310 0.001337 -0.005856 0.001524 6.41001 12.53403 1.73164 0.000159 0.000869 0.001278 7.89480 1.43342 5.00201 0.001716 0.002421 0.003882 9.33558 13.00397 5.73163 0.002037 -0.002727 0.003314 4.04250 2.70000 3.04514 0.002815 0.002485 -0.000434 2.86222 3.44845 0.97334 -0.001572 -0.000251 0.002814 5.90308 1.54099 12.05081 -0.004692 -0.006303 -0.003061 7.10190 0.86415 0.61940 -0.010110 0.001940 -0.001834 11.34820 6.63046 10.35006 -0.004046 -0.003984 -0.001168 3.77824 2.86920 12.20709 -0.002066 -0.001003 0.002723 ----------------------------------------------------------------------------------- total drift: -0.027109 -0.032017 0.044123 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6138044591 eV energy without entropy= -1428.6624933661 energy(sigma->0) = -1428.63003409 d Force = 0.8935980E-04[-0.640E-05, 0.185E-03] d Energy = 0.8379784E-04 0.556E-05 d Force =-0.9925949E+00[-0.993E+00,-0.992E+00] d Ewald =-0.9925951E+00 0.171E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1650233E-03 (-0.4341356E-02) number of electron 691.9999989 magnetization augmentation part 29.5080194 magnetization free energy = -0.142861397454E+04 energy without entropy= -0.142866262644E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 2) --------------------------------------- eigenvalue-minimisations : 1036 total energy-change (2. order) :-0.7511975E-04 (-0.9285517E-04) number of electron 691.9999989 magnetization augmentation part 29.5079830 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9664 0.9664 free energy = -0.142861404965E+04 energy without entropy= -0.142866272540E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 3) --------------------------------------- eigenvalue-minimisations : 716 total energy-change (2. order) : 0.5329384E-05 (-0.2157510E-05) number of electron 691.9999989 magnetization augmentation part 29.5079830 magnetization free energy = -0.142861404433E+04 energy without entropy= -0.142866270351E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -57.1723 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 -54.2677 19 -54.3656 20 -55.4128 21 -54.4169 22 -54.2582 23 -57.4326 24 -55.5435 25 -55.5406 26 -57.4786 27 -55.4434 28 -55.5493 29 -55.5147 30 -55.3640 31 -57.4104 32 -57.4558 33 -55.3291 34 -54.1321 35 -54.0858 36 -55.4447 37 -53.8964 38 -54.1576 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 -57.5096 55 -55.3880 56 -54.2158 57 -54.3070 58 -55.7163 59 -54.1912 60 -54.2891 61 -55.9996 62 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-0.004016 -0.001220 3.06605 12.99561 11.01878 -0.001921 0.007114 0.005674 3.72877 11.80154 10.73348 -0.005831 -0.002301 0.000419 1.49906 3.63833 10.04795 0.004639 -0.005468 0.008424 0.09662 3.06519 10.20492 0.010996 -0.001604 0.010042 12.63669 3.59313 9.21926 -0.018562 0.005841 -0.003324 13.03293 4.30895 8.14072 -0.005472 0.002501 -0.002985 0.90362 4.53100 7.86056 0.020625 0.004219 -0.017298 1.86288 4.18252 8.74854 -0.008696 -0.004448 -0.004565 11.14408 5.87557 7.93326 -0.005633 0.003876 0.001290 10.92835 6.99908 7.01610 -0.003379 0.005636 -0.003405 11.57234 6.71534 5.80283 -0.003805 0.003044 0.002275 12.36483 5.47331 5.98989 0.001148 0.000081 -0.002286 11.44179 7.54007 4.68756 -0.001282 -0.000391 0.005953 10.67917 8.68396 4.90270 0.003584 0.001547 0.004889 10.15451 9.01379 6.15462 0.007214 -0.003017 -0.000769 10.23718 8.17781 7.25603 0.003522 -0.002826 0.003192 9.37457 10.26058 6.03072 0.004772 -0.005774 0.006556 10.14741 9.66981 3.92479 -0.002095 -0.002267 0.005948 8.65769 11.69560 4.14916 -0.000715 -0.003511 -0.000389 7.86100 11.58139 3.00563 -0.000936 -0.002838 0.000211 7.06526 12.65086 2.59371 0.003264 0.002341 0.004352 7.06809 0.36792 3.33942 0.001525 0.001531 -0.004567 7.90888 0.49568 4.45049 0.004747 0.000654 0.002974 8.70403 12.90729 4.85090 0.000757 -0.001226 0.003261 5.61495 1.72455 1.94545 0.006505 0.000661 0.008931 4.42664 2.45212 2.05477 -0.003061 0.006776 0.014326 3.78043 2.86434 0.89249 0.000412 0.001356 -0.003726 4.30071 2.54453 13.10530 -0.006218 0.004063 -0.002700 5.48609 1.81438 13.02030 -0.002126 -0.002836 -0.001655 6.16316 1.41107 0.70001 0.004302 -0.003706 -0.008795 12.13099 6.88345 10.96157 -0.001536 -0.002929 0.001024 3.40633 8.49231 1.83544 0.004383 -0.001260 0.003371 6.21377 2.15241 8.84018 0.002641 -0.012065 -0.000843 8.45353 7.44489 12.35546 0.001120 0.006967 0.000986 13.45359 13.01344 4.39364 0.001618 -0.001831 -0.018421 12.34673 1.05454 10.90380 0.002847 0.003166 -0.008491 6.75680 5.63121 4.90036 -0.002487 0.002783 -0.005585 3.78057 9.66630 9.47385 -0.001255 0.005389 0.004311 12.11382 5.04289 7.33806 -0.001927 -0.007819 0.007510 9.35445 10.57794 4.66877 -0.005112 0.005101 0.001524 3.80901 11.10235 6.71429 0.000833 0.007983 0.007814 12.24592 4.86896 12.12470 -0.004250 -0.003252 -0.005746 12.60857 8.98186 10.07636 -0.007608 -0.008181 -0.003392 3.10509 6.24409 2.44632 0.000290 0.002997 0.005597 3.32981 10.49059 0.60043 0.002724 0.000823 0.005352 12.31485 11.46941 12.63956 0.003428 0.004583 -0.001261 7.79752 1.05021 10.18332 -0.003615 0.004763 0.002138 4.81942 3.82981 7.99076 0.004743 -0.002593 -0.005025 9.80809 5.74313 13.27395 -0.002474 0.007162 -0.003154 6.54102 8.42889 11.39451 0.002985 -0.005920 -0.009006 10.97955 2.78072 2.61131 -0.001726 0.000457 0.011964 12.00042 11.29137 5.04585 -0.001757 0.001631 -0.000695 1.50922 1.26342 4.57813 -0.000523 -0.008974 0.002521 10.41051 13.32266 10.30520 -0.006886 -0.005925 0.000704 2.26685 3.70455 11.01466 -0.001208 -0.009781 -0.013519 1.22974 1.00434 10.84595 0.006194 0.000752 -0.001427 4.74748 4.42662 5.11226 -0.007375 -0.001844 0.003651 8.22000 7.44280 4.89058 -0.004182 -0.004380 -0.001861 2.04499 8.09350 9.14743 -0.002237 0.003299 0.001502 5.94965 10.60061 9.38641 -0.004814 -0.004114 -0.010657 6.23851 1.43844 3.14718 0.005004 0.003363 -0.001991 10.59528 5.66944 9.01451 -0.000598 -0.004909 -0.000673 13.11394 4.91151 5.21027 -0.004298 -0.003650 0.005233 8.81515 10.87575 6.93516 -0.004750 -0.000503 0.001398 10.29301 9.69274 2.71751 -0.001341 -0.001066 0.000530 1.35617 9.91063 11.91727 0.001951 -0.003671 -0.001320 1.04825 5.26643 0.47552 -0.001025 -0.001076 0.005615 5.24594 10.35562 2.40607 0.005156 0.003675 0.001950 5.41541 11.61678 4.53922 -0.000570 0.004719 0.001617 2.23554 9.22034 6.19073 -0.001332 0.008767 -0.000457 2.08135 7.94724 4.06022 -0.000361 0.006092 0.003202 6.52137 11.57065 6.70244 0.007140 0.000009 0.000719 7.54599 0.08703 7.71602 0.002181 0.002045 0.003024 3.63750 1.72920 8.50274 -0.007330 0.004070 0.003604 2.60649 13.15771 7.49569 0.005448 0.000900 -0.000450 5.41238 6.20192 9.69053 0.001955 0.001826 -0.003141 8.97362 3.29969 11.85907 0.000431 -0.002615 0.002169 10.33395 7.69321 0.77216 0.006056 0.002581 0.007808 12.08303 9.42544 0.84764 0.000598 0.007942 -0.001208 10.20695 11.48471 11.03751 0.006104 -0.002389 -0.004390 8.46348 9.74297 10.92837 0.008590 -0.004796 -0.003006 1.23916 11.83888 0.09937 0.003768 0.000130 0.009574 1.80781 12.53280 2.41639 0.000768 -0.004760 0.006390 11.14296 13.07078 3.24737 -0.005359 0.001177 0.004036 10.57813 12.27875 0.97714 0.007368 0.001641 0.004307 1.48414 1.82454 7.61017 0.000764 -0.002398 0.004279 10.98728 12.22856 7.70616 -0.007791 -0.011313 -0.003033 9.87108 1.11277 11.93477 -0.008962 0.001696 -0.005414 9.21437 1.89242 0.70197 0.010176 0.004268 -0.007188 13.33334 2.68362 1.65180 0.000624 -0.001017 -0.009528 0.47802 1.85540 12.89840 -0.002753 0.000157 -0.005397 9.00683 4.07132 1.18250 -0.000441 -0.001973 -0.013380 7.09095 5.24448 2.22978 -0.001336 0.002190 -0.001045 8.53903 4.13991 6.12517 0.000914 0.004702 0.004751 10.44216 2.91138 5.06911 0.001752 -0.002158 -0.001853 7.28826 9.10398 7.22438 -0.001081 0.004546 0.005795 3.17274 6.15070 7.15719 -0.005465 -0.003558 -0.000321 1.13858 10.13716 9.28098 -0.011400 -0.003393 -0.007675 13.50404 12.12637 9.92812 0.008922 0.000683 0.001387 3.59087 0.32904 11.53560 0.006290 -0.005723 -0.001255 4.76884 11.68780 11.02645 0.001084 -0.008449 -0.004141 13.30540 3.36639 11.21521 0.006946 0.003541 -0.003547 11.57957 3.42778 9.42652 0.022925 0.002365 -0.003594 1.17406 5.01142 6.91973 0.001075 -0.003763 0.001028 2.91575 4.39521 8.56686 -0.002329 -0.001719 -0.006197 11.87589 7.29222 3.71837 -0.002284 -0.000829 -0.000499 9.78459 8.42069 8.21781 0.001749 -0.001368 0.001514 7.83852 10.64234 2.45343 0.000007 -0.005897 -0.000107 6.41009 12.53402 1.73175 -0.000185 0.001376 0.000724 7.89482 1.43347 5.00202 0.002576 0.001609 0.003942 9.33559 13.00386 5.73180 0.001560 -0.003009 0.002741 4.04295 2.70004 3.04550 0.002005 0.003066 0.000586 2.86243 3.44849 0.97374 -0.001587 -0.000311 0.002833 5.90277 1.54072 12.05074 -0.005046 -0.006160 -0.001642 7.10182 0.86396 0.61922 -0.008576 0.001029 -0.001130 11.34834 6.63020 10.35011 -0.004895 -0.003684 -0.001566 3.77791 2.86915 12.20724 -0.000361 -0.001808 0.005829 ----------------------------------------------------------------------------------- total drift: -0.026842 -0.030421 0.040742 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6140443255 eV energy without entropy= -1428.6627035102 energy(sigma->0) = -1428.63026405 d Force = 0.2406727E-03[ 0.179E-03, 0.302E-03] d Energy = 0.2398664E-03 0.806E-06 d Force =-0.9044746E+00[-0.905E+00,-0.904E+00] d Ewald =-0.9044747E+00 0.104E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000240 1 .order -0.000241 -0.000302 -0.000179 (g-gl).g = 0.143E-02 g.g = 0.118E-02 gl.gl = 0.180E-02 g(Force) = 0.118E-02 g(Stress)= 0.000E+00 ortho =-0.314E-04 gamma = 0.79398 trial = 0.26188 opt step = 0.64079 (harmonic = 0.64079) maximal distance =0.00144245 next E = -1428.614175 (d E = -0.00037) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.3056803E-04 (-0.9081199E-02) number of electron 691.9999988 magnetization augmentation part 29.5083484 magnetization free energy = -0.142861401909E+04 energy without entropy= -0.142866263500E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 2) --------------------------------------- eigenvalue-minimisations : 1036 total energy-change (2. order) :-0.1562559E-03 (-0.1936555E-03) number of electron 691.9999988 magnetization augmentation part 29.5082671 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9655 0.9655 free energy = -0.142861417534E+04 energy without entropy= -0.142866282068E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 3) --------------------------------------- eigenvalue-minimisations : 940 total energy-change (2. order) : 0.1091207E-04 (-0.4842630E-05) number of electron 691.9999988 magnetization augmentation part 29.5082411 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4838 0.9932 1.9745 free energy = -0.142861416443E+04 energy without entropy= -0.142866278843E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 4) --------------------------------------- eigenvalue-minimisations : 668 total energy-change (2. order) :-0.2527959E-06 (-0.2407697E-05) number of electron 691.9999988 magnetization augmentation part 29.5082411 magnetization free energy = -0.142861416468E+04 energy without entropy= -0.142866276573E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2400 3 -55.2569 4 -57.1725 5 -55.1029 6 -55.3064 7 -55.3234 8 -55.2078 9 -57.2454 10 -57.2651 11 -55.3572 12 -54.4421 13 -54.3243 14 -55.8754 15 -54.3779 16 -54.4935 17 -55.6884 18 -54.2677 19 -54.3653 20 -55.4127 21 -54.4169 22 -54.2583 23 -57.4318 24 -55.5427 25 -55.5397 26 -57.4782 27 -55.4426 28 -55.5483 29 -55.5140 30 -55.3634 31 -57.4101 32 -57.4558 33 -55.3286 34 -54.1318 35 -54.0852 36 -55.4436 37 -53.8953 38 -54.1571 39 -55.5856 40 -54.1541 41 -54.3222 42 -55.2705 43 -54.2810 44 -54.1389 45 -57.3170 46 -55.3445 47 -55.4265 48 -57.3140 49 -55.2954 50 -55.4981 51 -55.2663 52 -55.2128 53 -56.9537 54 -57.5096 55 -55.3867 56 -54.2143 57 -54.3063 58 -55.7155 59 -54.1904 60 -54.2887 61 -56.0003 62 -54.4035 63 -54.5801 64 -55.4244 65 -54.6841 66 -54.5285 67 -57.2384 68 -55.4083 69 -55.4064 70 -57.2983 71 -55.2454 72 -55.3513 73 -55.3991 74 -55.3297 75 -57.3388 76 -57.1847 77 -55.3269 78 -54.1844 79 -54.2403 80 -55.7654 81 -54.1507 82 -54.2044 83 -56.4591 84 -55.0454 85 -55.0425 86 -56.0550 87 -55.1924 88 -54.6318 89 -57.8780 90 -55.6080 91 -55.6155 92 -57.7296 93 -55.4235 94 -55.4501 95 -55.4318 96 -55.4094 97 -57.3558 98 -57.3022 99 -55.4570 100 -54.5541 101 -54.4418 102 -55.8728 103 -54.3238 104 -54.5324 105 -55.4733 106 -53.8007 107 -53.8629 108 -53.6692 109 -53.9947 110 -54.0601 111 -70.2741 112 -70.6210 113 -70.9170 114 -70.8793 115 -70.6992 116 -70.5725 117 -70.6162 118 -70.7040 119 -71.1986 120 -70.8048 121 -77.2664 122 -75.8449 123 -75.8172 124 -75.9471 125 -76.0026 126 -76.8689 127 -76.1048 128 -76.1989 129 -76.1513 130 -76.1603 131 -77.3180 132 -76.0949 133 -75.9494 134 -75.5349 135 -75.7635 136 -77.2000 137 -75.8670 138 -76.0305 139 -76.0241 140 -75.8932 141 -77.1392 142 -76.6982 143 -76.4515 144 -76.0694 145 -75.9913 146 -37.9651 147 -38.1169 148 -37.6284 149 -37.6391 150 -37.7586 151 -37.7686 152 -37.4919 153 -37.5117 154 -37.7530 155 -37.6559 156 -38.4156 157 -38.2241 158 -37.2930 159 -37.4226 160 -36.9701 161 -37.2900 162 -37.3454 163 -37.4337 164 -37.5901 165 -37.4477 166 -38.2955 167 -38.1312 168 -37.2533 169 -37.7240 170 -37.4175 171 -37.4475 172 -37.6405 173 -37.7393 174 -38.0428 175 -37.8806 176 -38.1798 177 -38.2719 178 -37.2856 179 -37.6833 180 -37.3805 181 -37.2142 182 -37.8833 183 -38.1130 184 -38.1879 185 -37.7487 186 -38.3370 187 -38.3727 188 -37.7136 189 -37.7553 190 -37.6080 191 -37.8221 192 -36.8964 193 -37.0516 194 -37.3480 195 -37.5851 196 -39.8518 197 -36.8274 E-fermi : -0.4014 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 -22.6751 2.00000 3 -22.6589 2.00000 4 -22.6297 2.00000 5 -22.6286 2.00000 6 -22.5809 2.00000 7 -22.5636 2.00000 8 -22.5351 2.00000 9 -22.4676 2.00000 10 -22.4453 2.00000 11 -22.4055 2.00000 12 -22.3981 2.00000 13 -22.3573 2.00000 14 -22.2876 2.00000 15 -22.2257 2.00000 16 -22.1068 2.00000 17 -22.0917 2.00000 18 -21.9789 2.00000 19 -21.9352 2.00000 20 -21.8946 2.00000 21 -21.8900 2.00000 22 -21.8695 2.00000 23 -21.7973 2.00000 24 -21.7412 2.00000 25 -21.5016 2.00000 26 -20.2767 2.00000 27 -19.9541 2.00000 28 -19.8939 2.00000 29 -19.8745 2.00000 30 -19.7709 2.00000 31 -19.7336 2.00000 32 -19.7306 2.00000 33 -19.7038 2.00000 34 -19.6546 2.00000 35 -19.3871 2.00000 36 -18.1636 2.00000 37 -18.1057 2.00000 38 -17.9750 2.00000 39 -17.9362 2.00000 40 -17.7561 2.00000 41 -17.2842 2.00000 42 -17.1383 2.00000 43 -17.1197 2.00000 44 -16.9791 2.00000 45 -16.9076 2.00000 46 -16.8492 2.00000 47 -16.7712 2.00000 48 -16.6939 2.00000 49 -16.5957 2.00000 50 -16.4080 2.00000 51 -16.0230 2.00000 52 -15.9577 2.00000 53 -15.8654 2.00000 54 -15.7559 2.00000 55 -15.6251 2.00000 56 -15.3639 2.00000 57 -15.2740 2.00000 58 -15.2567 2.00000 59 -15.0736 2.00000 60 -15.0116 2.00000 61 -14.9921 2.00000 62 -14.7845 2.00000 63 -14.7536 2.00000 64 -14.7270 2.00000 65 -14.4261 2.00000 66 -14.3388 2.00000 67 -14.2984 2.00000 68 -14.2232 2.00000 69 -14.2010 2.00000 70 -14.1779 2.00000 71 -14.0881 2.00000 72 -14.0314 2.00000 73 -13.9907 2.00000 74 -13.9747 2.00000 75 -13.9307 2.00000 76 -13.8729 2.00000 77 -13.7169 2.00000 78 -13.6494 2.00000 79 -13.4959 2.00000 80 -13.3893 2.00000 81 -13.0450 2.00000 82 -12.9230 2.00000 83 -12.8858 2.00000 84 -12.7906 2.00000 85 -12.6656 2.00000 86 -12.5691 2.00000 87 -12.5556 2.00000 88 -12.5063 2.00000 89 -12.4508 2.00000 90 -12.2900 2.00000 91 -12.1737 2.00000 92 -12.0027 2.00000 93 -11.9725 2.00000 94 -11.7447 2.00000 95 -11.7080 2.00000 96 -11.6243 2.00000 97 -11.4646 2.00000 98 -11.4517 2.00000 99 -11.3248 2.00000 100 -11.2132 2.00000 101 -11.1713 2.00000 102 -11.0746 2.00000 103 -11.0440 2.00000 104 -10.9986 2.00000 105 -10.9770 2.00000 106 -10.9007 2.00000 107 -10.8390 2.00000 108 -10.6895 2.00000 109 -10.6524 2.00000 110 -10.5733 2.00000 111 -10.5493 2.00000 112 -10.5318 2.00000 113 -10.4235 2.00000 114 -10.3791 2.00000 115 -10.3385 2.00000 116 -10.2714 2.00000 117 -10.2678 2.00000 118 -10.2048 2.00000 119 -10.1868 2.00000 120 -10.1072 2.00000 121 -10.0566 2.00000 122 -10.0065 2.00000 123 -9.9222 2.00000 124 -9.8014 2.00000 125 -9.7151 2.00000 126 -9.5734 2.00000 127 -9.4746 2.00000 128 -9.4211 2.00000 129 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occupancy for first ion, spin component: 1 9.127 -4.359 -0.452 -0.029 -0.313 -0.105 -0.003 -0.070 -4.359 2.233 0.286 0.051 0.240 0.067 0.002 0.046 -0.452 0.286 1.885 -0.201 0.248 0.204 -0.039 0.035 -0.029 0.051 -0.201 1.398 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 -3734.20654 113.68096 -2963.27876 -198.34465 2267.64034 1117.64572 Hartree 6045.59926 9691.84849 6537.77996 -318.63914 1158.89863 204.02363 E(xc) -2772.36587 -2774.44349 -2772.17432 0.97652 5.80533 4.89671 Local -10939.82223-18529.05684-12263.44465 543.48800 -3354.91225 -1242.17205 n-local -1260.14607 -1258.59923 -1257.79176 -8.15083 0.00761 -5.24884 augment 137.08811 139.35144 140.82233 -0.36509 2.26714 0.26218 Kinetic 11608.27585 11704.77756 11663.08408 -16.78096 -81.12980 -74.94843 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.7631140 -16.6267247 -19.1887447 2.1838605 -1.4229979 4.4589207 in kB -12.8891896 -10.8436862 -12.5145950 1.4242792 -0.9280567 2.9080374 external PRESSURE = -12.0824903 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 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6141646834 eV energy without entropy= -1428.6627657290 energy(sigma->0) = -1428.63036503 d Force = 0.1088116E-03[-0.412E-04, 0.259E-03] d Energy = 0.1203580E-03-0.115E-04 d Force =-0.1309045E+01[-0.131E+01,-0.131E+01] d Ewald =-0.1309046E+01 0.901E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1667477E-03 (-0.2747268E-02) number of electron 691.9999988 magnetization augmentation part 29.5083019 magnetization free energy = -0.142861433118E+04 energy without entropy= -0.142866290661E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 2) --------------------------------------- eigenvalue-minimisations : 996 total energy-change (2. order) :-0.4841308E-04 (-0.5945200E-04) number of electron 691.9999988 magnetization augmentation part 29.5082395 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9594 0.9594 free energy = -0.142861437959E+04 energy without entropy= -0.142866295466E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 3) --------------------------------------- eigenvalue-minimisations : 620 total energy-change (2. order) : 0.3247325E-05 (-0.1233733E-05) number of electron 691.9999988 magnetization augmentation part 29.5082395 magnetization free energy = -0.142861437634E+04 energy without entropy= -0.142866294650E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2401 3 -55.2568 4 -57.1724 5 -55.1027 6 -55.3064 7 -55.3233 8 -55.2079 9 -57.2454 10 -57.2653 11 -55.3572 12 -54.4424 13 -54.3246 14 -55.8756 15 -54.3778 16 -54.4935 17 -55.6884 18 -54.2677 19 -54.3653 20 -55.4128 21 -54.4173 22 -54.2580 23 -57.4316 24 -55.5426 25 -55.5398 26 -57.4781 27 -55.4426 28 -55.5479 29 -55.5139 30 -55.3634 31 -57.4102 32 -57.4557 33 -55.3285 34 -54.1321 35 -54.0854 36 -55.4438 37 -53.8954 38 -54.1572 39 -55.5857 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 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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 9.126 -4.358 -0.452 -0.029 -0.313 -0.105 -0.003 -0.070 -4.358 2.233 0.286 0.051 0.240 0.067 0.003 0.046 -0.452 0.286 1.885 -0.201 0.248 0.204 -0.039 0.035 -0.029 0.051 -0.201 1.398 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 0.003 -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 -3733.71601 113.72774 -2963.31638 -198.19700 2267.35520 1117.96992 Hartree 6046.11170 9692.04972 6537.58192 -318.58009 1158.69283 204.13478 E(xc) -2772.36718 -2774.44519 -2772.17433 0.97678 5.80503 4.89784 Local -10940.81982-18529.33340-12263.18422 543.30054 -3354.42778 -1242.57760 n-local -1260.14908 -1258.60210 -1257.79526 -8.15060 0.00840 -5.24855 augment 137.08641 139.35231 140.82240 -0.36581 2.26721 0.26160 Kinetic 11608.27465 11704.82552 11663.05223 -16.79785 -81.13025 -74.97614 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.7649435 -16.6110260 -19.1992567 2.1859808 -1.4293570 4.4618454 in kB -12.8903828 -10.8334478 -12.5214508 1.4256620 -0.9322040 2.9099448 external PRESSURE = -12.0817604 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 0.140E+02 0.790E+02 -.354E+01 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1.43359 5.00208 0.004274 0.000153 0.003988 9.33560 13.00357 5.73220 0.001010 -0.003787 0.001993 4.04394 2.70015 3.04632 -0.000316 0.004774 0.003580 2.86290 3.44857 0.97464 -0.001863 -0.000273 0.002641 5.90206 1.54007 12.05057 -0.005939 -0.005676 0.001632 7.10160 0.86354 0.61882 -0.004241 -0.001555 -0.000443 11.34859 6.62959 10.35022 -0.006308 -0.003431 -0.001968 3.77719 2.86901 12.20764 0.002010 -0.002750 0.009814 ----------------------------------------------------------------------------------- total drift: -0.026217 -0.027484 0.045526 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6143763441 eV energy without entropy= -1428.6629465035 energy(sigma->0) = -1428.63056640 d Force = 0.2063093E-03[ 0.186E-03, 0.227E-03] d Energy = 0.2116606E-03-0.535E-05 d Force =-0.4996733E+00[-0.500E+00,-0.500E+00] d Ewald =-0.4996739E+00 0.622E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000212 1 .order -0.000206 -0.000227 -0.000186 (g-gl).g = 0.179E-02 g.g = 0.191E-02 gl.gl = 0.118E-02 g(Force) = 0.191E-02 g(Stress)= 0.000E+00 ortho =-0.109E-03 gamma = 1.51966 trial = 0.13023 opt step = 0.52092 (harmonic = 0.72351) maximal distance =0.00203773 next E = -1428.614794 (d E = -0.00063) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.9722896E-04 (-0.2450162E-01) number of electron 691.9999988 magnetization augmentation part 29.5083569 magnetization free energy = -0.142861428236E+04 energy without entropy= -0.142866280614E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 2) --------------------------------------- eigenvalue-minimisations : 996 total energy-change (2. order) :-0.4164087E-03 (-0.5184616E-03) number of electron 691.9999988 magnetization augmentation part 29.5082389 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9683 0.9683 free energy = -0.142861469877E+04 energy without entropy= -0.142866321810E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 3) --------------------------------------- eigenvalue-minimisations : 1060 total energy-change (2. order) : 0.2820636E-04 (-0.1249019E-04) number of electron 691.9999988 magnetization augmentation part 29.5082639 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5050 0.9905 2.0194 free energy = -0.142861467056E+04 energy without entropy= -0.142866319967E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 4) --------------------------------------- eigenvalue-minimisations : 988 total energy-change (2. order) :-0.9005453E-06 (-0.6319580E-05) number of electron 691.9999988 magnetization augmentation part 29.5082639 magnetization free energy = -0.142861467147E+04 energy without entropy= -0.142866314645E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2411 3 -55.2578 4 -57.1729 5 -55.1037 6 -55.3077 7 -55.3242 8 -55.2084 9 -57.2456 10 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0.484E+01 0.167E-03 -.280E-03 0.134E-03 ----------------------------------------------------------------------------------------------- 0.902E+01 0.518E+01 0.607E+02 -.835E-13 0.625E-12 0.103E-11 -.902E+01 -.519E+01 -.606E+02 -.185E-01 -.218E-01 -.323E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.67055 5.98974 11.87817 0.004757 -0.013813 0.009650 0.30082 6.68667 12.47419 0.000218 -0.002581 -0.001006 0.38943 7.96025 11.89399 -0.003930 -0.007024 -0.004572 12.84743 8.07553 10.86351 0.008364 -0.002461 0.009836 1.31484 8.90289 12.32640 -0.002039 -0.008926 -0.001863 2.12866 8.48681 13.37326 0.000288 0.001244 0.000706 2.05367 7.20425 0.46465 0.003564 0.001423 0.006795 1.14356 6.25246 0.02124 -0.001392 -0.002514 0.002734 2.90514 7.17431 1.68137 0.003280 0.001776 -0.001296 3.02365 9.31751 0.74247 0.006690 -0.002219 0.007595 3.67154 9.06996 3.10850 -0.002078 0.005185 0.012688 4.61063 10.09000 3.24761 -0.012391 -0.013756 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----------------------------------------------------------------------------------- total drift: -0.017038 -0.024362 0.060590 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6146714653 eV energy without entropy= -1428.6631464470 energy(sigma->0) = -1428.63082979 d Force = 0.2454308E-03[-0.669E-04, 0.558E-03] d Energy = 0.2951213E-03-0.497E-04 d Force =-0.1499036E+01[-0.150E+01,-0.150E+01] d Ewald =-0.1499037E+01 0.384E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.2135848E-03 (-0.4586893E-02) number of electron 691.9999988 magnetization augmentation part 29.5079975 magnetization free energy = -0.142861488415E+04 energy without entropy= -0.142866338123E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 2) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) :-0.8309718E-04 (-0.1023334E-03) number of electron 691.9999988 magnetization augmentation part 29.5079628 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9282 0.9282 free energy = -0.142861496725E+04 energy without entropy= -0.142866345424E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 3) --------------------------------------- eigenvalue-minimisations : 724 total energy-change (2. order) : 0.5702037E-05 (-0.2421388E-05) number of electron 691.9999988 magnetization augmentation part 29.5079628 magnetization free energy = -0.142861496154E+04 energy without entropy= -0.142866345677E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2413 3 -55.2579 4 -57.1720 5 -55.1033 6 -55.3074 7 -55.3239 8 -55.2086 9 -57.2460 10 -57.2663 11 -55.3579 12 -54.4431 13 -54.3254 14 -55.8762 15 -54.3780 16 -54.4942 17 -55.6882 18 -54.2673 19 -54.3647 20 -55.4125 21 -54.4177 22 -54.2572 23 -57.4308 24 -55.5419 25 -55.5394 26 -57.4776 27 -55.4420 28 -55.5472 29 -55.5135 30 -55.3633 31 -57.4095 32 -57.4547 33 -55.3284 34 -54.1327 35 -54.0854 36 -55.4438 37 -53.8950 38 -54.1570 39 -55.5859 40 -54.1534 41 -54.3219 42 -55.2705 43 -54.2812 44 -54.1381 45 -57.3173 46 -55.3446 47 -55.4268 48 -57.3141 49 -55.2955 50 -55.4978 51 -55.2661 52 -55.2137 53 -56.9546 54 -57.5102 55 -55.3871 56 -54.2150 57 -54.3056 58 -55.7147 59 -54.1896 60 -54.2886 61 -55.9981 62 -54.4035 63 -54.5796 64 -55.4225 65 -54.6836 66 -54.5264 67 -57.2367 68 -55.4067 69 -55.4053 70 -57.2971 71 -55.2441 72 -55.3496 73 -55.3986 74 -55.3295 75 -57.3400 76 -57.1846 77 -55.3279 78 -54.1868 79 -54.2413 80 -55.7665 81 -54.1512 82 -54.2049 83 -56.4598 84 -55.0459 85 -55.0403 86 -56.0548 87 -55.1929 88 -54.6318 89 -57.8787 90 -55.6085 91 -55.6160 92 -57.7300 93 -55.4235 94 -55.4501 95 -55.4323 96 -55.4098 97 -57.3563 98 -57.3013 99 -55.4560 100 -54.5543 101 -54.4416 102 -55.8728 103 -54.3239 104 -54.5323 105 -55.4731 106 -53.8004 107 -53.8620 108 -53.6679 109 -53.9940 110 -54.0593 111 -70.2732 112 -70.6218 113 -70.9175 114 -70.8784 115 -70.7007 116 -70.5749 117 -70.6127 118 -70.7077 119 -71.1983 120 -70.8032 121 -77.2678 122 -75.8437 123 -75.8164 124 -75.9479 125 -76.0038 126 -76.8714 127 -76.1032 128 -76.1979 129 -76.1508 130 -76.1581 131 -77.3141 132 -76.0950 133 -75.9489 134 -75.5361 135 -75.7611 136 -77.2001 137 -75.8673 138 -76.0326 139 -76.0240 140 -75.8923 141 -77.1410 142 -76.6997 143 -76.4525 144 -76.0708 145 -75.9910 146 -37.9657 147 -38.1149 148 -37.6293 149 -37.6411 150 -37.7611 151 -37.7702 152 -37.4902 153 -37.5115 154 -37.7522 155 -37.6566 156 -38.4156 157 -38.2219 158 -37.2948 159 -37.4237 160 -36.9701 161 -37.2936 162 -37.3499 163 -37.4330 164 -37.5866 165 -37.4495 166 -38.2989 167 -38.1276 168 -37.2523 169 -37.7306 170 -37.4223 171 -37.4454 172 -37.6380 173 -37.7408 174 -38.0439 175 -37.8767 176 -38.1778 177 -38.2699 178 -37.2860 179 -37.6901 180 -37.3823 181 -37.2128 182 -37.8871 183 -38.1210 184 -38.1914 185 -37.7468 186 -38.3357 187 -38.3741 188 -37.7128 189 -37.7550 190 -37.6077 191 -37.8226 192 -36.8965 193 -37.0502 194 -37.3458 195 -37.5845 196 -39.8497 197 -36.8268 E-fermi : -0.4003 XC(G=0): -7.3470 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9914 2.00000 2 -22.6759 2.00000 3 -22.6613 2.00000 4 -22.6281 2.00000 5 -22.6245 2.00000 6 -22.5785 2.00000 7 -22.5664 2.00000 8 -22.5355 2.00000 9 -22.4686 2.00000 10 -22.4456 2.00000 11 -22.4080 2.00000 12 -22.3997 2.00000 13 -22.3569 2.00000 14 -22.2897 2.00000 15 -22.2248 2.00000 16 -22.1055 2.00000 17 -22.0890 2.00000 18 -21.9801 2.00000 19 -21.9345 2.00000 20 -21.8957 2.00000 21 -21.8883 2.00000 22 -21.8732 2.00000 23 -21.7979 2.00000 24 -21.7402 2.00000 25 -21.4932 2.00000 26 -20.2767 2.00000 27 -19.9549 2.00000 28 -19.8928 2.00000 29 -19.8739 2.00000 30 -19.7726 2.00000 31 -19.7347 2.00000 32 -19.7325 2.00000 33 -19.7034 2.00000 34 -19.6571 2.00000 35 -19.3854 2.00000 36 -18.1659 2.00000 37 -18.1068 2.00000 38 -17.9759 2.00000 39 -17.9379 2.00000 40 -17.7552 2.00000 41 -17.2836 2.00000 42 -17.1378 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0.004473 5.41651 11.61706 4.53810 0.005298 0.014643 0.005368 2.23584 9.22310 6.19126 -0.006930 0.008032 0.004060 2.07970 7.94919 4.06172 0.004214 0.007740 0.001009 6.52254 11.57184 6.70325 0.007555 -0.005010 -0.003393 7.54606 0.08732 7.71814 0.003967 0.004963 0.001675 3.63622 1.72996 8.50414 0.002825 0.000200 -0.000332 2.60756 13.15859 7.49572 -0.005008 0.000557 -0.001840 5.41449 6.20310 9.68918 -0.001658 0.003582 -0.004372 8.97321 3.29967 11.86052 -0.007806 0.003910 -0.003536 10.33382 7.69343 0.77269 0.005217 0.006319 0.005230 12.08306 9.42682 0.84790 0.005369 0.004179 0.006406 10.21011 11.48426 11.03610 0.004284 0.000428 -0.008659 8.46653 9.74183 10.92579 0.004002 -0.003219 -0.005917 1.23922 11.83747 0.10031 0.018888 -0.003003 -0.002990 1.80797 12.53106 2.41636 0.003370 -0.003480 0.011612 11.14233 13.07146 3.24708 -0.001163 -0.000698 0.001645 10.57884 12.27920 0.97778 -0.008097 0.000128 -0.005579 1.48518 1.82269 7.61077 0.009426 0.005568 0.002626 10.98722 12.22756 7.70591 0.008972 0.005570 -0.003967 9.87028 1.11292 11.93338 -0.004378 0.005877 0.001346 9.21402 1.89347 0.69969 -0.011592 0.004384 0.004417 13.33184 2.68397 1.65143 0.018405 0.005248 0.007055 0.47768 1.85564 12.89959 -0.002741 -0.000931 -0.009846 9.00539 4.07128 1.18159 -0.003740 -0.000044 -0.007846 7.08908 5.24573 2.23080 -0.000704 0.001820 -0.004487 8.53868 4.14103 6.12588 0.004524 0.002952 -0.009179 10.44196 2.91201 5.06714 -0.002255 0.000293 -0.003911 7.28681 9.10431 7.22502 -0.000787 0.001642 0.003310 3.17187 6.15026 7.15670 0.002719 -0.000402 -0.001734 1.13690 10.13681 9.27813 -0.014169 -0.003443 -0.003510 13.50381 12.12516 9.92660 -0.018520 0.007592 -0.000267 3.58989 0.32797 11.53487 0.009208 -0.002124 0.001462 4.76782 11.68691 11.02464 -0.006322 -0.010680 -0.005155 13.30765 3.36696 11.21442 -0.000654 0.002005 0.008330 11.58154 3.42830 9.42655 -0.014212 -0.002680 0.004352 1.17415 5.01131 6.91814 0.005175 -0.004175 0.000393 2.91545 4.39388 8.56433 -0.005123 -0.007940 -0.002350 11.87409 7.29210 3.71849 -0.002673 -0.000751 0.004225 9.78423 8.42058 8.21801 -0.000027 -0.001682 0.011880 7.83895 10.64084 2.45505 -0.005257 0.001867 -0.002029 6.41049 12.53403 1.73233 -0.001314 0.003314 -0.001767 7.89514 1.43377 5.00226 0.006182 -0.001040 0.003911 9.33564 13.00306 5.73284 0.000822 -0.004520 0.001928 4.04535 2.70046 3.04762 -0.000667 0.005457 0.000313 2.86352 3.44869 0.97601 -0.003215 0.000648 0.002267 5.90085 1.53898 12.05039 -0.007205 -0.004833 0.005159 7.10120 0.86288 0.61822 -0.002184 -0.002702 -0.000887 11.34877 6.62862 10.35033 -0.004976 -0.002978 0.000455 3.77620 2.86873 12.20847 0.001733 -0.002149 0.008578 ----------------------------------------------------------------------------------- total drift: -0.025716 -0.028897 0.043899 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6149615447 eV energy without entropy= -1428.6634567684 energy(sigma->0) = -1428.63112662 d Force = 0.2727041E-03[ 0.229E-03, 0.316E-03] d Energy = 0.2900794E-03-0.174E-04 d Force =-0.7005859E+00[-0.701E+00,-0.701E+00] d Ewald =-0.7005862E+00 0.222E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000290 1 .order -0.000273 -0.000316 -0.000229 (g-gl).g = 0.147E-02 g.g = 0.165E-02 gl.gl = 0.191E-02 g(Force) = 0.165E-02 g(Stress)= 0.000E+00 ortho =-0.171E-03 gamma = 0.76896 trial = 0.20837 opt step = 0.76023 (harmonic = 0.76023) maximal distance =0.00215494 next E = -1428.615248 (d E = -0.00058) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.3817578E-03 (-0.3173974E-01) number of electron 691.9999989 magnetization augmentation part 29.5073260 magnetization free energy = -0.142861458549E+04 energy without entropy= -0.142866305702E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 2) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) :-0.5471833E-03 (-0.6858728E-03) number of electron 691.9999989 magnetization augmentation part 29.5072717 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9463 0.9463 free energy = -0.142861513267E+04 energy without entropy= -0.142866364003E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 3) --------------------------------------- eigenvalue-minimisations : 1068 total energy-change (2. order) : 0.3852525E-04 (-0.1841214E-04) number of electron 691.9999989 magnetization augmentation part 29.5074758 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4986 0.9698 2.0273 free energy = -0.142861509415E+04 energy without entropy= -0.142866361109E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 4) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) : 0.1342945E-05 (-0.8986598E-05) number of electron 691.9999989 magnetization augmentation part 29.5074758 magnetization free energy = -0.142861509280E+04 energy without entropy= -0.142866361111E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2600 4 -57.1718 5 -55.1051 6 -55.3088 7 -55.3250 8 -55.2095 9 -57.2458 10 -57.2676 11 -55.3589 12 -54.4445 13 -54.3267 14 -55.8772 15 -54.3792 16 -54.4955 17 -55.6871 18 -54.2669 19 -54.3645 20 -55.4123 21 -54.4175 22 -54.2560 23 -57.4296 24 -55.5405 25 -55.5381 26 -57.4773 27 -55.4411 28 -55.5465 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 -54.1535 41 -54.3227 42 -55.2713 43 -54.2825 44 -54.1387 45 -57.3174 46 -55.3437 47 -55.4258 48 -57.3136 49 -55.2954 50 -55.4979 51 -55.2652 52 -55.2135 53 -56.9570 54 -57.5112 55 -55.3888 56 -54.2163 57 -54.3058 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 -55.4064 69 -55.4051 70 -57.2958 71 -55.2441 72 -55.3490 73 -55.3973 74 -55.3291 75 -57.3414 76 -57.1830 77 -55.3266 78 -54.1868 79 -54.2395 80 -55.7648 81 -54.1502 82 -54.2042 83 -56.4606 84 -55.0481 85 -55.0416 86 -56.0560 87 -55.1929 88 -54.6315 89 -57.8791 90 -55.6081 91 -55.6158 92 -57.7308 93 -55.4235 94 -55.4493 95 -55.4313 96 -55.4089 97 -57.3556 98 -57.3005 99 -55.4561 100 -54.5552 101 -54.4424 102 -55.8733 103 -54.3241 104 -54.5326 105 -55.4733 106 -53.8010 107 -53.8621 108 -53.6676 109 -53.9937 110 -54.0597 111 -70.2708 112 -70.6224 113 -70.9174 114 -70.8773 115 -70.7016 116 -70.5788 117 -70.6128 118 -70.7088 119 -71.2002 120 -70.8030 121 -77.2692 122 -75.8442 123 -75.8147 124 -75.9471 125 -76.0049 126 -76.8712 127 -76.0996 128 -76.2006 129 -76.1502 130 -76.1567 131 -77.3144 132 -76.0950 133 -75.9496 134 -75.5390 135 -75.7577 136 -77.1997 137 -75.8658 138 -76.0280 139 -76.0280 140 -75.8888 141 -77.1418 142 -76.6989 143 -76.4518 144 -76.0697 145 -75.9903 146 -37.9642 147 -38.1140 148 -37.6273 149 -37.6386 150 -37.7627 151 -37.7737 152 -37.4845 153 -37.5088 154 -37.7499 155 -37.6559 156 -38.4154 157 -38.2223 158 -37.2959 159 -37.4233 160 -36.9684 161 -37.2953 162 -37.3478 163 -37.4302 164 -37.5811 165 -37.4486 166 -38.2996 167 -38.1263 168 -37.2502 169 -37.7331 170 -37.4198 171 -37.4437 172 -37.6384 173 -37.7390 174 -38.0455 175 -37.8807 176 -38.1773 177 -38.2699 178 -37.2798 179 -37.6900 180 -37.3800 181 -37.2117 182 -37.8924 183 -38.1208 184 -38.1919 185 -37.7547 186 -38.3363 187 -38.3715 188 -37.7112 189 -37.7567 190 -37.6077 191 -37.8221 192 -36.8906 193 -37.0510 194 -37.3460 195 -37.5804 196 -39.8458 197 -36.8250 E-fermi : -0.4010 XC(G=0): -7.3470 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9907 2.00000 2 -22.6752 2.00000 3 -22.6620 2.00000 4 -22.6295 2.00000 5 -22.6219 2.00000 6 -22.5767 2.00000 7 -22.5673 2.00000 8 -22.5357 2.00000 9 -22.4655 2.00000 10 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-15.0109 2.00000 61 -14.9914 2.00000 62 -14.7848 2.00000 63 -14.7544 2.00000 64 -14.7262 2.00000 65 -14.4261 2.00000 66 -14.3387 2.00000 67 -14.2974 2.00000 68 -14.2232 2.00000 69 -14.2005 2.00000 70 -14.1787 2.00000 71 -14.0886 2.00000 72 -14.0337 2.00000 73 -13.9920 2.00000 74 -13.9755 2.00000 75 -13.9308 2.00000 76 -13.8728 2.00000 77 -13.7161 2.00000 78 -13.6474 2.00000 79 -13.4951 2.00000 80 -13.3892 2.00000 81 -13.0453 2.00000 82 -12.9231 2.00000 83 -12.8864 2.00000 84 -12.7889 2.00000 85 -12.6651 2.00000 86 -12.5692 2.00000 87 -12.5545 2.00000 88 -12.5074 2.00000 89 -12.4499 2.00000 90 -12.2892 2.00000 91 -12.1741 2.00000 92 -12.0038 2.00000 93 -11.9705 2.00000 94 -11.7456 2.00000 95 -11.7087 2.00000 96 -11.6245 2.00000 97 -11.4655 2.00000 98 -11.4526 2.00000 99 -11.3248 2.00000 100 -11.2122 2.00000 101 -11.1713 2.00000 102 -11.0740 2.00000 103 -11.0453 2.00000 104 -10.9988 2.00000 105 -10.9771 2.00000 106 -10.9029 2.00000 107 -10.8371 2.00000 108 -10.6913 2.00000 109 -10.6520 2.00000 110 -10.5732 2.00000 111 -10.5496 2.00000 112 -10.5303 2.00000 113 -10.4239 2.00000 114 -10.3798 2.00000 115 -10.3393 2.00000 116 -10.2729 2.00000 117 -10.2678 2.00000 118 -10.2052 2.00000 119 -10.1865 2.00000 120 -10.1056 2.00000 121 -10.0559 2.00000 122 -10.0067 2.00000 123 -9.9216 2.00000 124 -9.8016 2.00000 125 -9.7146 2.00000 126 -9.5734 2.00000 127 -9.4742 2.00000 128 -9.4215 2.00000 129 -9.3302 2.00000 130 -9.2204 2.00000 131 -9.1778 2.00000 132 -9.1179 2.00000 133 -9.0989 2.00000 134 -9.0442 2.00000 135 -8.9509 2.00000 136 -8.8618 2.00000 137 -8.8201 2.00000 138 -8.8041 2.00000 139 -8.7899 2.00000 140 -8.7078 2.00000 141 -8.6979 2.00000 142 -8.4678 2.00000 143 -8.4053 2.00000 144 -8.3517 2.00000 145 -8.2831 2.00000 146 -8.1406 2.00000 147 -8.1060 2.00000 148 -8.0820 2.00000 149 -8.0126 2.00000 150 -7.9055 2.00000 151 -7.8632 2.00000 152 -7.8449 2.00000 153 -7.7982 2.00000 154 -7.7883 2.00000 155 -7.7139 2.00000 156 -7.6716 2.00000 157 -7.6272 2.00000 158 -7.5735 2.00000 159 -7.5270 2.00000 160 -7.4265 2.00000 161 -7.3906 2.00000 162 -7.3454 2.00000 163 -7.2996 2.00000 164 -7.2163 2.00000 165 -7.1956 2.00000 166 -7.1595 2.00000 167 -7.1404 2.00000 168 -7.1218 2.00000 169 -7.1164 2.00000 170 -7.0999 2.00000 171 -7.0546 2.00000 172 -7.0338 2.00000 173 -7.0226 2.00000 174 -7.0036 2.00000 175 -6.9632 2.00000 176 -6.9364 2.00000 177 -6.9134 2.00000 178 -6.8898 2.00000 179 -6.8557 2.00000 180 -6.8231 2.00000 181 -6.8135 2.00000 182 -6.7958 2.00000 183 -6.7488 2.00000 184 -6.7426 2.00000 185 -6.6912 2.00000 186 -6.6861 2.00000 187 -6.6597 2.00000 188 -6.6373 2.00000 189 -6.5903 2.00000 190 -6.5732 2.00000 191 -6.5246 2.00000 192 -6.4782 2.00000 193 -6.4604 2.00000 194 -6.4395 2.00000 195 -6.3991 2.00000 196 -6.3805 2.00000 197 -6.3779 2.00000 198 -6.3556 2.00000 199 -6.3360 2.00000 200 -6.2937 2.00000 201 -6.2697 2.00000 202 -6.2270 2.00000 203 -6.1975 2.00000 204 -6.1819 2.00000 205 -6.1464 2.00000 206 -6.1270 2.00000 207 -6.1062 2.00000 208 -6.0974 2.00000 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259 -4.8191 2.00000 260 -4.7841 2.00000 261 -4.7700 2.00000 262 -4.7380 2.00000 263 -4.6950 2.00000 264 -4.6441 2.00000 265 -4.6307 2.00000 266 -4.5635 2.00000 267 -4.4928 2.00000 268 -4.4007 2.00000 269 -4.3431 2.00000 270 -4.3175 2.00000 271 -4.2950 2.00000 272 -4.1470 2.00000 273 -4.1459 2.00000 274 -4.1117 2.00000 275 -4.0809 2.00000 276 -3.9934 2.00000 277 -3.9925 2.00000 278 -3.8706 2.00000 279 -3.8167 2.00000 280 -3.7137 2.00000 281 -3.6086 2.00000 282 -3.5668 2.00000 283 -3.4534 2.00000 284 -3.4459 2.00000 285 -3.4250 2.00000 286 -3.4082 2.00000 287 -3.2707 2.00000 288 -3.1375 2.00000 289 -3.0659 2.00000 290 -2.9884 2.00000 291 -2.9349 2.00000 292 -2.9075 2.00000 293 -2.8738 2.00000 294 -2.8719 2.00000 295 -2.8492 2.00000 296 -2.8130 2.00000 297 -2.7856 2.00000 298 -2.7566 2.00000 299 -2.7448 2.00000 300 -2.6833 2.00000 301 -2.6386 2.00000 302 -2.6286 2.00000 303 -2.6013 2.00000 304 -2.5639 2.00000 305 -2.5168 2.00000 306 -2.4948 2.00000 307 -2.4755 2.00000 308 -2.3925 2.00000 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units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3729.21940 114.21013 -2964.23960 -196.53598 2265.73695 1120.50988 Hartree 6050.09542 9693.45305 6536.33891 -317.92416 1157.44683 205.41365 E(xc) -2772.35760 -2774.44284 -2772.16245 0.98017 5.80382 4.90427 Local -10949.18255-18531.43390-12260.99297 541.18902 -3351.59127 -1246.18514 n-local -1260.11846 -1258.59338 -1257.75328 -8.15741 0.02128 -5.24124 augment 137.07234 139.35856 140.81981 -0.37060 2.26696 0.25491 Kinetic 11608.03442 11705.13714 11662.87649 -16.94595 -81.14471 -75.16656 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.8614411 -16.4968599 -19.2987129 2.2350911 -1.4601407 4.4897647 in kB -12.9533170 -10.7589904 -12.5863145 1.4576910 -0.9522806 2.9281533 external PRESSURE = -12.0995407 kB Pullay stress = 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3.44878 0.97711 -0.004400 0.001547 0.002195 5.89979 1.53805 12.05035 -0.007140 -0.004345 0.004924 7.10092 0.86228 0.61774 -0.012632 0.003749 -0.000583 11.34878 6.62780 10.35038 -0.000292 -0.000754 0.004264 3.77546 2.86848 12.20926 0.003074 -0.002813 0.009753 ----------------------------------------------------------------------------------- total drift: -0.023664 -0.024163 0.066411 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6150928041 eV energy without entropy= -1428.6636111110 energy(sigma->0) = -1428.63126557 d Force = 0.7413811E-04[-0.459E-03, 0.608E-03] d Energy = 0.1312593E-03-0.571E-04 d Force =-0.1856131E+01[-0.186E+01,-0.186E+01] d Ewald =-0.1856132E+01 0.188E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.3324463E-04 (-0.5868415E-02) number of electron 691.9999989 magnetization augmentation part 29.5077831 magnetization free energy = -0.142861506090E+04 energy without entropy= -0.142866359093E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 2) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) :-0.9974762E-04 (-0.1279034E-03) number of electron 691.9999989 magnetization augmentation part 29.5077946 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9229 0.9229 free energy = -0.142861516065E+04 energy without entropy= -0.142866367741E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 3) --------------------------------------- eigenvalue-minimisations : 868 total energy-change (2. order) : 0.8698669E-05 (-0.3291143E-05) number of electron 691.9999989 magnetization augmentation part 29.5077946 magnetization free energy = -0.142861515195E+04 energy without entropy= -0.142866366124E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2595 4 -57.1723 5 -55.1048 6 -55.3087 7 -55.3250 8 -55.2095 9 -57.2462 10 -57.2674 11 -55.3588 12 -54.4443 13 -54.3264 14 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0.062163 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6151519513 eV energy without entropy= -1428.6636612369 energy(sigma->0) = -1428.63132171 d Force = 0.8398762E-04[-0.297E-04, 0.198E-03] d Energy = 0.5914727E-04 0.248E-04 d Force = 0.7991903E+00[ 0.799E+00, 0.799E+00] d Ewald = 0.7991900E+00 0.302E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1779607E-03 (-0.6118422E-02) number of electron 691.9999989 magnetization augmentation part 29.5079336 magnetization free energy = -0.142861533861E+04 energy without entropy= -0.142866388164E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 2) --------------------------------------- eigenvalue-minimisations : 996 total energy-change (2. order) :-0.1156673E-03 (-0.1404115E-03) number of electron 691.9999989 magnetization augmentation part 29.5079586 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9124 0.9124 free energy = -0.142861545428E+04 energy without entropy= -0.142866400933E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 3) --------------------------------------- eigenvalue-minimisations : 852 total energy-change (2. order) : 0.8790012E-05 (-0.3156610E-05) number of electron 691.9999989 magnetization augmentation part 29.5079586 magnetization free energy = -0.142861544549E+04 energy without entropy= -0.142866401776E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1515 2 -55.2425 3 -55.2591 4 -57.1719 5 -55.1042 6 -55.3082 7 -55.3245 8 -55.2096 9 -57.2463 10 -57.2675 11 -55.3588 12 -54.4443 13 -54.3265 14 -55.8767 15 -54.3787 16 -54.4950 17 -55.6875 18 -54.2670 19 -54.3643 20 -55.4121 21 -54.4179 22 -54.2564 23 -57.4308 24 -55.5412 25 -55.5387 26 -57.4763 27 -55.4414 28 -55.5466 29 -55.5131 30 -55.3627 31 -57.4090 32 -57.4539 33 -55.3279 34 -54.1329 35 -54.0854 36 -55.4438 37 -53.8948 38 -54.1566 39 -55.5863 40 -54.1538 41 -54.3226 42 -55.2712 43 -54.2823 44 -54.1384 45 -57.3179 46 -55.3441 47 -55.4264 48 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129 -76.1504 130 -76.1577 131 -77.3129 132 -76.0954 133 -75.9483 134 -75.5388 135 -75.7608 136 -77.1987 137 -75.8669 138 -76.0306 139 -76.0257 140 -75.8900 141 -77.1411 142 -76.6999 143 -76.4529 144 -76.0703 145 -75.9904 146 -37.9642 147 -38.1156 148 -37.6278 149 -37.6384 150 -37.7614 151 -37.7720 152 -37.4862 153 -37.5087 154 -37.7517 155 -37.6563 156 -38.4146 157 -38.2235 158 -37.2940 159 -37.4225 160 -36.9698 161 -37.2931 162 -37.3475 163 -37.4309 164 -37.5836 165 -37.4489 166 -38.2982 167 -38.1279 168 -37.2518 169 -37.7325 170 -37.4188 171 -37.4451 172 -37.6381 173 -37.7387 174 -38.0444 175 -37.8794 176 -38.1769 177 -38.2704 178 -37.2818 179 -37.6884 180 -37.3796 181 -37.2115 182 -37.8888 183 -38.1175 184 -38.1925 185 -37.7530 186 -38.3363 187 -38.3722 188 -37.7116 189 -37.7552 190 -37.6075 191 -37.8222 192 -36.8931 193 -37.0510 194 -37.3469 195 -37.5820 196 -39.8451 197 -36.8253 E-fermi : -0.4010 XC(G=0): -7.3470 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band 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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 -3729.35327 114.28948 -2963.94306 -196.84285 2265.85022 1120.06948 Hartree 6050.15792 9693.53706 6536.42257 -317.94048 1157.45706 205.28071 E(xc) -2772.36472 -2774.44908 -2772.16804 0.97921 5.80408 4.90315 Local -10949.13027-18531.57335-12261.33748 541.43859 -3351.69170 -1245.68784 n-local -1260.12476 -1258.60335 -1257.77281 -8.15821 0.01648 -5.24777 augment 137.07606 139.36003 140.82102 -0.36953 2.26634 0.25658 Kinetic 11608.08838 11705.14929 11662.89442 -16.90420 -81.15228 -75.11066 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- 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6.70348 -0.003216 0.004966 0.000568 7.54625 0.08762 7.71914 -0.005621 0.005444 0.000620 3.63569 1.73035 8.50478 0.006934 -0.004119 -0.003020 2.60789 13.15900 7.49567 -0.006310 -0.000678 -0.002685 5.41537 6.20375 9.68843 0.000334 0.001487 -0.003015 8.97277 3.29977 11.86104 -0.003009 0.000924 -0.000462 10.33396 7.69376 0.77312 0.004629 0.009171 0.002557 12.08324 9.42760 0.84821 0.003786 0.003535 0.004809 10.21166 11.48410 11.03517 0.003892 -0.003030 -0.006707 8.46805 9.74121 10.92448 0.005434 -0.002685 -0.004787 1.23988 11.83676 0.10068 0.008595 -0.000337 0.001545 1.80818 12.53017 2.41676 -0.006406 -0.003439 0.007838 11.14194 13.07177 3.24708 0.010015 -0.004767 -0.008087 10.57892 12.27941 0.97790 -0.003608 0.000236 -0.007363 1.48594 1.82205 7.61115 0.004655 0.002416 0.000187 10.98745 12.22724 7.70565 0.005876 0.005963 -0.002949 9.86976 1.11317 11.93277 -0.000904 0.007588 0.004602 9.21360 1.89409 0.69879 -0.016710 0.003107 0.005935 13.33180 2.68429 1.65146 0.004766 -0.000211 -0.002333 0.47746 1.85570 12.89975 -0.005796 -0.001010 -0.009298 9.00464 4.07125 1.18084 -0.005439 0.001740 -0.003969 7.08822 5.24635 2.23106 0.003502 -0.001448 0.000467 8.53867 4.14163 6.12588 0.005887 0.001837 -0.006680 10.44176 2.91231 5.06611 0.007017 -0.005437 0.005071 7.28614 9.10453 7.22544 0.000423 -0.000080 0.000499 3.17153 6.15003 7.15642 0.002567 -0.000790 -0.002011 1.13561 10.13646 9.27669 -0.003318 0.009228 0.005715 13.50316 12.12488 9.92592 -0.014889 0.009017 0.001403 3.58980 0.32741 11.53459 0.003655 -0.006740 -0.001684 4.76717 11.68613 11.02364 -0.006695 -0.008769 -0.003264 13.30866 3.36726 11.21426 -0.001174 0.003291 0.011750 11.58208 3.42845 9.42668 -0.002266 0.000487 0.001275 1.17435 5.01111 6.91749 0.004255 -0.003048 -0.003243 2.91509 4.39303 8.56314 0.017069 -0.002896 -0.007957 11.87320 7.29202 3.71868 -0.000844 -0.000786 -0.000064 9.78406 8.42047 8.21853 0.003027 -0.002253 0.006016 7.83897 10.64019 2.45567 -0.005766 0.007360 0.000482 6.41062 12.53415 1.73254 -0.000799 0.002721 -0.002109 7.89548 1.43387 5.00251 0.006752 -0.002581 0.002759 9.33570 13.00254 5.73336 -0.000948 -0.003495 0.000583 4.04637 2.70085 3.04862 0.004944 0.002261 -0.013632 2.86389 3.44879 0.97710 -0.003785 0.001373 0.001986 5.89975 1.53804 12.05040 -0.006909 -0.004797 0.002676 7.10085 0.86231 0.61775 -0.008711 0.001359 -0.000347 11.34876 6.62781 10.35041 0.001611 -0.001063 0.006426 3.77552 2.86847 12.20933 0.001999 -0.002471 0.008925 ----------------------------------------------------------------------------------- total drift: -0.019887 -0.024986 0.044831 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6154454880 eV energy without entropy= -1428.6640177606 energy(sigma->0) = -1428.63163625 d Force = 0.2971013E-03[ 0.222E-03, 0.372E-03] d Energy = 0.2935366E-03 0.356E-05 d Force =-0.1041206E+01[-0.104E+01,-0.104E+01] d Ewald =-0.1041205E+01-0.727E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000294 1 .order -0.000297 -0.000372 -0.000222 (g-gl).g = 0.175E-02 g.g = 0.169E-02 gl.gl = 0.165E-02 g(Force) = 0.169E-02 g(Stress)= 0.000E+00 ortho = 0.125E-03 gamma = 1.06285 trial = 0.20444 opt step = 0.50845 (harmonic = 0.50845) maximal distance =0.00164452 next E = -1428.615614 (d E = -0.00046) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.5004433E-04 (-0.1327129E-01) number of electron 691.9999990 magnetization augmentation part 29.5084152 magnetization free energy = -0.142861540423E+04 energy without entropy= -0.142866403889E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 2) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) :-0.2239821E-03 (-0.2834982E-03) number of electron 691.9999990 magnetization augmentation part 29.5084165 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0078 1.0078 free energy = -0.142861562822E+04 energy without entropy= -0.142866431262E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 3) --------------------------------------- eigenvalue-minimisations : 1060 total energy-change (2. order) : 0.1594715E-04 (-0.7841061E-05) number of electron 691.9999990 magnetization augmentation part 29.5084848 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5048 0.9960 2.0137 free energy = -0.142861561227E+04 energy without entropy= -0.142866432183E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 4) --------------------------------------- eigenvalue-minimisations : 828 total energy-change (2. order) : 0.3388268E-06 (-0.3164961E-05) number of electron 691.9999990 magnetization augmentation part 29.5084848 magnetization free energy = -0.142861561193E+04 energy without entropy= -0.142866434858E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2433 3 -55.2600 4 -57.1724 5 -55.1053 6 -55.3091 7 -55.3253 8 -55.2100 9 -57.2460 10 -57.2680 11 -55.3580 12 -54.4438 13 -54.3259 14 -55.8758 15 -54.3780 16 -54.4944 17 -55.6867 18 -54.2668 19 -54.3643 20 -55.4119 21 -54.4174 22 -54.2556 23 -57.4308 24 -55.5404 25 -55.5384 26 -57.4750 27 -55.4410 28 -55.5462 29 -55.5128 30 -55.3618 31 -57.4090 32 -57.4538 33 -55.3288 34 -54.1340 35 -54.0862 36 -55.4447 37 -53.8953 38 -54.1575 39 -55.5872 40 -54.1545 41 -54.3235 42 -55.2724 43 -54.2836 44 -54.1395 45 -57.3182 46 -55.3441 47 -55.4268 48 -57.3136 49 -55.2965 50 -55.4988 51 -55.2663 52 -55.2136 53 -56.9574 54 -57.5102 55 -55.3891 56 -54.2169 57 -54.3066 58 -55.7155 59 -54.1920 60 -54.2906 61 -55.9980 62 -54.4048 63 -54.5797 64 -55.4217 65 -54.6833 66 -54.5259 67 -57.2348 68 -55.4049 69 -55.4039 70 -57.2949 71 -55.2422 72 -55.3471 73 -55.3968 74 -55.3278 75 -57.3389 76 -57.1824 77 -55.3250 78 -54.1862 79 -54.2389 80 -55.7640 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 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167 -38.1290 168 -37.2521 169 -37.7326 170 -37.4168 171 -37.4468 172 -37.6378 173 -37.7365 174 -38.0442 175 -37.8815 176 -38.1765 177 -38.2692 178 -37.2783 179 -37.6847 180 -37.3790 181 -37.2123 182 -37.8873 183 -38.1140 184 -38.1916 185 -37.7533 186 -38.3374 187 -38.3707 188 -37.7114 189 -37.7552 190 -37.6074 191 -37.8214 192 -36.8923 193 -37.0518 194 -37.3491 195 -37.5822 196 -39.8420 197 -36.8258 E-fermi : -0.4020 XC(G=0): -7.3470 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9934 2.00000 2 -22.6743 2.00000 3 -22.6610 2.00000 4 -22.6275 2.00000 5 -22.6224 2.00000 6 -22.5794 2.00000 7 -22.5651 2.00000 8 -22.5366 2.00000 9 -22.4723 2.00000 10 -22.4465 2.00000 11 -22.4096 2.00000 12 -22.4009 2.00000 13 -22.3570 2.00000 14 -22.2952 2.00000 15 -22.2243 2.00000 16 -22.1058 2.00000 17 -22.0911 2.00000 18 -21.9803 2.00000 19 -21.9337 2.00000 20 -21.8955 2.00000 21 -21.8884 2.00000 22 -21.8737 2.00000 23 -21.7993 2.00000 24 -21.7405 2.00000 25 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1157.21110 205.51725 E(xc) -2772.36821 -2774.45348 -2772.17013 0.97883 5.80431 4.90279 Local -10951.51205-18532.39388-12261.22222 541.08906 -3351.23062 -1246.06620 n-local -1260.11977 -1258.60442 -1257.78046 -8.15352 0.02169 -5.25089 augment 137.07837 139.36591 140.82264 -0.36983 2.26536 0.25652 Kinetic 11608.05502 11705.25139 11662.89272 -16.89757 -81.16379 -75.08574 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.8410384 -16.3898933 -19.2467426 2.1743265 -1.4275517 4.4156545 in kB -12.9400106 -10.6892285 -12.5524203 1.4180613 -0.9310266 2.8798199 external PRESSURE = -12.0605532 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 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-.129E+02 0.202E+02 -.224E+02 0.293E+01 -.182E+01 0.484E+01 0.504E-03 -.254E-03 0.542E-03 ----------------------------------------------------------------------------------------------- 0.887E+01 0.515E+01 0.604E+02 -.114E-11 -.391E-13 0.757E-12 -.886E+01 -.514E+01 -.603E+02 -.264E-01 -.257E-01 -.229E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.67091 5.98859 11.87907 -0.008882 -0.010170 -0.004708 0.30134 6.68567 12.47467 0.004593 -0.005435 0.006183 0.39010 7.95890 11.89363 0.005895 0.005500 0.001565 12.84764 8.07431 10.86343 -0.001966 -0.019016 0.007906 1.31559 8.90171 12.32622 0.004348 -0.002811 0.003470 2.12945 8.48641 13.37385 -0.004674 0.002780 -0.004581 2.05427 7.20412 0.46593 -0.005630 0.000229 -0.004059 1.14392 6.25227 0.02246 -0.001233 0.001222 0.002110 2.90520 7.17489 1.68295 0.000848 -0.009601 0.004614 3.02420 9.31751 0.74355 -0.001031 -0.001810 -0.002930 3.67130 9.07041 3.10954 0.005032 0.002082 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----------------------------------------------------------------------------------- total drift: -0.018034 -0.014806 0.060864 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6156119298 eV energy without entropy= -1428.6643485785 energy(sigma->0) = -1428.63185748 d Force = 0.1452368E-03[-0.402E-04, 0.331E-03] d Energy = 0.1664418E-03-0.212E-04 d Force =-0.1548559E+01[-0.155E+01,-0.155E+01] d Ewald =-0.1548559E+01 0.325E-09 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1763671E-03 (-0.6839667E-02) number of electron 691.9999990 magnetization augmentation part 29.5084186 magnetization free energy = -0.142861578864E+04 energy without entropy= -0.142866457494E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 2) --------------------------------------- eigenvalue-minimisations : 988 total energy-change (2. order) :-0.1173574E-03 (-0.1450570E-03) number of electron 691.9999990 magnetization augmentation part 29.5081858 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9392 0.9392 free energy = -0.142861590599E+04 energy without entropy= -0.142866468418E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 3) --------------------------------------- eigenvalue-minimisations : 884 total energy-change (2. order) : 0.8079820E-05 (-0.3442107E-05) number of electron 691.9999990 magnetization augmentation part 29.5081858 magnetization free energy = -0.142861589791E+04 energy without entropy= -0.142866470453E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.3086 7 -55.3249 8 -55.2100 9 -57.2462 10 -57.2678 11 -55.3577 12 -54.4435 13 -54.3257 14 -55.8755 15 -54.3775 16 -54.4939 17 -55.6864 18 -54.2664 19 -54.3637 20 -55.4111 21 -54.4174 22 -54.2553 23 -57.4309 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 -57.4539 33 -55.3285 34 -54.1342 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-75.10237 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.9088042 -16.4081216 -19.2893046 2.1772574 -1.4206883 4.4025874 in kB -12.9842064 -10.7011167 -12.5801786 1.4199727 -0.9265504 2.8712977 external PRESSURE = -12.0885006 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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7.17730 -0.005217 0.000328 0.003827 3.18083 8.49647 8.93431 -0.010480 -0.006156 0.004262 5.13659 9.75973 9.04112 0.006974 -0.010022 -0.010298 3.07055 10.78730 10.00814 -0.010202 -0.002741 -0.007636 1.70630 10.93831 9.73574 -0.007599 0.005291 -0.001465 1.03321 12.10543 10.08934 -0.009366 -0.015728 -0.012358 1.73273 13.18652 10.63334 0.005426 -0.011066 0.000049 3.06361 12.99328 11.01860 0.005195 0.000461 0.003348 3.72540 11.79910 10.73241 0.002642 -0.007832 -0.000207 1.50220 3.63454 10.04426 -0.019772 -0.001011 -0.022465 0.09921 3.06485 10.20412 0.001286 -0.005896 -0.005206 12.63928 3.59396 9.21862 -0.017910 -0.001485 0.004863 13.03375 4.30928 8.13904 -0.013233 -0.009463 0.011401 0.90404 4.52977 7.85683 0.012017 0.003674 0.000376 1.86304 4.17943 8.74420 -0.004651 -0.001936 -0.003651 11.14441 5.87625 7.93440 -0.005394 0.000901 -0.002694 10.92838 6.99942 7.01704 -0.002416 0.002317 0.003976 11.57144 6.71523 5.80348 -0.004119 0.005548 0.004603 12.36336 5.47283 5.99014 -0.008480 0.005455 0.001638 11.44025 7.54038 4.68869 0.003793 -0.008136 0.004800 10.67907 8.68477 4.90472 -0.002352 0.000338 0.009282 10.15477 9.01448 6.15670 0.002884 -0.004868 0.007161 10.23747 8.17813 7.25767 0.000683 -0.004019 0.004642 9.37269 10.25986 6.03304 0.001319 -0.000490 0.005892 10.14602 9.66973 3.92733 0.002015 0.002028 -0.000288 8.65674 11.69474 4.15113 -0.003149 0.000333 -0.004297 7.86087 11.58011 3.00697 0.002460 -0.000646 0.007007 7.06663 12.65059 2.59436 0.001012 0.000761 0.000295 7.07105 0.36807 3.33959 -0.000674 -0.000157 -0.000922 7.91094 0.49586 4.45146 0.001553 -0.001657 0.000818 8.70433 12.90660 4.85268 0.003906 -0.006204 0.004126 5.61747 1.72503 1.94618 -0.001458 0.003034 0.005519 4.42958 2.45313 2.05768 -0.001280 0.005191 0.001454 3.78195 2.86464 0.89555 -0.001695 0.001898 0.009660 4.29946 2.54400 13.10743 -0.006673 0.000504 0.001957 5.48378 1.81252 13.02037 0.001727 -0.004029 0.013259 6.16249 1.40991 0.69953 0.005123 -0.003064 -0.006135 12.13057 6.88121 10.96369 -0.001738 -0.001854 -0.004163 3.40667 8.49274 1.83751 -0.001083 0.002252 -0.001638 6.21410 2.15289 8.84253 -0.003135 -0.008625 0.003437 8.45568 7.44677 12.35319 0.002265 -0.003081 -0.002134 13.45395 13.01249 4.39353 -0.005884 -0.011222 -0.015361 12.34641 1.05550 10.90232 -0.024355 -0.008740 0.013318 6.75623 5.63221 4.89998 -0.011192 -0.009468 0.004960 3.77881 9.66557 9.47277 -0.013538 -0.002505 0.001871 12.11240 5.04219 7.33825 0.009650 -0.001817 0.000267 9.35219 10.57682 4.67127 -0.001694 0.007480 -0.001754 3.80933 11.10625 6.71422 0.001980 -0.003429 -0.006744 12.24526 4.86657 12.12448 0.011097 0.003946 0.004384 12.60709 8.97700 10.07454 0.001773 0.005491 -0.002435 3.10399 6.24686 2.45231 -0.004555 -0.002950 -0.001127 3.33010 10.49109 0.60354 -0.001887 -0.004392 -0.002921 12.31653 11.47064 12.63911 0.000390 -0.004195 -0.005033 7.79670 1.05147 10.18720 0.003483 -0.014051 0.008480 4.82093 3.82947 7.99078 0.013224 -0.000259 0.002791 9.80957 5.74534 13.27306 -0.000264 0.003034 0.000820 6.54443 8.42940 11.38662 0.005212 0.011895 -0.007006 10.97685 2.78078 2.61056 -0.012937 0.002774 -0.004098 11.99762 11.29246 5.04486 0.002372 0.000003 -0.004504 1.51133 1.25983 4.57872 0.004492 -0.002466 0.003843 10.40984 13.32215 10.30446 0.006620 0.007129 0.000215 2.27261 3.69796 11.00855 0.020559 -0.004667 0.007755 1.22955 1.00243 10.84491 -0.022646 0.014002 -0.001569 4.74697 4.42653 5.11449 -0.001286 -0.010095 -0.003789 8.22042 7.44224 4.89308 0.010865 0.007932 -0.004728 2.04284 8.09389 9.14741 0.012827 0.000231 -0.005749 5.94748 10.60109 9.38104 0.000959 0.017559 0.007263 6.24318 1.43975 3.14704 0.003086 0.004206 -0.010477 10.59684 5.67140 9.01647 -0.003359 -0.010683 -0.000392 13.11216 4.91074 5.21063 0.000774 -0.007467 -0.004193 8.81140 10.87423 6.93700 0.002299 -0.006271 0.000959 10.29186 9.69323 2.72015 -0.001330 -0.002743 -0.010751 1.35795 9.90864 11.91696 0.001327 -0.008526 -0.001662 1.04825 5.26720 0.48025 -0.001893 -0.001731 0.002438 5.24616 10.35606 2.40507 -0.001906 -0.004215 0.013572 5.41781 11.61848 4.53758 -0.010735 -0.003873 0.002524 2.23553 9.22636 6.19201 -0.003424 0.008080 -0.001528 2.07865 7.95168 4.06316 0.002496 0.003513 -0.000091 6.52416 11.57261 6.70373 -0.006011 0.006455 0.001022 7.54631 0.08805 7.72018 -0.009242 0.006361 0.000333 3.63530 1.73066 8.50536 0.006484 -0.002346 -0.002074 2.60808 13.15941 7.49556 -0.008509 -0.002180 -0.003298 5.41627 6.20445 9.68759 0.003281 -0.001359 -0.000959 8.97225 3.29990 11.86156 0.005717 -0.005684 0.005045 10.33421 7.69431 0.77362 0.005027 0.016294 -0.003650 12.08352 9.42849 0.84865 0.000081 0.002769 0.000862 10.21335 11.48386 11.03405 0.003157 -0.002195 -0.008255 8.46975 9.74050 10.92302 0.010510 -0.002138 -0.001042 1.24077 11.83602 0.10108 0.000044 0.001697 0.004542 1.80824 12.52917 2.41736 -0.008267 -0.003090 0.006085 11.14177 13.07197 3.24688 0.009593 -0.003622 -0.005894 10.57891 12.27963 0.97785 -0.001195 0.000754 -0.008623 1.48683 1.82145 7.61154 -0.006132 -0.005067 -0.000932 10.98783 12.22705 7.70531 -0.006088 -0.000848 -0.001705 9.86920 1.11361 11.93226 0.000662 0.005881 0.000672 9.21277 1.89480 0.69799 -0.010627 0.001306 0.003133 13.33187 2.68462 1.65144 -0.007858 -0.005291 -0.010072 0.47707 1.85575 12.89970 -0.004429 -0.002133 -0.010439 9.00374 4.07125 1.17998 -0.006846 0.002955 0.005282 7.08742 5.24696 2.23134 0.006922 -0.004469 0.002988 8.53881 4.14230 6.12572 0.007476 -0.000051 -0.003042 10.44173 2.91249 5.06516 0.008392 -0.005691 0.007773 7.28546 9.10477 7.22589 0.001398 0.000427 -0.000467 3.17124 6.14977 7.15609 -0.002136 -0.004188 -0.002153 1.13419 10.13631 9.27533 0.004588 0.012596 0.010176 13.50212 12.12479 9.92525 0.000737 0.008089 0.004272 3.58979 0.32667 11.53425 0.001455 -0.006900 -0.001456 4.76633 11.68512 11.02254 -0.001803 -0.007270 0.000471 13.30966 3.36766 11.21438 0.004258 0.000589 -0.000266 11.58259 3.42861 9.42685 0.013419 0.003391 -0.001505 1.17466 5.01084 6.91672 0.002534 -0.001745 -0.007137 2.91512 4.39209 8.56173 0.020848 -0.000394 -0.010963 11.87226 7.29192 3.71888 0.001167 -0.000411 -0.004957 9.78394 8.42031 8.21921 0.004871 -0.002026 0.002082 7.83885 10.63971 2.45632 -0.005919 0.008875 0.001240 6.41075 12.53434 1.73271 0.003782 0.001742 0.002513 7.89599 1.43392 5.00282 0.006678 -0.003867 0.001285 9.33575 13.00193 5.73392 -0.001576 -0.001324 0.001246 4.04753 2.70130 3.04932 0.004780 0.002819 -0.011076 2.86419 3.44892 0.97826 -0.003088 0.001431 0.001410 5.89846 1.53696 12.05048 -0.006306 -0.004612 -0.001615 7.10028 0.86176 0.61725 -0.004304 -0.000805 -0.000477 11.34879 6.62695 10.35064 0.007428 0.000143 0.011898 3.77485 2.86814 12.21042 -0.001536 -0.000846 0.003836 ----------------------------------------------------------------------------------- total drift: -0.018479 -0.012521 0.043617 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6158979134 eV energy without entropy= -1428.6647045340 energy(sigma->0) = -1428.63216679 d Force = 0.2711811E-03[ 0.235E-03, 0.307E-03] d Energy = 0.2859836E-03-0.148E-04 d Force =-0.5783971E+00[-0.578E+00,-0.579E+00] d Ewald =-0.5783974E+00 0.311E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000286 1 .order -0.000271 -0.000307 -0.000235 (g-gl).g = 0.193E-02 g.g = 0.181E-02 gl.gl = 0.169E-02 g(Force) = 0.181E-02 g(Stress)= 0.000E+00 ortho =-0.132E-03 gamma = 1.14653 trial = 0.18562 opt step = 0.74249 (harmonic = 0.79013) maximal distance =0.00303276 next E = -1428.616266 (d E = -0.00065) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.7219145E-03 (-0.6105968E-01) number of electron 691.9999992 magnetization augmentation part 29.5079471 magnetization free energy = -0.142861518408E+04 energy without entropy= -0.142866401977E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 2) --------------------------------------- eigenvalue-minimisations : 988 total energy-change (2. order) :-0.1005367E-02 (-0.1265547E-02) number of electron 691.9999992 magnetization augmentation part 29.5074127 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9636 0.9636 free energy = -0.142861618945E+04 energy without entropy= -0.142866502042E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 3) --------------------------------------- eigenvalue-minimisations : 1076 total energy-change (2. order) : 0.7069940E-04 (-0.3248326E-04) number of electron 691.9999992 magnetization augmentation part 29.5075070 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4847 0.9766 1.9929 free energy = -0.142861611875E+04 energy without entropy= -0.142866499146E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 4) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) :-0.1322202E-05 (-0.1646081E-04) number of electron 691.9999992 magnetization augmentation part 29.5076107 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3706 2.2769 0.9174 0.9174 free energy = -0.142861612007E+04 energy without entropy= -0.142866492494E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 5) --------------------------------------- eigenvalue-minimisations : 716 total energy-change (2. order) :-0.3126188E-06 (-0.2823998E-05) number of electron 691.9999992 magnetization augmentation part 29.5076107 magnetization free energy = -0.142861612038E+04 energy without entropy= -0.142866500479E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2442 3 -55.2614 4 -57.1734 5 -55.1057 6 -55.3094 7 -55.3256 8 -55.2100 9 -57.2462 10 -57.2681 11 -55.3562 12 -54.4420 13 -54.3239 14 -55.8740 15 -54.3760 16 -54.4928 17 -55.6859 18 -54.2657 19 -54.3625 20 -55.4103 21 -54.4165 22 -54.2547 23 -57.4306 24 -55.5419 25 -55.5396 26 -57.4737 27 -55.4420 28 -55.5471 29 -55.5140 30 -55.3626 31 -57.4097 32 -57.4541 33 -55.3299 34 -54.1358 35 -54.0866 36 -55.4462 37 -53.8959 38 -54.1585 39 -55.5884 40 -54.1542 41 -54.3219 42 -55.2709 43 -54.2825 44 -54.1392 45 -57.3181 46 -55.3465 47 -55.4297 48 -57.3136 49 -55.2995 50 -55.5005 51 -55.2689 52 -55.2153 53 -56.9577 54 -57.5099 55 -55.3878 56 -54.2155 57 -54.3065 58 -55.7157 59 -54.1921 60 -54.2896 61 -55.9992 62 -54.4077 63 -54.5811 64 -55.4235 65 -54.6850 66 -54.5277 67 -57.2359 68 -55.4052 69 -55.4050 70 -57.2958 71 -55.2426 72 -55.3472 73 -55.3975 74 -55.3281 75 -57.3368 76 -57.1797 77 -55.3236 78 -54.1859 79 -54.2393 80 -55.7641 81 -54.1483 82 -54.2001 83 -56.4565 84 -55.0470 85 -55.0425 86 -56.0567 87 -55.1929 88 -54.6306 89 -57.8812 90 -55.6100 91 -55.6174 92 -57.7304 93 -55.4243 94 -55.4501 95 -55.4329 96 -55.4109 97 -57.3546 98 -57.3017 99 -55.4558 100 -54.5551 101 -54.4432 102 -55.8736 103 -54.3248 104 -54.5323 105 -55.4731 106 -53.8005 107 -53.8618 108 -53.6662 109 -53.9935 110 -54.0587 111 -70.2715 112 -70.6231 113 -70.9142 114 -70.8807 115 -70.6993 116 -70.5760 117 -70.6141 118 -70.7046 119 -71.2017 120 -70.8048 121 -77.2661 122 -75.8442 123 -75.8156 124 -75.9484 125 -76.0050 126 -76.8762 127 -76.1033 128 -76.1943 129 -76.1502 130 -76.1563 131 -77.3154 132 -76.0965 133 -75.9488 134 -75.5415 135 -75.7558 136 -77.1980 137 -75.8671 138 -76.0292 139 -76.0223 140 -75.8845 141 -77.1412 142 -76.7021 143 -76.4505 144 -76.0698 145 -75.9912 146 -37.9622 147 -38.1178 148 -37.6269 149 -37.6333 150 -37.7587 151 -37.7712 152 -37.4871 153 -37.5068 154 -37.7516 155 -37.6576 156 -38.4146 157 -38.2312 158 -37.2891 159 -37.4225 160 -36.9738 161 -37.2913 162 -37.3462 163 -37.4315 164 -37.5882 165 -37.4492 166 -38.2951 167 -38.1400 168 -37.2545 169 -37.7263 170 -37.4152 171 -37.4455 172 -37.6359 173 -37.7354 174 -38.0468 175 -37.8789 176 -38.1773 177 -38.2741 178 -37.2786 179 -37.6793 180 -37.3815 181 -37.2142 182 -37.8804 183 -38.1130 184 -38.1942 185 -37.7459 186 -38.3392 187 -38.3705 188 -37.7113 189 -37.7525 190 -37.6077 191 -37.8229 192 -36.8989 193 -37.0504 194 -37.3485 195 -37.5877 196 -39.8433 197 -36.8289 E-fermi : -0.4006 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 -22.6729 2.00000 3 -22.6621 2.00000 4 -22.6267 2.00000 5 -22.6251 2.00000 6 -22.5775 2.00000 7 -22.5640 2.00000 8 -22.5379 2.00000 9 -22.4666 2.00000 10 -22.4470 2.00000 11 -22.4078 2.00000 12 -22.4027 2.00000 13 -22.3543 2.00000 14 -22.3029 2.00000 15 -22.2241 2.00000 16 -22.1030 2.00000 17 -22.0861 2.00000 18 -21.9807 2.00000 19 -21.9355 2.00000 20 -21.8982 2.00000 21 -21.8818 2.00000 22 -21.8718 2.00000 23 -21.8038 2.00000 24 -21.7382 2.00000 25 -21.4858 2.00000 26 -20.2794 2.00000 27 -19.9527 2.00000 28 -19.8934 2.00000 29 -19.8783 2.00000 30 -19.7743 2.00000 31 -19.7370 2.00000 32 -19.7355 2.00000 33 -19.7049 2.00000 34 -19.6558 2.00000 35 -19.3824 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7.99064 0.002398 0.010524 -0.002803 9.80990 5.74627 13.27285 -0.007186 0.005218 -0.005612 6.54567 8.43018 11.38399 0.021687 -0.011412 -0.000338 10.97588 2.78066 2.60968 -0.025159 0.012573 0.015850 11.99690 11.29277 5.04445 -0.002950 -0.008616 -0.001721 1.51228 1.25858 4.57891 0.004344 0.002895 0.008649 10.40993 13.32222 10.30424 -0.012031 -0.001968 -0.001288 2.27442 3.69572 11.00663 -0.003740 -0.005390 -0.039793 1.22919 1.00184 10.84463 -0.024162 0.011590 -0.003658 4.74683 4.42611 5.11501 -0.002257 -0.009488 -0.006170 8.22043 7.44203 4.89369 -0.014865 -0.006651 0.005068 2.04253 8.09396 9.14729 -0.012435 -0.013688 -0.004537 5.94672 10.60189 9.37973 -0.030684 -0.021100 -0.008292 6.24480 1.44045 3.14663 0.010081 -0.005093 -0.005266 10.59695 5.67140 9.01706 0.001354 -0.011207 -0.009124 13.11147 4.91019 5.21082 -0.017766 0.009661 0.011002 8.81044 10.87343 6.93767 -0.003144 0.003096 0.011431 10.29138 9.69322 2.72086 -0.001274 -0.003890 0.001498 1.35861 9.90782 11.91673 0.000586 -0.011063 -0.001455 1.04814 5.26743 0.48178 -0.001261 -0.004714 0.003725 5.24636 10.35619 2.40539 0.002071 -0.004015 0.006917 5.41841 11.61940 4.53734 -0.011253 -0.004948 0.002047 2.23517 9.22863 6.19250 -0.001732 0.008305 -0.002367 2.07808 7.95337 4.06405 0.000937 0.001242 0.000351 6.52501 11.57330 6.70407 -0.002906 0.002001 -0.001109 7.54621 0.08868 7.72147 -0.002946 0.007862 0.001026 3.63493 1.73100 8.50604 0.005485 0.000913 0.000091 2.60820 13.15987 7.49537 -0.010394 -0.002670 -0.003312 5.41743 6.20530 9.68652 0.004942 -0.003515 0.000512 8.97165 3.30002 11.86224 0.015715 -0.013592 0.011313 10.33459 7.69522 0.77421 0.005253 0.023472 -0.010333 12.08387 9.42963 0.84920 -0.000511 0.001478 0.000209 10.21548 11.48353 11.03255 0.002179 0.000971 -0.011368 8.47200 9.73959 10.92120 0.012680 -0.000834 0.000233 1.24188 11.83513 0.10167 -0.001429 0.001831 0.001402 1.80814 12.52788 2.41820 0.000593 -0.002022 0.007236 11.14176 13.07213 3.24649 0.001228 0.001188 0.004207 10.57888 12.27990 0.97766 0.000008 0.002032 -0.008698 1.48791 1.82068 7.61201 -0.019888 -0.014464 -0.001549 10.98830 12.22686 7.70486 -0.026502 -0.013806 0.000065 9.86852 1.11426 11.93167 -0.000243 0.001746 -0.007961 9.21148 1.89572 0.69710 0.006745 -0.000973 -0.003800 13.33187 2.68495 1.65125 -0.014977 -0.008660 -0.013437 0.47653 1.85578 12.89947 -0.005697 -0.003280 -0.010570 9.00253 4.07130 1.17891 -0.008183 0.003994 0.019760 7.08652 5.24766 2.23174 0.008017 -0.005868 0.002374 8.53908 4.14314 6.12544 0.008449 -0.002024 0.003183 10.44185 2.91259 5.06413 0.000639 0.000499 0.002676 7.28463 9.10505 7.22644 0.001959 0.002002 -0.000467 3.17089 6.14941 7.15565 -0.011378 -0.010289 -0.002178 1.13248 10.13635 9.27380 0.008846 0.007922 0.010626 13.50075 12.12484 9.92448 0.017691 0.005333 0.006795 3.58979 0.32560 11.53379 0.003077 -0.000625 0.002876 4.76521 11.68375 11.02114 0.009443 -0.006590 0.006028 13.31092 3.36819 11.21463 0.015218 -0.005671 -0.023462 11.58341 3.42887 9.42703 0.018424 0.004041 -0.001182 1.17510 5.01048 6.91568 0.000093 -0.000431 -0.010600 2.91560 4.39093 8.55979 0.000051 -0.002324 -0.008411 11.87111 7.29178 3.71906 0.002589 0.000503 -0.007725 9.78388 8.42007 8.22010 0.006019 -0.001204 -0.000675 7.83861 10.63926 2.45715 -0.005500 0.007262 0.000724 6.41093 12.53461 1.73293 0.010337 0.000211 0.008864 7.89673 1.43392 5.00324 0.006183 -0.003879 0.000039 9.33577 13.00114 5.73460 0.000607 0.001724 0.005652 4.04907 2.70188 3.04993 -0.001527 0.007442 0.007049 2.86449 3.44911 0.97971 -0.001771 0.001299 0.001203 5.89677 1.53555 12.05055 -0.006572 -0.003211 -0.003388 7.09943 0.86110 0.61664 0.011652 -0.009432 -0.002179 11.34895 6.62589 10.35111 0.005696 0.000353 0.010727 3.77406 2.86770 12.21189 -0.010494 0.003948 -0.009997 ----------------------------------------------------------------------------------- total drift: -0.019007 -0.018878 0.053284 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6161203808 eV energy without entropy= -1428.6650047896 energy(sigma->0) = -1428.63241518 d Force = 0.2010945E-03[-0.303E-03, 0.705E-03] d Energy = 0.2224675E-03-0.214E-04 d Force =-0.1733673E+01[-0.173E+01,-0.173E+01] d Ewald =-0.1733673E+01 0.156E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.4638654E-04 (-0.5520785E-02) number of electron 691.9999992 magnetization augmentation part 29.5077125 magnetization free energy = -0.142861607368E+04 energy without entropy= -0.142866492537E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 2) --------------------------------------- eigenvalue-minimisations : 972 total energy-change (2. order) :-0.8744415E-04 (-0.1142040E-03) number of electron 691.9999992 magnetization augmentation part 29.5078724 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9363 0.9363 free energy = -0.142861616113E+04 energy without entropy= -0.142866503981E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 3) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) : 0.7771581E-05 (-0.2895955E-05) number of electron 691.9999992 magnetization augmentation part 29.5078724 magnetization free energy = -0.142861615335E+04 energy without entropy= -0.142866501483E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2612 4 -57.1734 5 -55.1057 6 -55.3094 7 -55.3256 8 -55.2102 9 -57.2462 10 -57.2680 11 -55.3563 12 -54.4421 13 -54.3240 14 -55.8741 15 -54.3762 16 -54.4930 17 -55.6856 18 -54.2655 19 -54.3626 20 -55.4103 21 -54.4165 22 -54.2546 23 -57.4306 24 -55.5415 25 -55.5392 26 -57.4738 27 -55.4417 28 -55.5469 29 -55.5137 30 -55.3625 31 -57.4097 32 -57.4541 33 -55.3297 34 -54.1354 35 -54.0867 36 -55.4462 37 -53.8960 38 -54.1583 39 -55.5883 40 -54.1543 41 -54.3222 42 -55.2715 43 -54.2827 44 -54.1393 45 -57.3183 46 -55.3462 47 -55.4292 48 -57.3138 49 -55.2989 50 -55.5003 51 -55.2685 52 -55.2152 53 -56.9578 54 -57.5100 55 -55.3886 56 -54.2160 57 -54.3065 58 -55.7159 59 -54.1921 60 -54.2899 61 -55.9991 62 -54.4071 63 -54.5809 64 -55.4232 65 -54.6848 66 -54.5275 67 -57.2356 68 -55.4049 69 -55.4045 70 -57.2956 71 -55.2422 72 -55.3470 73 -55.3970 74 -55.3279 75 -57.3370 76 -57.1801 77 -55.3237 78 -54.1858 79 -54.2390 80 -55.7638 81 -54.1482 82 -54.2006 83 -56.4572 84 -55.0467 85 -55.0423 86 -56.0563 87 -55.1926 88 -54.6302 89 -57.8809 90 -55.6096 91 -55.6170 92 -57.7307 93 -55.4241 94 -55.4499 95 -55.4326 96 -55.4107 97 -57.3549 98 -57.3017 99 -55.4556 100 -54.5551 101 -54.4429 102 -55.8731 103 -54.3244 104 -54.5324 105 -55.4728 106 -53.8008 107 -53.8622 108 -53.6665 109 -53.9938 110 -54.0589 111 -70.2712 112 -70.6233 113 -70.9147 114 -70.8798 115 -70.7006 116 -70.5773 117 -70.6130 118 -70.7051 119 -71.2012 120 -70.8048 121 -77.2658 122 -75.8438 123 -75.8162 124 -75.9481 125 -76.0051 126 -76.8763 127 -76.1033 128 -76.1942 129 -76.1505 130 -76.1568 131 -77.3155 132 -76.0963 133 -75.9486 134 -75.5411 135 -75.7573 136 -77.1977 137 -75.8668 138 -76.0299 139 -76.0221 140 -75.8855 141 -77.1400 142 -76.7017 143 -76.4516 144 -76.0697 145 -75.9914 146 -37.9631 147 -38.1173 148 -37.6263 149 -37.6326 150 -37.7586 151 -37.7716 152 -37.4864 153 -37.5064 154 -37.7508 155 -37.6572 156 -38.4143 157 -38.2298 158 -37.2905 159 -37.4221 160 -36.9728 161 -37.2920 162 -37.3456 163 -37.4307 164 -37.5871 165 -37.4492 166 -38.2960 167 -38.1376 168 -37.2534 169 -37.7274 170 -37.4159 171 -37.4461 172 -37.6364 173 -37.7353 174 -38.0466 175 -37.8805 176 -38.1773 177 -38.2722 178 -37.2774 179 -37.6798 180 -37.3814 181 -37.2142 182 -37.8826 183 -38.1140 184 -38.1930 185 -37.7474 186 -38.3394 187 -38.3703 188 -37.7113 189 -37.7534 190 -37.6074 191 -37.8222 192 -36.8969 193 -37.0508 194 -37.3488 195 -37.5863 196 -39.8433 197 -36.8284 E-fermi : -0.4009 XC(G=0): -7.3470 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9926 2.00000 2 -22.6730 2.00000 3 -22.6613 2.00000 4 -22.6267 2.00000 5 -22.6248 2.00000 6 -22.5780 2.00000 7 -22.5635 2.00000 8 -22.5378 2.00000 9 -22.4681 2.00000 10 -22.4470 2.00000 11 -22.4082 2.00000 12 -22.4023 2.00000 13 -22.3546 2.00000 14 -22.3017 2.00000 15 -22.2242 2.00000 16 -22.1035 2.00000 17 -22.0873 2.00000 18 -21.9807 2.00000 19 -21.9353 2.00000 20 -21.8977 2.00000 21 -21.8830 2.00000 22 -21.8722 2.00000 23 -21.8030 2.00000 24 -21.7389 2.00000 25 -21.4896 2.00000 26 -20.2795 2.00000 27 -19.9529 2.00000 28 -19.8930 2.00000 29 -19.8780 2.00000 30 -19.7751 2.00000 31 -19.7369 2.00000 32 -19.7364 2.00000 33 -19.7043 2.00000 34 -19.6561 2.00000 35 -19.3825 2.00000 36 -18.1660 2.00000 37 -18.1084 2.00000 38 -17.9769 2.00000 39 -17.9369 2.00000 40 -17.7541 2.00000 41 -17.2857 2.00000 42 -17.1362 2.00000 43 -17.1172 2.00000 44 -16.9786 2.00000 45 -16.9062 2.00000 46 -16.8473 2.00000 47 -16.7681 2.00000 48 -16.6914 2.00000 49 -16.5934 2.00000 50 -16.4067 2.00000 51 -16.0240 2.00000 52 -15.9586 2.00000 53 -15.8653 2.00000 54 -15.7566 2.00000 55 -15.6241 2.00000 56 -15.3663 2.00000 57 -15.2759 2.00000 58 -15.2595 2.00000 59 -15.0738 2.00000 60 -15.0100 2.00000 61 -14.9926 2.00000 62 -14.7849 2.00000 63 -14.7546 2.00000 64 -14.7258 2.00000 65 -14.4256 2.00000 66 -14.3385 2.00000 67 -14.2975 2.00000 68 -14.2213 2.00000 69 -14.2003 2.00000 70 -14.1770 2.00000 71 -14.0869 2.00000 72 -14.0295 2.00000 73 -13.9897 2.00000 74 -13.9735 2.00000 75 -13.9304 2.00000 76 -13.8727 2.00000 77 -13.7158 2.00000 78 -13.6479 2.00000 79 -13.4947 2.00000 80 -13.3881 2.00000 81 -13.0465 2.00000 82 -12.9230 2.00000 83 -12.8874 2.00000 84 -12.7918 2.00000 85 -12.6641 2.00000 86 -12.5683 2.00000 87 -12.5558 2.00000 88 -12.5076 2.00000 89 -12.4500 2.00000 90 -12.2892 2.00000 91 -12.1756 2.00000 92 -12.0051 2.00000 93 -11.9714 2.00000 94 -11.7452 2.00000 95 -11.7082 2.00000 96 -11.6236 2.00000 97 -11.4657 2.00000 98 -11.4512 2.00000 99 -11.3258 2.00000 100 -11.2120 2.00000 101 -11.1713 2.00000 102 -11.0745 2.00000 103 -11.0449 2.00000 104 -10.9975 2.00000 105 -10.9758 2.00000 106 -10.9015 2.00000 107 -10.8383 2.00000 108 -10.6921 2.00000 109 -10.6519 2.00000 110 -10.5730 2.00000 111 -10.5497 2.00000 112 -10.5311 2.00000 113 -10.4243 2.00000 114 -10.3805 2.00000 115 -10.3386 2.00000 116 -10.2718 2.00000 117 -10.2675 2.00000 118 -10.2053 2.00000 119 -10.1864 2.00000 120 -10.1061 2.00000 121 -10.0568 2.00000 122 -10.0082 2.00000 123 -9.9221 2.00000 124 -9.8015 2.00000 125 -9.7144 2.00000 126 -9.5725 2.00000 127 -9.4732 2.00000 128 -9.4201 2.00000 129 -9.3306 2.00000 130 -9.2203 2.00000 131 -9.1764 2.00000 132 -9.1181 2.00000 133 -9.0966 2.00000 134 -9.0442 2.00000 135 -8.9520 2.00000 136 -8.8621 2.00000 137 -8.8200 2.00000 138 -8.8047 2.00000 139 -8.7907 2.00000 140 -8.7085 2.00000 141 -8.6979 2.00000 142 -8.4677 2.00000 143 -8.4042 2.00000 144 -8.3523 2.00000 145 -8.2847 2.00000 146 -8.1418 2.00000 147 -8.1067 2.00000 148 -8.0832 2.00000 149 -8.0130 2.00000 150 -7.9052 2.00000 151 -7.8634 2.00000 152 -7.8444 2.00000 153 -7.7982 2.00000 154 -7.7881 2.00000 155 -7.7130 2.00000 156 -7.6714 2.00000 157 -7.6272 2.00000 158 -7.5744 2.00000 159 -7.5274 2.00000 160 -7.4262 2.00000 161 -7.3913 2.00000 162 -7.3447 2.00000 163 -7.2983 2.00000 164 -7.2166 2.00000 165 -7.1952 2.00000 166 -7.1591 2.00000 167 -7.1415 2.00000 168 -7.1223 2.00000 169 -7.1178 2.00000 170 -7.1011 2.00000 171 -7.0556 2.00000 172 -7.0336 2.00000 173 -7.0221 2.00000 174 -7.0057 2.00000 175 -6.9640 2.00000 176 -6.9368 2.00000 177 -6.9140 2.00000 178 -6.8897 2.00000 179 -6.8553 2.00000 180 -6.8227 2.00000 181 -6.8143 2.00000 182 -6.7955 2.00000 183 -6.7487 2.00000 184 -6.7418 2.00000 185 -6.6907 2.00000 186 -6.6856 2.00000 187 -6.6598 2.00000 188 -6.6373 2.00000 189 -6.5895 2.00000 190 -6.5731 2.00000 191 -6.5242 2.00000 192 -6.4776 2.00000 193 -6.4600 2.00000 194 -6.4389 2.00000 195 -6.3987 2.00000 196 -6.3805 2.00000 197 -6.3777 2.00000 198 -6.3547 2.00000 199 -6.3353 2.00000 200 -6.2940 2.00000 201 -6.2692 2.00000 202 -6.2266 2.00000 203 -6.1965 2.00000 204 -6.1817 2.00000 205 -6.1458 2.00000 206 -6.1274 2.00000 207 -6.1057 2.00000 208 -6.0981 2.00000 209 -6.0513 2.00000 210 -6.0284 2.00000 211 -6.0050 2.00000 212 -5.9939 2.00000 213 -5.9514 2.00000 214 -5.9442 2.00000 215 -5.9195 2.00000 216 -5.9060 2.00000 217 -5.8905 2.00000 218 -5.8693 2.00000 219 -5.8519 2.00000 220 -5.8271 2.00000 221 -5.7989 2.00000 222 -5.7689 2.00000 223 -5.7567 2.00000 224 -5.7138 2.00000 225 -5.6931 2.00000 226 -5.6827 2.00000 227 -5.6390 2.00000 228 -5.6187 2.00000 229 -5.5777 2.00000 230 -5.5510 2.00000 231 -5.5324 2.00000 232 -5.5194 2.00000 233 -5.5162 2.00000 234 -5.4603 2.00000 235 -5.4513 2.00000 236 -5.4006 2.00000 237 -5.3795 2.00000 238 -5.3579 2.00000 239 -5.3295 2.00000 240 -5.3095 2.00000 241 -5.2856 2.00000 242 -5.2574 2.00000 243 -5.2401 2.00000 244 -5.2071 2.00000 245 -5.1902 2.00000 246 -5.1782 2.00000 247 -5.1196 2.00000 248 -5.1024 2.00000 249 -5.0932 2.00000 250 -5.0766 2.00000 251 -5.0572 2.00000 252 -5.0119 2.00000 253 -4.9808 2.00000 254 -4.9663 2.00000 255 -4.9407 2.00000 256 -4.9201 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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 -3727.05447 114.34128 -2962.95381 -196.16014 2264.74498 1121.25492 Hartree 6053.23802 9694.39829 6535.90300 -317.19862 1156.46415 206.39405 E(xc) -2772.35695 -2774.44175 -2772.14896 0.97847 5.80339 4.90470 Local -10954.66182-18532.61847-12261.58127 539.95220 -3349.55884 -1248.05634 n-local -1260.07450 -1258.58625 -1257.77095 -8.15939 0.02611 -5.24444 augment 137.08472 139.36907 140.81574 -0.36799 2.26328 0.25492 Kinetic 11608.01252 11705.31779 11662.60753 -16.85264 -81.15532 -75.14011 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.9980980 -16.4056596 -19.3143438 2.1918851 -1.4122438 4.3676979 in kB -13.0424424 -10.6995110 -12.5965088 1.4295127 -0.9210430 2.8485433 external PRESSURE = -12.1128207 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 ----------------------------------------------------------------------------------------------- -.491E+02 -.128E+02 -.774E+02 0.526E+02 0.140E+02 0.796E+02 -.354E+01 -.113E+01 -.225E+01 -.403E-03 -.730E-03 -.227E-03 -.561E+02 0.709E+02 -.961E+02 0.566E+02 -.715E+02 0.966E+02 -.513E+00 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1706051E-03 (-0.1041167E-01) number of electron 691.9999992 magnetization augmentation part 29.5083886 magnetization free energy = -0.142861633173E+04 energy without entropy= -0.142866520274E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 2) --------------------------------------- eigenvalue-minimisations : 996 total energy-change (2. order) :-0.1856784E-03 (-0.2274158E-03) number of electron 691.9999992 magnetization augmentation part 29.5081663 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9121 0.9121 free energy = -0.142861651741E+04 energy without entropy= -0.142866532123E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 3) --------------------------------------- eigenvalue-minimisations : 948 total energy-change (2. order) : 0.1324937E-04 (-0.5042067E-05) number of electron 691.9999992 magnetization augmentation part 29.5081976 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4595 0.9765 1.9426 free energy = -0.142861650416E+04 energy without entropy= -0.142866533107E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 4) 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7.04966 -0.009332 0.013025 0.008800 6.46263 0.03580 7.62882 -0.000292 0.005329 0.003334 5.65267 1.04388 8.15550 0.005792 -0.009674 0.000958 4.25972 0.95074 8.07754 0.008523 -0.002336 -0.000499 3.68566 13.30193 7.50311 0.008234 -0.004826 0.000319 7.21196 2.06595 9.85035 -0.006285 -0.015837 -0.008565 7.33262 3.43519 10.42063 -0.006053 0.000468 -0.003190 6.37404 4.25068 9.81102 -0.003697 0.004305 -0.001835 5.68181 3.45350 8.77602 0.006510 -0.005576 -0.001771 6.17622 5.58335 10.15919 0.002350 -0.002133 -0.002609 7.05468 6.06438 11.12169 -0.004886 0.006260 -0.004127 8.03138 5.25592 11.70850 -0.000967 0.004654 -0.002104 8.19548 3.91015 11.40164 -0.002474 0.009882 0.005460 8.89007 6.10901 12.55698 -0.001247 -0.001697 0.006393 7.25438 7.45820 11.59960 -0.002190 0.005713 0.000084 9.31823 8.56545 12.54562 0.009732 0.007992 -0.004022 10.31821 8.50518 0.05218 -0.007231 -0.003284 -0.001290 11.31132 9.47494 0.08324 -0.004043 0.004554 0.000485 11.28635 10.52838 12.64355 0.000816 -0.002950 0.000774 10.25458 10.63411 11.71145 0.001472 -0.009084 0.000025 9.27228 9.65071 11.65534 -0.000473 -0.005012 -0.001113 12.64316 11.96826 0.42316 0.010686 0.010034 0.013400 0.44520 12.09724 0.79783 -0.002288 0.000625 0.009041 0.76523 12.49589 2.10151 -0.005460 0.001483 0.008475 13.27370 12.79880 2.99443 -0.001327 -0.001979 -0.006913 11.93913 12.77730 2.56478 0.011769 -0.001511 -0.006075 11.61896 12.34828 1.29301 0.006948 -0.002734 -0.001576 12.61707 12.31912 5.28803 0.000194 0.001602 -0.008379 12.67738 13.02958 6.57041 0.010981 0.012307 -0.008176 0.19813 0.47357 6.50628 0.004875 0.014469 0.010005 0.67970 0.52623 5.08131 0.000316 -0.013430 -0.012406 0.61982 1.16249 7.64121 -0.003130 -0.002402 0.003460 13.38503 0.96199 8.78937 0.014940 0.005539 0.001432 12.21869 0.20236 8.76380 0.007176 0.004632 -0.000399 11.85238 12.89165 7.67457 0.007268 0.002460 -0.002709 11.52123 0.31181 10.05669 0.002834 0.004123 0.018255 0.04684 1.48919 10.20398 0.005121 0.001930 -0.007979 11.98401 1.47641 12.21689 -0.000564 0.001810 0.003193 10.63275 1.48904 12.60988 -0.018282 0.011031 0.022954 10.26122 1.93552 0.40675 -0.005247 0.001951 0.000575 11.22817 2.40210 1.29900 0.010712 -0.006194 -0.019573 12.57569 2.36628 0.93091 -0.001699 -0.002642 -0.010069 12.95451 1.89517 13.14699 0.003803 0.005920 0.006341 9.82631 3.39349 3.05813 0.003460 0.001393 -0.013247 8.87443 4.03538 2.25803 -0.003286 -0.001906 0.003114 7.80738 4.71456 2.85394 -0.002014 0.001435 -0.000169 7.68111 4.75650 4.24124 0.001674 -0.003830 -0.020070 8.62849 4.09708 5.03765 -0.008088 0.006709 -0.012190 9.68971 3.41571 4.45454 -0.002271 -0.001803 0.001306 5.44316 5.37633 5.40523 -0.009315 -0.002907 -0.004270 5.16180 6.51662 6.35162 0.001224 0.006196 0.002405 6.27057 7.37171 6.34692 -0.005069 0.005353 0.008685 7.22065 6.88358 5.32471 0.000967 0.007002 -0.004747 6.41165 8.45264 7.21413 0.001818 -0.008879 -0.008695 5.33815 8.65874 8.06834 -0.006692 0.005355 0.004751 4.18503 7.87237 8.02504 0.000131 -0.000425 -0.005996 4.06483 6.76828 7.17702 0.000169 0.005834 0.003557 3.18024 8.49600 8.93384 0.001074 0.004381 0.009973 5.13599 9.75957 9.04020 0.000761 0.008311 0.008056 3.06933 10.78662 10.00768 -0.009440 -0.006779 -0.010860 1.70511 10.93746 9.73482 -0.009797 0.009661 0.000229 1.03207 12.10440 10.08878 -0.005080 0.006941 -0.005617 1.73212 13.18553 10.63324 -0.003463 -0.010785 -0.002530 3.06306 12.99239 11.01874 -0.006735 -0.003696 -0.005712 3.72430 11.79812 10.73213 -0.002924 -0.010583 -0.004988 1.50333 3.63311 10.04182 -0.009711 0.002953 0.029759 0.10017 3.06475 10.20352 -0.005234 -0.004375 0.010710 12.64011 3.59417 9.21876 -0.016815 0.001531 -0.004636 13.03402 4.30927 8.13876 -0.011349 -0.010851 0.008387 0.90413 4.52940 7.85539 0.004758 0.005618 0.003288 1.86305 4.17891 8.74250 0.029870 -0.002454 -0.011241 11.14441 5.87611 7.93484 -0.005674 -0.000234 -0.002564 10.92825 6.99946 7.01754 -0.000449 0.002121 0.003017 11.57105 6.71542 5.80371 -0.003779 0.000061 0.012853 12.36262 5.47285 5.99033 0.004339 -0.006195 -0.005736 11.43979 7.54056 4.68903 0.003168 -0.008123 0.005372 10.67903 8.68511 4.90550 -0.000245 -0.004171 0.009153 10.15497 9.01484 6.15756 0.002888 -0.012443 0.010305 10.23754 8.17827 7.25849 0.000822 -0.004939 0.003069 9.37221 10.25964 6.03385 0.003511 -0.003067 0.004121 10.14579 9.66960 3.92817 -0.002541 0.008665 -0.005728 8.65658 11.69427 4.15205 -0.007141 0.008244 -0.006644 7.86100 11.57967 3.00775 -0.003492 0.004029 0.002710 7.06720 12.65036 2.59467 -0.000707 0.005628 -0.000391 7.07214 0.36814 3.33955 -0.002848 0.004105 0.000778 7.91163 0.49583 4.45185 0.003409 -0.005306 0.000203 8.70456 12.90628 4.85339 -0.001234 -0.005292 0.000090 5.61830 1.72535 1.94630 -0.001416 0.002371 -0.000404 4.43057 2.45375 2.05861 0.008409 -0.001577 -0.010685 3.78230 2.86492 0.89686 -0.005882 0.003258 0.004530 4.29877 2.54375 13.10845 0.001492 -0.003580 0.011284 5.48289 1.81188 13.02068 -0.001318 -0.003199 0.004939 6.16236 1.40950 0.69922 -0.007423 0.002733 0.005801 12.13050 6.88029 10.96431 0.004126 -0.001665 0.000799 3.40688 8.49289 1.83840 -0.004815 -0.001173 -0.009090 6.21410 2.15307 8.84366 0.003227 -0.003206 0.010031 8.45615 7.44714 12.35225 0.009711 0.006848 0.002280 13.45406 13.01185 4.39335 -0.003616 -0.001021 0.011137 12.34576 1.05563 10.90227 -0.002234 -0.007101 -0.017339 6.75522 5.63248 4.90013 0.002310 -0.012333 -0.004062 3.77800 9.66512 9.47247 -0.001967 -0.002097 -0.004768 12.11232 5.04185 7.33830 -0.004257 0.010841 0.005060 9.35155 10.57648 4.67218 0.004698 0.002272 -0.002692 3.80973 11.10754 6.71381 0.005248 0.002991 0.002702 12.24548 4.86566 12.12458 0.007628 -0.003814 0.007222 12.60653 8.97542 10.07387 0.007590 -0.003395 0.009900 3.10342 6.24764 2.45426 -0.003768 -0.008464 -0.002810 3.33004 10.49099 0.60431 -0.000150 -0.001070 -0.005008 12.31723 11.47092 12.63927 0.004674 0.001497 -0.010851 7.79649 1.05124 10.18880 -0.003373 0.001761 0.003665 4.82213 3.82928 7.99062 0.001528 0.009703 -0.003592 9.80988 5.74640 13.27280 0.000363 0.000997 0.000462 6.54594 8.43021 11.38374 0.010018 0.003382 -0.002586 10.97559 2.78074 2.60969 -0.011404 0.004943 0.005096 11.99682 11.29273 5.04439 -0.000789 -0.004203 0.000692 1.51240 1.25848 4.57899 0.004415 0.002552 0.006295 10.40987 13.32223 10.30422 -0.008661 -0.000616 -0.001274 2.27460 3.69547 11.00621 0.003257 -0.004166 -0.023633 1.22894 1.00190 10.84458 -0.014439 0.003439 -0.000879 4.74680 4.42598 5.11501 -0.001881 -0.005511 -0.004840 8.22036 7.44198 4.89377 -0.007629 -0.002701 0.000881 2.04245 8.09388 9.14723 -0.009068 -0.011558 -0.004211 5.94645 10.60186 9.37958 -0.008027 0.000323 0.001595 6.24502 1.44048 3.14652 0.007604 -0.001989 -0.004274 10.59696 5.67130 9.01705 -0.001220 -0.010813 -0.006024 13.11129 4.91019 5.21090 -0.004517 0.000300 -0.003506 8.81034 10.87337 6.93781 0.000584 0.000011 0.005232 10.29133 9.69319 2.72091 -0.000119 -0.003567 -0.005956 1.35868 9.90766 11.91670 0.001076 -0.007791 -0.002398 1.04811 5.26741 0.48194 -0.001316 -0.003468 0.003012 5.24639 10.35616 2.40549 0.002365 -0.003511 0.006737 5.41836 11.61943 4.53734 -0.008131 -0.001669 0.002347 2.23512 9.22890 6.19253 -0.002675 0.008214 -0.000363 2.07804 7.95354 4.06413 0.000267 0.000371 -0.000307 6.52505 11.57338 6.70409 -0.004851 0.005167 0.000266 7.54616 0.08880 7.72158 -0.000795 0.007477 0.001027 3.63495 1.73102 8.50609 0.006898 -0.000468 -0.000623 2.60812 13.15989 7.49532 -0.004810 -0.001548 -0.003022 5.41757 6.20535 9.68643 0.004282 -0.003412 -0.000190 8.97172 3.29992 11.86239 0.010491 -0.009038 0.008608 10.33467 7.69549 0.77418 0.004282 0.016360 -0.005070 12.08390 9.42975 0.84925 0.000701 0.001517 0.001363 10.21568 11.48350 11.03233 0.002750 -0.002480 -0.008407 8.47230 9.73950 10.92104 0.009458 -0.000878 -0.002781 1.24196 11.83507 0.10174 -0.001342 0.001838 0.001552 1.80811 12.52775 2.41833 0.000719 -0.001936 0.007333 11.14180 13.07215 3.24647 0.004287 0.000172 0.001810 10.57888 12.27994 0.97756 0.002803 0.002388 -0.007054 1.48785 1.82050 7.61204 -0.017411 -0.012624 -0.001668 10.98815 12.22675 7.70482 -0.021275 -0.009645 0.000055 9.86846 1.11435 11.93157 0.001147 0.002790 -0.005001 9.21138 1.89579 0.69701 0.008237 -0.000867 -0.004083 13.33175 2.68491 1.65112 -0.012380 -0.007827 -0.011542 0.47644 1.85576 12.89935 -0.006579 -0.002764 -0.008645 9.00236 4.07134 1.17897 -0.007957 0.004066 0.017016 7.08652 5.24766 2.23180 0.005966 -0.004554 0.000962 8.53918 4.14319 6.12543 0.006846 -0.001211 0.000773 10.44188 2.91259 5.06408 -0.000294 0.001086 0.002170 7.28457 9.10508 7.22648 0.001450 0.000851 -0.001361 3.17078 6.14930 7.15559 -0.007536 -0.006842 -0.001524 1.13240 10.13644 9.27377 0.007105 0.005478 0.009178 13.50075 12.12490 9.92447 0.010950 0.004975 0.005428 3.58982 0.32549 11.53377 0.002254 -0.000617 0.002640 4.76517 11.68357 11.02106 0.008368 -0.006550 0.005978 13.31113 3.36820 11.21449 0.012789 -0.004665 -0.017955 11.58363 3.42892 9.42703 0.006789 0.002593 0.001055 1.17514 5.01044 6.91550 -0.001115 -0.000360 -0.010425 2.91569 4.39082 8.55955 0.005613 -0.001659 -0.008880 11.87104 7.29178 3.71901 0.002352 0.000201 -0.005916 9.78392 8.42004 8.22018 0.005979 -0.001265 -0.000918 7.83853 10.63929 2.45723 -0.005067 0.006353 0.001063 6.41102 12.53464 1.73301 0.007676 -0.000449 0.005345 7.89685 1.43388 5.00328 0.006215 -0.004068 -0.000077 9.33577 13.00108 5.73470 0.000069 0.000940 0.004551 4.04920 2.70199 3.05000 0.000312 0.006331 0.003289 2.86450 3.44914 0.97985 -0.002363 0.001744 0.002030 5.89657 1.53539 12.05053 -0.007452 -0.002430 -0.000245 7.09943 0.86098 0.61657 0.008114 -0.007245 -0.001757 11.34902 6.62580 10.35125 0.001796 -0.000932 0.007718 3.77392 2.86769 12.21196 -0.008299 0.002429 -0.006529 ----------------------------------------------------------------------------------- total drift: -0.017009 -0.012556 0.053252 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6165029498 eV energy without entropy= -1428.6652641895 energy(sigma->0) = -1428.63275670 d Force = 0.3344508E-03[ 0.253E-03, 0.416E-03] d Energy = 0.3495955E-03-0.151E-04 d Force =-0.1148579E+01[-0.115E+01,-0.115E+01] d Ewald =-0.1148579E+01-0.141E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000350 1 .order -0.000334 -0.000416 -0.000253 (g-gl).g = 0.203E-02 g.g = 0.213E-02 gl.gl = 0.181E-02 g(Force) = 0.213E-02 g(Stress)= 0.000E+00 ortho = 0.413E-04 gamma = 1.12301 trial = 0.19101 opt step = 0.48634 (harmonic = 0.48634) maximal distance =0.00249218 next E = -1428.616683 (d E = -0.00053) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.1145522E-03 (-0.2471463E-01) number of electron 691.9999993 magnetization augmentation part 29.5091698 magnetization free energy = -0.142861638961E+04 energy without entropy= -0.142866514014E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 2) --------------------------------------- eigenvalue-minimisations : 996 total energy-change (2. order) :-0.4215612E-03 (-0.5245291E-03) number of electron 691.9999993 magnetization augmentation part 29.5088174 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9661 0.9661 free energy = -0.142861681117E+04 energy without entropy= -0.142866548181E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 3) --------------------------------------- eigenvalue-minimisations : 1068 total energy-change (2. order) : 0.2738432E-04 (-0.1265027E-04) number of electron 691.9999993 magnetization augmentation part 29.5088507 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4875 0.9800 1.9951 free energy = -0.142861678378E+04 energy without entropy= -0.142866546758E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 4) --------------------------------------- eigenvalue-minimisations : 988 total energy-change (2. order) :-0.7918497E-06 (-0.6302228E-05) number of electron 691.9999993 magnetization augmentation part 29.5088507 magnetization free energy = -0.142861678458E+04 energy without entropy= -0.142866536014E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2445 3 -55.2620 4 -57.1739 5 -55.1059 6 -55.3098 7 -55.3262 8 -55.2106 9 -57.2467 10 -57.2687 11 -55.3578 12 -54.4430 13 -54.3244 14 -55.8752 15 -54.3770 16 -54.4943 17 -55.6858 18 -54.2655 19 -54.3617 20 -55.4096 21 -54.4164 22 -54.2550 23 -57.4302 24 -55.5408 25 -55.5381 26 -57.4733 27 -55.4409 28 -55.5458 29 -55.5127 30 -55.3617 31 -57.4081 32 -57.4537 33 -55.3286 34 -54.1348 35 -54.0859 36 -55.4449 37 -53.8951 38 -54.1575 39 -55.5886 40 -54.1546 41 -54.3215 42 -55.2708 43 -54.2820 44 -54.1398 45 -57.3181 46 -55.3466 47 -55.4292 48 -57.3143 49 -55.2984 50 -55.4995 51 -55.2685 52 -55.2156 53 -56.9563 54 -57.5096 55 -55.3885 56 -54.2150 57 -54.3066 58 -55.7171 59 -54.1924 60 -54.2895 61 -55.9987 62 -54.4065 63 -54.5796 64 -55.4223 65 -54.6844 66 -54.5272 67 -57.2354 68 -55.4049 69 -55.4040 70 -57.2958 71 -55.2421 72 -55.3469 73 -55.3965 74 -55.3276 75 -57.3355 76 -57.1814 77 -55.3249 78 -54.1869 79 -54.2411 80 -55.7658 81 -54.1508 82 -54.2017 83 -56.4575 84 -55.0470 85 -55.0404 86 -56.0558 87 -55.1932 88 -54.6306 89 -57.8801 90 -55.6091 91 -55.6166 92 -57.7301 93 -55.4238 94 -55.4495 95 -55.4318 96 -55.4101 97 -57.3545 98 -57.3015 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 -53.9920 110 -54.0566 111 -70.2714 112 -70.6249 113 -70.9134 114 -70.8777 115 -70.6991 116 -70.5768 117 -70.6129 118 -70.7026 119 -71.1984 120 -70.8034 121 -77.2683 122 -75.8432 123 -75.8181 124 -75.9464 125 -76.0055 126 -76.8737 127 -76.1032 128 -76.1956 129 -76.1503 130 -76.1587 131 -77.3182 132 -76.0957 133 -75.9505 134 -75.5383 135 -75.7577 136 -77.1990 137 -75.8653 138 -76.0315 139 -76.0205 140 -75.8921 141 -77.1384 142 -76.7012 143 -76.4539 144 -76.0680 145 -75.9933 146 -37.9643 147 -38.1176 148 -37.6285 149 -37.6374 150 -37.7613 151 -37.7728 152 -37.4845 153 -37.5088 154 -37.7507 155 -37.6545 156 -38.4147 157 -38.2277 158 -37.2929 159 -37.4240 160 -36.9710 161 -37.2945 162 -37.3474 163 -37.4321 164 -37.5859 165 -37.4479 166 -38.2951 167 -38.1396 168 -37.2520 169 -37.7234 170 -37.4172 171 -37.4429 172 -37.6360 173 -37.7368 174 -38.0457 175 -37.8765 176 -38.1770 177 -38.2728 178 -37.2815 179 -37.6841 180 -37.3840 181 -37.2163 182 -37.8813 183 -38.1197 184 -38.1952 185 -37.7478 186 -38.3391 187 -38.3701 188 -37.7117 189 -37.7535 190 -37.6063 191 -37.8230 192 -36.8968 193 -37.0509 194 -37.3453 195 -37.5858 196 -39.8470 197 -36.8261 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 -22.6732 2.00000 3 -22.6647 2.00000 4 -22.6288 2.00000 5 -22.6278 2.00000 6 -22.5803 2.00000 7 -22.5632 2.00000 8 -22.5373 2.00000 9 -22.4726 2.00000 10 -22.4465 2.00000 11 -22.4079 2.00000 12 -22.4017 2.00000 13 -22.3581 2.00000 14 -22.2985 2.00000 15 -22.2256 2.00000 16 -22.1051 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6.71359 0.006682 0.004157 0.006018 12.24568 4.86510 12.12470 0.006945 -0.004240 0.007615 12.60629 8.97446 10.07362 0.007629 0.004072 0.006076 3.10308 6.24795 2.45538 -0.004953 -0.001201 -0.012472 3.33000 10.49092 0.60469 0.000582 -0.000454 -0.006206 12.31763 11.47105 12.63921 0.008268 0.008054 -0.004208 7.79633 1.05115 10.18972 -0.002380 -0.000191 0.002624 4.82285 3.82924 7.99052 -0.004712 0.013327 -0.007671 9.81001 5.74702 13.27262 0.008607 -0.004575 0.006785 6.54692 8.43062 11.38212 -0.000745 0.016159 -0.002832 10.97468 2.78080 2.60930 0.004025 -0.001835 -0.002974 11.99636 11.29283 5.04412 0.000184 -0.001676 0.005301 1.51303 1.25775 4.57921 0.004117 0.004770 0.004894 10.40983 13.32228 10.30407 -0.012782 -0.002919 -0.001988 2.27573 3.69405 11.00468 0.003424 -0.002726 -0.021545 1.22838 1.00172 10.84436 0.000013 -0.011401 0.002081 4.74668 4.42558 5.11524 -0.001976 0.000364 -0.003358 8.22025 7.44182 4.89417 -0.009236 -0.003591 -0.000680 2.04218 8.09378 9.14709 -0.016053 -0.015301 -0.003279 5.94568 10.60219 9.37875 0.010823 0.015187 0.008438 6.24611 1.44086 3.14616 0.006754 -0.001043 0.001713 10.59703 5.67115 9.01730 -0.002905 -0.010863 -0.004543 13.11070 4.90994 5.21111 0.007018 -0.006246 -0.019069 8.80975 10.87290 6.93834 0.003134 -0.000371 0.001596 10.29103 9.69314 2.72132 0.001531 -0.003598 -0.010976 1.35908 9.90702 11.91654 0.001355 -0.003995 -0.003685 1.04802 5.26750 0.48290 -0.001126 -0.002962 0.002448 5.24652 10.35618 2.40581 0.004669 -0.002631 0.003301 5.41856 11.61991 4.53724 -0.003421 0.003076 0.002540 2.23488 9.23037 6.19279 -0.003348 0.008198 0.002340 2.07772 7.95457 4.06466 -0.001473 -0.002009 -0.001019 6.52550 11.57384 6.70428 -0.006425 0.008074 0.001386 7.54604 0.08928 7.72236 0.005458 0.007665 0.001290 3.63481 1.73122 8.50649 0.008625 -0.001037 -0.000758 2.60805 13.16013 7.49516 0.003036 -0.000018 -0.002640 5.41833 6.20582 9.68580 0.003919 -0.004162 -0.000571 8.97154 3.29983 11.86294 0.007108 -0.005593 0.007274 10.33498 7.69634 0.77441 0.002887 0.008729 -0.000085 12.08410 9.43046 0.84959 0.002462 0.000945 0.002971 10.21699 11.48330 11.03129 0.003123 -0.006239 -0.005352 8.47381 9.73894 10.91995 0.005230 -0.000178 -0.006714 1.24261 11.83456 0.10212 -0.001858 0.001925 0.000184 1.80803 12.52695 2.41893 0.004941 -0.001198 0.007981 11.14184 13.07224 3.24625 0.005272 0.000870 0.002639 10.57886 12.28012 0.97732 0.007762 0.003607 -0.004730 1.48827 1.81988 7.61230 -0.020062 -0.014112 -0.002208 10.98813 12.22650 7.70454 -0.022757 -0.009275 0.000788 9.86805 1.11478 11.93114 0.002875 0.002417 -0.004558 9.21064 1.89633 0.69645 0.018685 -0.001777 -0.007762 13.33157 2.68500 1.65083 -0.011913 -0.008103 -0.010286 0.47604 1.85573 12.89907 -0.008730 -0.002424 -0.005734 9.00153 4.07142 1.17855 -0.008203 0.004767 0.019235 7.08610 5.24800 2.23207 0.003207 -0.003046 -0.001600 8.53946 4.14367 6.12528 0.004861 -0.000865 -0.000144 10.44199 2.91264 5.06352 -0.005338 0.004902 -0.001026 7.28411 9.10527 7.22680 0.000908 -0.000206 -0.002778 3.17045 6.14896 7.15529 -0.005993 -0.004406 -0.000553 1.13149 10.13659 9.27300 0.006222 -0.000529 0.007045 13.50012 12.12501 9.92409 0.008259 0.003242 0.004503 3.58985 0.32482 11.53351 0.001637 0.002180 0.004168 4.76458 11.68266 11.02029 0.011812 -0.006136 0.008424 13.31205 3.36846 11.21440 0.014145 -0.006023 -0.020301 11.58436 3.42913 9.42712 -0.008827 0.000639 0.004649 1.17542 5.01021 6.91474 -0.004172 0.000521 -0.012057 2.91607 4.39010 8.55826 0.004876 -0.001387 -0.008447 11.87038 7.29170 3.71902 0.002583 0.000243 -0.004359 9.78396 8.41988 8.22071 0.006404 -0.000953 -0.002534 7.83831 10.63913 2.45774 -0.004088 0.004211 0.001232 6.41125 12.53481 1.73324 0.006912 -0.002146 0.002894 7.89739 1.43382 5.00354 0.006046 -0.004452 -0.000920 9.33578 13.00062 5.73517 0.000320 0.001168 0.004908 4.05012 2.70242 3.05039 0.000304 0.006727 0.005687 2.86465 3.44927 0.98073 -0.002734 0.002430 0.003110 5.89547 1.53450 12.05053 -0.009061 -0.000486 0.003762 7.09902 0.86049 0.61618 0.009670 -0.007779 -0.001910 11.34920 6.62517 10.35170 -0.005237 -0.002792 0.002302 3.77333 2.86747 12.21275 -0.008849 0.002156 -0.007114 ----------------------------------------------------------------------------------- total drift: -0.010514 -0.012476 0.065883 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6167845765 eV energy without entropy= -1428.6653601441 energy(sigma->0) = -1428.63297643 d Force = 0.2041160E-03[ 0.175E-04, 0.391E-03] d Energy = 0.2816267E-03-0.775E-04 d Force =-0.1774855E+01[-0.177E+01,-0.178E+01] d Ewald =-0.1774855E+01 0.259E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.2424056E-03 (-0.9262457E-02) number of electron 691.9999992 magnetization augmentation part 29.5089588 magnetization free energy = -0.142861702619E+04 energy without entropy= -0.142866563180E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 2) --------------------------------------- eigenvalue-minimisations : 996 total energy-change (2. order) :-0.1614371E-03 (-0.2034634E-03) number of electron 691.9999992 magnetization augmentation part 29.5086310 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9494 0.9494 free energy = -0.142861718763E+04 energy without entropy= -0.142866580664E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 3) --------------------------------------- eigenvalue-minimisations : 972 total energy-change (2. order) : 0.1169003E-04 (-0.5348049E-05) number of electron 691.9999992 magnetization augmentation part 29.5087061 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4771 0.9863 1.9680 free energy = -0.142861717594E+04 energy without entropy= -0.142866578254E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 4) --------------------------------------- eigenvalue-minimisations : 756 total energy-change (2. order) :-0.3055902E-08 (-0.2943501E-05) number of electron 691.9999992 magnetization augmentation part 29.5087061 magnetization free energy = -0.142861717594E+04 energy without entropy= -0.142866575981E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1525 2 -55.2448 3 -55.2621 4 -57.1738 5 -55.1061 6 -55.3101 7 -55.3263 8 -55.2111 9 -57.2470 10 -57.2687 11 -55.3580 12 -54.4434 13 -54.3248 14 -55.8755 15 -54.3773 16 -54.4946 17 -55.6856 18 -54.2657 19 -54.3618 20 -55.4097 21 -54.4168 22 -54.2552 23 -57.4304 24 -55.5408 25 -55.5383 26 -57.4736 27 -55.4410 28 -55.5460 29 -55.5132 30 -55.3620 31 -57.4079 32 -57.4537 33 -55.3277 34 -54.1340 35 -54.0850 36 -55.4436 37 -53.8942 38 -54.1565 39 -55.5873 40 -54.1548 41 -54.3217 42 -55.2706 43 -54.2825 44 -54.1401 45 -57.3184 46 -55.3458 47 -55.4284 48 -57.3140 49 -55.2972 50 -55.4987 51 -55.2680 52 -55.2155 53 -56.9554 54 -57.5090 55 -55.3881 56 -54.2152 57 -54.3063 58 -55.7161 59 -54.1924 60 -54.2894 61 -55.9975 62 -54.4047 63 -54.5781 64 -55.4207 65 -54.6829 66 -54.5255 67 -57.2353 68 -55.4052 69 -55.4043 70 -57.2951 71 -55.2422 72 -55.3473 73 -55.3972 74 -55.3279 75 -57.3363 76 -57.1823 77 -55.3258 78 -54.1880 79 -54.2416 80 -55.7660 81 -54.1519 82 -54.2023 83 -56.4583 84 -55.0464 85 -55.0399 86 -56.0562 87 -55.1924 88 -54.6300 89 -57.8797 90 -55.6089 91 -55.6167 92 -57.7301 93 -55.4237 94 -55.4493 95 -55.4319 96 -55.4100 97 -57.3551 98 -57.3013 99 -55.4538 100 -54.5539 101 -54.4414 102 -55.8729 103 -54.3235 104 -54.5313 105 -55.4719 106 -53.7996 107 -53.8612 108 -53.6649 109 -53.9926 110 -54.0577 111 -70.2722 112 -70.6246 113 -70.9146 114 -70.8777 115 -70.7000 116 -70.5766 117 -70.6116 118 -70.7050 119 -71.1989 120 -70.8041 121 -77.2681 122 -75.8431 123 -75.8174 124 -75.9480 125 -76.0054 126 -76.8713 127 -76.1035 128 -76.1941 129 -76.1489 130 -76.1574 131 -77.3157 132 -76.0960 133 -75.9494 134 -75.5369 135 -75.7602 136 -77.1981 137 -75.8658 138 -76.0315 139 -76.0196 140 -75.8907 141 -77.1398 142 -76.7007 143 -76.4524 144 -76.0692 145 -75.9920 146 -37.9655 147 -38.1177 148 -37.6293 149 -37.6382 150 -37.7609 151 -37.7725 152 -37.4838 153 -37.5092 154 -37.7514 155 -37.6537 156 -38.4148 157 -38.2256 158 -37.2931 159 -37.4214 160 -36.9692 161 -37.2938 162 -37.3464 163 -37.4319 164 -37.5859 165 -37.4479 166 -38.2965 167 -38.1361 168 -37.2517 169 -37.7262 170 -37.4189 171 -37.4456 172 -37.6362 173 -37.7371 174 -38.0428 175 -37.8748 176 -38.1760 177 -38.2716 178 -37.2834 179 -37.6854 180 -37.3833 181 -37.2151 182 -37.8841 183 -38.1208 184 -38.1922 185 -37.7497 186 -38.3378 187 -38.3710 188 -37.7120 189 -37.7536 190 -37.6058 191 -37.8223 192 -36.8959 193 -37.0524 194 -37.3465 195 -37.5845 196 -39.8464 197 -36.8240 E-fermi : -0.3997 XC(G=0): -7.3469 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9927 2.00000 2 -22.6730 2.00000 3 -22.6653 2.00000 4 -22.6272 2.00000 5 -22.6256 2.00000 6 -22.5782 2.00000 7 -22.5646 2.00000 8 -22.5369 2.00000 9 -22.4700 2.00000 10 -22.4463 2.00000 11 -22.4081 2.00000 12 -22.4023 2.00000 13 -22.3561 2.00000 14 -22.2946 2.00000 15 -22.2252 2.00000 16 -22.1038 2.00000 17 -22.0883 2.00000 18 -21.9800 2.00000 19 -21.9347 2.00000 20 -21.8973 2.00000 21 -21.8861 2.00000 22 -21.8721 2.00000 23 -21.8005 2.00000 24 -21.7400 2.00000 25 -21.4968 2.00000 26 -20.2779 2.00000 27 -19.9540 2.00000 28 -19.8915 2.00000 29 -19.8775 2.00000 30 -19.7735 2.00000 31 -19.7361 2.00000 32 -19.7340 2.00000 33 -19.7031 2.00000 34 -19.6568 2.00000 35 -19.3834 2.00000 36 -18.1664 2.00000 37 -18.1085 2.00000 38 -17.9778 2.00000 39 -17.9391 2.00000 40 -17.7538 2.00000 41 -17.2847 2.00000 42 -17.1359 2.00000 43 -17.1181 2.00000 44 -16.9782 2.00000 45 -16.9066 2.00000 46 -16.8479 2.00000 47 -16.7697 2.00000 48 -16.6917 2.00000 49 -16.5934 2.00000 50 -16.4079 2.00000 51 -16.0234 2.00000 52 -15.9578 2.00000 53 -15.8650 2.00000 54 -15.7564 2.00000 55 -15.6240 2.00000 56 -15.3654 2.00000 57 -15.2763 2.00000 58 -15.2598 2.00000 59 -15.0758 2.00000 60 -15.0099 2.00000 61 -14.9930 2.00000 62 -14.7847 2.00000 63 -14.7542 2.00000 64 -14.7261 2.00000 65 -14.4254 2.00000 66 -14.3383 2.00000 67 -14.2951 2.00000 68 -14.2235 2.00000 69 -14.1997 2.00000 70 -14.1777 2.00000 71 -14.0879 2.00000 72 -14.0317 2.00000 73 -13.9916 2.00000 74 -13.9763 2.00000 75 -13.9303 2.00000 76 -13.8718 2.00000 77 -13.7149 2.00000 78 -13.6492 2.00000 79 -13.4935 2.00000 80 -13.3876 2.00000 81 -13.0453 2.00000 82 -12.9226 2.00000 83 -12.8864 2.00000 84 -12.7921 2.00000 85 -12.6640 2.00000 86 -12.5681 2.00000 87 -12.5557 2.00000 88 -12.5063 2.00000 89 -12.4493 2.00000 90 -12.2888 2.00000 91 -12.1741 2.00000 92 -12.0039 2.00000 93 -11.9718 2.00000 94 -11.7460 2.00000 95 -11.7082 2.00000 96 -11.6238 2.00000 97 -11.4657 2.00000 98 -11.4522 2.00000 99 -11.3244 2.00000 100 -11.2120 2.00000 101 -11.1712 2.00000 102 -11.0735 2.00000 103 -11.0447 2.00000 104 -10.9975 2.00000 105 -10.9772 2.00000 106 -10.9013 2.00000 107 -10.8382 2.00000 108 -10.6910 2.00000 109 -10.6517 2.00000 110 -10.5720 2.00000 111 -10.5495 2.00000 112 -10.5305 2.00000 113 -10.4236 2.00000 114 -10.3804 2.00000 115 -10.3397 2.00000 116 -10.2723 2.00000 117 -10.2675 2.00000 118 -10.2053 2.00000 119 -10.1858 2.00000 120 -10.1067 2.00000 121 -10.0567 2.00000 122 -10.0081 2.00000 123 -9.9219 2.00000 124 -9.8010 2.00000 125 -9.7144 2.00000 126 -9.5731 2.00000 127 -9.4730 2.00000 128 -9.4194 2.00000 129 -9.3301 2.00000 130 -9.2199 2.00000 131 -9.1771 2.00000 132 -9.1174 2.00000 133 -9.0978 2.00000 134 -9.0439 2.00000 135 -8.9516 2.00000 136 -8.8616 2.00000 137 -8.8194 2.00000 138 -8.8038 2.00000 139 -8.7889 2.00000 140 -8.7082 2.00000 141 -8.6980 2.00000 142 -8.4665 2.00000 143 -8.4035 2.00000 144 -8.3516 2.00000 145 -8.2842 2.00000 146 -8.1415 2.00000 147 -8.1065 2.00000 148 -8.0831 2.00000 149 -8.0132 2.00000 150 -7.9059 2.00000 151 -7.8632 2.00000 152 -7.8450 2.00000 153 -7.7975 2.00000 154 -7.7879 2.00000 155 -7.7136 2.00000 156 -7.6719 2.00000 157 -7.6270 2.00000 158 -7.5740 2.00000 159 -7.5274 2.00000 160 -7.4270 2.00000 161 -7.3914 2.00000 162 -7.3449 2.00000 163 -7.2990 2.00000 164 -7.2159 2.00000 165 -7.1947 2.00000 166 -7.1585 2.00000 167 -7.1416 2.00000 168 -7.1215 2.00000 169 -7.1176 2.00000 170 -7.1013 2.00000 171 -7.0553 2.00000 172 -7.0334 2.00000 173 -7.0217 2.00000 174 -7.0056 2.00000 175 -6.9638 2.00000 176 -6.9362 2.00000 177 -6.9141 2.00000 178 -6.8893 2.00000 179 -6.8553 2.00000 180 -6.8228 2.00000 181 -6.8145 2.00000 182 -6.7958 2.00000 183 -6.7487 2.00000 184 -6.7419 2.00000 185 -6.6907 2.00000 186 -6.6857 2.00000 187 -6.6601 2.00000 188 -6.6373 2.00000 189 -6.5896 2.00000 190 -6.5719 2.00000 191 -6.5246 2.00000 192 -6.4780 2.00000 193 -6.4596 2.00000 194 -6.4388 2.00000 195 -6.3984 2.00000 196 -6.3812 2.00000 197 -6.3779 2.00000 198 -6.3551 2.00000 199 -6.3356 2.00000 200 -6.2942 2.00000 201 -6.2697 2.00000 202 -6.2260 2.00000 203 -6.1963 2.00000 204 -6.1813 2.00000 205 -6.1457 2.00000 206 -6.1269 2.00000 207 -6.1061 2.00000 208 -6.0990 2.00000 209 -6.0527 2.00000 210 -6.0276 2.00000 211 -6.0056 2.00000 212 -5.9938 2.00000 213 -5.9518 2.00000 214 -5.9440 2.00000 215 -5.9197 2.00000 216 -5.9064 2.00000 217 -5.8906 2.00000 218 -5.8698 2.00000 219 -5.8522 2.00000 220 -5.8272 2.00000 221 -5.7990 2.00000 222 -5.7693 2.00000 223 -5.7567 2.00000 224 -5.7135 2.00000 225 -5.6925 2.00000 226 -5.6824 2.00000 227 -5.6390 2.00000 228 -5.6191 2.00000 229 -5.5780 2.00000 230 -5.5513 2.00000 231 -5.5326 2.00000 232 -5.5188 2.00000 233 -5.5160 2.00000 234 -5.4614 2.00000 235 -5.4513 2.00000 236 -5.4011 2.00000 237 -5.3793 2.00000 238 -5.3586 2.00000 239 -5.3296 2.00000 240 -5.3100 2.00000 241 -5.2857 2.00000 242 -5.2574 2.00000 243 -5.2401 2.00000 244 -5.2077 2.00000 245 -5.1907 2.00000 246 -5.1784 2.00000 247 -5.1205 2.00000 248 -5.1028 2.00000 249 -5.0933 2.00000 250 -5.0775 2.00000 251 -5.0570 2.00000 252 -5.0119 2.00000 253 -4.9809 2.00000 254 -4.9662 2.00000 255 -4.9409 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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 -3724.69060 115.31931 -2962.37895 -195.17297 2263.48584 1123.90851 Hartree 6056.12434 9695.74883 6535.55368 -316.54694 1155.42027 207.57868 E(xc) -2772.38445 -2774.47021 -2772.16895 0.97930 5.80163 4.91179 Local -10960.00028-18534.96253-12261.59373 538.34145 -3347.21632 -1251.62436 n-local -1260.08933 -1258.61138 -1257.80210 -8.15938 0.03853 -5.24755 augment 137.09028 139.36981 140.81482 -0.36766 2.25954 0.24779 Kinetic 11608.13128 11705.56063 11662.68120 -16.89723 -81.15445 -75.39316 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.0043731 -16.2311616 -19.0796607 2.1765705 -1.3649464 4.3816931 in kB -13.0465349 -10.5857062 -12.4434522 1.4195248 -0.8901964 2.8576707 external PRESSURE = -12.0252311 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 ----------------------------------------------------------------------------------------------- -.492E+02 -.128E+02 -.775E+02 0.528E+02 0.139E+02 0.798E+02 -.354E+01 -.113E+01 -.225E+01 0.911E-04 -.117E-02 0.259E-03 -.562E+02 0.709E+02 -.961E+02 0.567E+02 -.716E+02 0.967E+02 -.509E+00 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2.23220 0.000540 -0.001116 -0.004994 8.53968 4.14393 6.12519 0.004004 -0.000667 -0.006335 10.44199 2.91272 5.06320 -0.007713 0.006752 -0.001818 7.28385 9.10538 7.22695 -0.001495 -0.002360 -0.003352 3.17019 6.14871 7.15512 -0.002328 -0.001561 -0.000280 1.13105 10.13667 9.27265 0.002688 -0.004564 0.004704 13.49985 12.12511 9.92393 0.005453 0.003122 0.003863 3.58990 0.32446 11.53342 -0.002688 -0.002466 0.001174 4.76439 11.68207 11.01996 0.004500 -0.005342 0.006827 13.31274 3.36854 11.21410 0.009493 -0.004430 -0.010527 11.58467 3.42926 9.42722 -0.015309 -0.000003 0.006150 1.17552 5.01009 6.91416 -0.007245 -0.001731 -0.006841 2.91634 4.38968 8.55743 0.011636 -0.000534 -0.009429 11.87004 7.29166 3.71898 0.001209 0.000844 0.000237 9.78406 8.41978 8.22099 0.004788 -0.000151 0.000848 7.83813 10.63909 2.45804 -0.004096 0.003369 0.000512 6.41146 12.53489 1.73341 0.006715 -0.002102 0.002264 7.89776 1.43374 5.00367 0.006023 -0.005117 -0.001625 9.33579 13.00037 5.73550 -0.001317 0.001112 0.002514 4.05065 2.70274 3.05068 0.002722 0.005485 0.002930 2.86470 3.44938 0.98128 -0.003861 0.003455 0.003461 5.89473 1.53399 12.05058 -0.008215 -0.000507 0.002172 7.09891 0.86012 0.61593 0.004118 -0.004250 -0.000302 11.34924 6.62478 10.35198 -0.003174 -0.002077 0.003537 3.77289 2.86736 12.21311 -0.004938 -0.000548 -0.000222 ----------------------------------------------------------------------------------- total drift: -0.019217 -0.019683 0.064631 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6171759404 eV energy without entropy= -1428.6657598117 energy(sigma->0) = -1428.63337056 d Force = 0.3477985E-03[ 0.245E-03, 0.450E-03] d Energy = 0.3913639E-03-0.436E-04 d Force =-0.9933278E+00[-0.993E+00,-0.993E+00] d Ewald =-0.9933294E+00 0.159E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000391 1 .order -0.000348 -0.000450 -0.000245 (g-gl).g = 0.143E-02 g.g = 0.176E-02 gl.gl = 0.213E-02 g(Force) = 0.176E-02 g(Stress)= 0.000E+00 ortho = 0.592E-04 gamma = 0.67256 trial = 0.25008 opt step = 0.35630 (harmonic = 0.54926) maximal distance =0.00133558 next E = -1428.617231 (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 0.696 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 1.501 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 2.233 111 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 2.876 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 4.174 144 1.276 2.879 0.023 4.178 145 1.280 2.880 0.024 4.184 146 0.162 0.002 0.000 0.165 147 0.162 0.002 0.000 0.164 148 0.165 0.002 0.000 0.167 149 0.164 0.002 0.000 0.166 150 0.164 0.002 0.000 0.166 151 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 6.08 390.16 total amount of memory used by VASP MPI-rank0 691454. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 25574. kBytes fftplans : 94700. kBytes grid : 213561. kBytes one-center: 605. kBytes wavefun : 327014. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 4848.542 User time (sec): 4840.215 System time (sec): 8.327 Elapsed time (sec): 4847.863 Maximum memory used (kb): 1554520. Average memory used (kb): N/A Minor page faults: 2190592 Major page faults: 0 Voluntary context switches: 48472