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 1.41 1 1.49 3 0.029 0.591 0.882- 5 1.39 2 1.41 4 1.50 4 0.948 0.600 0.806- 123 1.23 111 1.40 3 1.50 5 0.097 0.661 0.915- 146 1.09 6 1.39 3 1.39 6 0.157 0.630 0.993- 5 1.39 7 1.41 10 1.48 7 0.152 0.535 0.034- 8 1.39 6 1.41 9 1.49 8 0.084 0.464 0.001- 147 1.09 2 1.39 7 1.39 9 0.215 0.532 0.124- 124 1.23 112 1.43 7 1.49 10 0.224 0.692 0.055- 125 1.23 112 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 11 1.40 13 1.40 13 0.347 0.802 0.330- 149 1.09 14 1.39 12 1.40 14 0.284 0.777 0.408- 121 1.37 13 1.39 15 1.40 15 0.215 0.700 0.398- 150 1.09 16 1.38 14 1.40 16 0.209 0.648 0.310- 151 1.09 15 1.38 11 1.40 17 0.331 0.911 0.521- 18 1.39 22 1.39 121 1.40 18 0.435 0.918 0.523- 152 1.09 17 1.39 19 1.40 19 0.478 0.002 0.566- 153 1.09 18 1.40 20 1.40 20 0.418 0.077 0.605- 21 1.40 19 1.40 113 1.43 21 0.314 0.070 0.599- 154 1.09 22 1.39 20 1.40 22 0.272 0.987 0.557- 155 1.09 21 1.39 17 1.39 23 0.533 0.153 0.731- 127 1.22 113 1.42 24 1.50 24 0.542 0.255 0.773- 30 1.39 25 1.40 23 1.50 25 0.471 0.315 0.728- 27 1.40 24 1.40 26 1.48 26 0.420 0.256 0.651- 128 1.22 113 1.41 25 1.48 27 0.455 0.414 0.754- 156 1.09 28 1.39 25 1.40 28 0.520 0.450 0.826- 27 1.39 29 1.40 32 1.49 29 0.593 0.390 0.869- 30 1.40 28 1.40 31 1.48 30 0.606 0.290 0.846- 157 1.09 24 1.39 29 1.40 31 0.656 0.453 0.933- 129 1.22 114 1.43 29 1.48 32 0.534 0.553 0.862- 130 1.23 114 1.42 28 1.49 33 0.688 0.636 0.932- 34 1.40 38 1.41 114 1.43 34 0.762 0.631 0.004- 158 1.09 35 1.39 33 1.40 35 0.836 0.703 0.006- 159 1.09 34 1.39 36 1.40 36 0.833 0.782 0.939- 37 1.39 35 1.40 126 1.40 37 0.756 0.790 0.870- 160 1.09 38 1.39 36 1.39 38 0.684 0.716 0.866- 161 1.09 37 1.39 33 1.41 39 0.934 0.889 0.032- 126 1.39 44 1.40 40 1.40 40 0.033 0.899 0.059- 162 1.09 39 1.40 41 1.40 41 0.057 0.928 0.156- 163 1.09 42 1.40 40 1.40 42 0.981 0.950 0.222- 41 1.40 43 1.40 115 1.43 43 0.881 0.948 0.191- 164 1.09 44 1.38 42 1.40 44 0.858 0.917 0.096- 165 1.09 43 1.38 39 1.40 45 0.932 0.914 0.393- 132 1.23 115 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 1.43 47 1.51 49 0.045 0.087 0.567- 166 1.09 47 1.39 50 1.40 50 0.989 0.072 0.652- 51 1.39 49 1.40 54 1.52 51 0.902 0.015 0.651- 52 1.39 50 1.39 53 1.47 52 0.875 0.957 0.570- 167 1.09 46 1.39 51 1.39 53 0.851 0.023 0.747- 134 1.23 116 1.40 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- 56 1.41 60 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 1.40 117 1.44 65 0.638 0.304 0.374- 174 1.09 66 1.39 64 1.40 66 0.716 0.253 0.331- 175 1.09 65 1.39 61 1.40 67 0.402 0.399 0.401- 137 1.22 117 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 1.40 68 1.40 70 1.48 70 0.534 0.511 0.395- 138 1.22 117 1.41 69 1.48 71 0.475 0.627 0.535- 176 1.09 72 1.39 69 1.40 72 0.395 0.643 0.599- 71 1.39 73 1.40 76 1.49 73 0.309 0.585 0.596- 72 1.40 74 1.40 75 1.49 74 0.300 0.503 0.533- 177 1.09 68 1.40 73 1.40 75 0.235 0.631 0.664- 139 1.23 118 1.42 73 1.49 76 0.381 0.724 0.672- 140 1.22 118 1.43 72 1.49 77 0.227 0.801 0.744- 78 1.40 82 1.41 118 1.43 78 0.126 0.812 0.723- 178 1.09 79 1.40 77 1.40 79 0.076 0.899 0.750- 179 1.08 78 1.40 80 1.40 80 0.129 0.979 0.790- 81 1.40 79 1.40 136 1.40 81 0.227 0.965 0.818- 180 1.09 80 1.40 82 1.40 82 0.276 0.876 0.797- 181 1.09 81 1.40 77 1.41 83 0.111 0.271 0.747- 135 1.24 88 1.46 84 1.52 84 0.007 0.228 0.758- 182 1.10 85 1.50 83 1.52 54 1.58 85 0.933 0.267 0.684- 183 1.09 86 1.36 84 1.50 86 0.963 0.320 0.604- 85 1.36 119 1.42 87 1.45 87 0.067 0.336 0.584- 184 1.09 88 1.35 86 1.45 88 0.138 0.311 0.650- 185 1.09 87 1.35 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 1.40 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 1.40 94 1.40 94 0.789 0.645 0.364- 93 1.40 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 1.41 120 1.42 100 0.581 0.860 0.223- 188 1.09 99 1.40 101 1.40 101 0.522 0.939 0.192- 189 1.09 100 1.40 102 1.41 102 0.522 0.027 0.248- 141 1.37 103 1.40 101 1.41 103 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 1.41 105 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 1.09 109 1.40 107 1.40 109 0.406 0.135 0.966- 194 1.09 110 1.39 108 1.40 110 0.455 0.105 0.052- 195 1.09 109 1.39 105 1.40 111 0.895 0.511 0.813- 196 1.03 1 1.39 4 1.40 112 0.252 0.630 0.136- 11 1.42 10 1.42 9 1.43 113 0.459 0.160 0.656- 26 1.41 23 1.42 20 1.43 114 0.624 0.552 0.918- 32 1.42 31 1.43 33 1.43 115 0.994 0.966 0.326- 45 1.41 48 1.43 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 1.41 67 1.43 64 1.44 118 0.280 0.718 0.704- 75 1.42 76 1.43 77 1.43 119 0.894 0.374 0.545- 89 1.41 86 1.42 92 1.44 120 0.691 0.785 0.346- 97 1.40 98 1.42 99 1.42 121 0.281 0.824 0.499- 14 1.37 17 1.40 122 0.904 0.362 0.899- 1 1.23 123 0.930 0.667 0.748- 4 1.23 124 0.230 0.463 0.181- 9 1.23 125 0.247 0.779 0.045- 10 1.23 126 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 1.22 129 0.725 0.426 0.986- 31 1.22 130 0.481 0.625 0.846- 32 1.23 131 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 1.22 139 0.151 0.601 0.679- 75 1.23 140 0.441 0.787 0.697- 76 1.22 141 0.460 0.107 0.234- 102 1.37 105 1.38 142 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 1.09 159 0.893 0.700 0.063- 35 1.09 160 0.753 0.853 0.820- 37 1.09 161 0.624 0.723 0.812- 38 1.09 162 0.093 0.879 0.008- 40 1.09 163 0.134 0.931 0.180- 41 1.09 164 0.822 0.970 0.241- 43 1.09 165 0.781 0.911 0.073- 44 1.09 166 0.110 0.136 0.565- 49 1.09 167 0.811 0.907 0.572- 52 1.09 168 0.728 0.083 0.886- 56 1.09 169 0.680 0.140 0.053- 57 1.09 170 0.986 0.199 0.122- 59 1.09 171 0.036 0.138 0.957- 60 1.09 172 0.666 0.302 0.088- 62 1.09 173 0.524 0.389 0.165- 63 1.09 174 0.631 0.307 0.455- 65 1.09 175 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 1.08 180 0.267 0.024 0.857- 81 1.09 181 0.353 0.867 0.819- 82 1.09 182 0.982 0.250 0.833- 84 1.10 183 0.854 0.254 0.699- 85 1.09 184 0.088 0.372 0.514- 87 1.09 185 0.216 0.327 0.637- 88 1.09 186 0.878 0.541 0.276- 93 1.09 187 0.723 0.625 0.610- 96 1.09 188 0.579 0.790 0.182- 100 1.09 189 0.473 0.931 0.128- 101 1.09 190 0.583 0.106 0.372- 103 1.09 191 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 = ( -13.4707392100, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 13.4707392100) A3 = ( 0.0000000000, 13.5380929100, 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 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976 position of ions in fractional coordinates (direct lattice) 0.935426460 0.444795140 0.880960490 0.022036870 0.496575890 0.925340940 0.028542860 0.591183580 0.882433970 0.948328450 0.599819850 0.805937660 0.097069380 0.661163530 0.914935660 0.157325370 0.630232680 0.992739680 0.151845360 0.534906930 0.034217540 0.084451040 0.464255390 0.000978570 0.215108740 0.532448060 0.124475840 0.223812880 0.691737430 0.055218590 0.271685970 0.673033510 0.230871560 0.340969930 0.749103620 0.241371820 0.347233470 0.801948250 0.330284710 0.283817050 0.777092650 0.408136830 0.214897440 0.699871260 0.398212490 0.208834750 0.647897320 0.309917220 0.331490950 0.910864640 0.520869890 0.434536350 0.918442680 0.523156840 0.477730300 0.002320700 0.565666040 0.417599170 0.077117060 0.604737870 0.314204110 0.070052990 0.599137800 0.271551920 0.986757350 0.556918650 0.533121080 0.153082990 0.730598330 0.541851940 0.254727540 0.773099330 0.470511740 0.315118370 0.727933620 0.419636200 0.256014000 0.650693990 0.455252220 0.413861080 0.754217210 0.520143370 0.449693480 0.825895670 0.592962030 0.389860920 0.869206250 0.605661530 0.290092370 0.846109620 0.656305150 0.453229350 0.932602040 0.534420060 0.553069180 0.861918790 0.687520410 0.635695720 0.932002740 0.762112120 0.631264910 0.004184600 0.835648790 0.703459810 0.006317950 0.833323840 0.781765930 0.938857450 0.756356930 0.789559010 0.870066680 0.683557630 0.716431050 0.866186570 0.933937150 0.888808300 0.031519630 0.033375140 0.898642470 0.059351840 0.057020940 0.928143340 0.156172610 0.980513640 0.950305520 0.222417110 0.881464760 0.948422180 0.190530810 0.857782740 0.916651540 0.096085380 0.932201430 0.914439720 0.392747500 0.936152090 0.967462640 0.487786810 0.014336000 0.035820470 0.482939480 0.050096570 0.039765550 0.377137250 0.045452160 0.087109250 0.567119580 0.988501910 0.071776040 0.652470790 0.902156980 0.015011310 0.650673530 0.875011130 0.956927880 0.569834230 0.850639500 0.022802360 0.746822100 0.003510000 0.110848800 0.757432520 0.885209120 0.109437590 0.906994820 0.785034370 0.110389420 0.936549010 0.757991490 0.143339370 0.030832660 0.830145720 0.177816650 0.096703120 0.929972490 0.175442980 0.068831550 0.957610730 0.140618670 0.975568750 0.726628660 0.251280160 0.227429310 0.656273040 0.299112900 0.167857490 0.577054570 0.349685460 0.211799250 0.567448910 0.352800280 0.314738240 0.637535150 0.303747830 0.374061260 0.716296740 0.252893790 0.331048310 0.401591180 0.399244680 0.401313690 0.381199510 0.483938740 0.471708690 0.463583390 0.547298180 0.470987030 0.533557470 0.511040730 0.394574650 0.474534670 0.627435680 0.535406640 0.395167570 0.642854790 0.599234970 0.309495970 0.584580320 0.596334200 0.300118950 0.502699170 0.533400870 0.235112990 0.630962330 0.663842460 0.380515290 0.724459790 0.671656510 0.227372240 0.800995040 0.743619090 0.126127000 0.812432800 0.723466420 0.076437970 0.899223730 0.749562870 0.128666130 0.979394810 0.789663980 0.227396570 0.964801400 0.818404180 0.276219410 0.875951970 0.797374260 0.110743330 0.270685840 0.746540900 0.006848910 0.227747360 0.757740310 0.932943180 0.266816050 0.684360540 0.962543830 0.319792250 0.604314120 0.067145250 0.336461030 0.583786000 0.138067220 0.310945680 0.650132350 0.822348440 0.435887880 0.588615100 0.806982130 0.519445200 0.520653700 0.854909440 0.498235380 0.430677610 0.913401180 0.405890930 0.444636400 0.845707560 0.559531320 0.347925080 0.789406910 0.644653360 0.363890510 0.750590570 0.669320160 0.456816900 0.756338740 0.607261510 0.538592610 0.692991430 0.761977060 0.447551200 0.749844410 0.717647930 0.291225950 0.639647880 0.868236890 0.307784470 0.580671790 0.859886300 0.222766680 0.521643110 0.939345970 0.192277480 0.521867490 0.027413900 0.247821150 0.584202880 0.036775300 0.330375030 0.643165780 0.958099600 0.360015030 0.414425320 0.128402490 0.144293630 0.326175740 0.182404700 0.152097330 0.278570280 0.212933160 0.065570710 0.317623900 0.189304730 0.972349680 0.405563970 0.134969420 0.966376350 0.455426110 0.105013980 0.051990130 0.895383400 0.511091910 0.812960570 0.252251870 0.630319570 0.136282530 0.459248280 0.159535150 0.655722400 0.623753030 0.552495530 0.917665810 0.993923450 0.966204920 0.326245590 0.911808160 0.078195710 0.809400920 0.498858600 0.418067770 0.363492960 0.279716910 0.717623140 0.703840910 0.894298140 0.373909040 0.544583290 0.691179660 0.785234870 0.346394050 0.280895110 0.823681900 0.498724040 0.903856320 0.361523930 0.899213650 0.930229890 0.667135860 0.747768070 0.230064100 0.463255750 0.181150670 0.246684830 0.778826880 0.044915340 0.909766460 0.851875570 0.938355940 0.576435440 0.077755880 0.755840240 0.356082620 0.283958350 0.592120360 0.724528030 0.426394910 0.985842800 0.481414460 0.625021150 0.846397230 0.811824810 0.205604990 0.194177230 0.886928000 0.837737030 0.374858130 0.111566840 0.094479960 0.339787860 0.768334860 0.988341980 0.765453690 0.167303870 0.276142410 0.818582190 0.091566990 0.075127890 0.804754270 0.349691070 0.328786900 0.379966300 0.607390240 0.552513920 0.361787880 0.150540700 0.601268700 0.679498110 0.440902760 0.786730420 0.696960290 0.460335110 0.106959590 0.233621940 0.781218920 0.420577610 0.668682600 0.969249210 0.364177920 0.387004470 0.651719120 0.807844540 0.514726350 0.760326950 0.719033330 0.201564200 0.100198120 0.735980160 0.884711290 0.077361050 0.391016900 0.034632100 0.388166380 0.769238430 0.179012880 0.399735750 0.862967100 0.337351400 0.164562970 0.683717240 0.459501430 0.153899070 0.589151130 0.301317750 0.482300720 0.858624000 0.497452090 0.558189460 0.006542720 0.572069430 0.267888700 0.128127370 0.630739600 0.191575650 0.976131640 0.556387250 0.398608730 0.459749790 0.719272960 0.663502030 0.244950290 0.880256660 0.763802180 0.571151240 0.057726400 0.893239600 0.700128360 0.062958620 0.753049690 0.852623370 0.819690590 0.623907990 0.723104980 0.811996790 0.092547830 0.879436420 0.007624790 0.134382850 0.930625780 0.179849120 0.822258040 0.970069250 0.241233740 0.780609860 0.911442280 0.072558010 0.109553160 0.136289380 0.564820430 0.810952380 0.907335760 0.572150930 0.728127050 0.082784630 0.886285790 0.680237480 0.140436120 0.052855400 0.986289760 0.199109020 0.121996670 0.036113280 0.137858710 0.956585530 0.665992690 0.301958100 0.087833480 0.523818380 0.389416170 0.165449260 0.630889070 0.307303990 0.454807200 0.771884250 0.215431780 0.376513710 0.539407070 0.675759580 0.536016010 0.233698930 0.456811990 0.532070360 0.083457010 0.752968770 0.689494000 0.997065350 0.900882520 0.737673220 0.266624260 0.024349220 0.856680240 0.353409830 0.867175770 0.819042520 0.982073180 0.249930000 0.832661710 0.854476090 0.254399060 0.699423210 0.087517010 0.371953690 0.513942920 0.216214720 0.326991120 0.636903460 0.878043410 0.541056160 0.276070660 0.722834710 0.625468730 0.609963470 0.579165000 0.790215960 0.181687480 0.472976030 0.930832920 0.128280920 0.583092930 0.106244420 0.371513230 0.689997870 0.965137500 0.425440940 0.297294360 0.200712320 0.225500240 0.210241730 0.256036790 0.071272400 0.436647100 0.114410140 0.894527590 0.524948360 0.064130360 0.046266290 0.837135350 0.492384710 0.767742270 0.279173730 0.213553560 0.905582140 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 91 92 92 93 93 94 94 95 95 96 96 97 97 98 98 99 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 118 118 119 119 120 120 121 121 122 122 123 123 124 124 125 125 126 126 127 127 128 128 129 129 130 130 131 131 132 132 133 133 134 134 135 135 136 136 137 137 138 138 139 139 140 140 141 141 142 142 143 143 144 144 145 145 146 146 147 147 148 148 149 149 150 150 151 151 152 152 153 153 154 154 155 155 156 156 157 157 158 158 159 159 160 160 161 161 162 162 163 163 164 164 165 165 166 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Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.074234976 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 1.000000000 Length of vectors 0.074234976 0.073865648 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 8.64, 8.60, 8.64 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.28, 17.19, 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. 21.97 22.08 21.97*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 100 number of steps for IOM NBLOCK = 1; KBLOCK = 100 inner block; outer block IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 1 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.415E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 12.01 14.00 16.00 1.00 Ionic Valenz ZVAL = 4.00 5.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.77 0.75 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 692.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0010 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 12.47 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 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.93542646 0.44479514 0.88096049 0.02203687 0.49657589 0.92534094 0.02854286 0.59118358 0.88243397 0.94832845 0.59981985 0.80593766 0.09706938 0.66116353 0.91493566 0.15732537 0.63023268 0.99273968 0.15184536 0.53490693 0.03421754 0.08445104 0.46425539 0.00097857 0.21510874 0.53244806 0.12447584 0.22381288 0.69173743 0.05521859 0.27168597 0.67303351 0.23087156 0.34096993 0.74910362 0.24137182 0.34723347 0.80194825 0.33028471 0.28381705 0.77709265 0.40813683 0.21489744 0.69987126 0.39821249 0.20883475 0.64789732 0.30991722 0.33149095 0.91086464 0.52086989 0.43453635 0.91844268 0.52315684 0.47773030 0.00232070 0.56566604 0.41759917 0.07711706 0.60473787 0.31420411 0.07005299 0.59913780 0.27155192 0.98675735 0.55691865 0.53312108 0.15308299 0.73059833 0.54185194 0.25472754 0.77309933 0.47051174 0.31511837 0.72793362 0.41963620 0.25601400 0.65069399 0.45525222 0.41386108 0.75421721 0.52014337 0.44969348 0.82589567 0.59296203 0.38986092 0.86920625 0.60566153 0.29009237 0.84610962 0.65630515 0.45322935 0.93260204 0.53442006 0.55306918 0.86191879 0.68752041 0.63569572 0.93200274 0.76211212 0.63126491 0.00418460 0.83564879 0.70345981 0.00631795 0.83332384 0.78176593 0.93885745 0.75635693 0.78955901 0.87006668 0.68355763 0.71643105 0.86618657 0.93393715 0.88880830 0.03151963 0.03337514 0.89864247 0.05935184 0.05702094 0.92814334 0.15617261 0.98051364 0.95030552 0.22241711 0.88146476 0.94842218 0.19053081 0.85778274 0.91665154 0.09608538 0.93220143 0.91443972 0.39274750 0.93615209 0.96746264 0.48778681 0.01433600 0.03582047 0.48293948 0.05009657 0.03976555 0.37713725 0.04545216 0.08710925 0.56711958 0.98850191 0.07177604 0.65247079 0.90215698 0.01501131 0.65067353 0.87501113 0.95692788 0.56983423 0.85063950 0.02280236 0.74682210 0.00351000 0.11084880 0.75743252 0.88520912 0.10943759 0.90699482 0.78503437 0.11038942 0.93654901 0.75799149 0.14333937 0.03083266 0.83014572 0.17781665 0.09670312 0.92997249 0.17544298 0.06883155 0.95761073 0.14061867 0.97556875 0.72662866 0.25128016 0.22742931 0.65627304 0.29911290 0.16785749 0.57705457 0.34968546 0.21179925 0.56744891 0.35280028 0.31473824 0.63753515 0.30374783 0.37406126 0.71629674 0.25289379 0.33104831 0.40159118 0.39924468 0.40131369 0.38119951 0.48393874 0.47170869 0.46358339 0.54729818 0.47098703 0.53355747 0.51104073 0.39457465 0.47453467 0.62743568 0.53540664 0.39516757 0.64285479 0.59923497 0.30949597 0.58458032 0.59633420 0.30011895 0.50269917 0.53340087 0.23511299 0.63096233 0.66384246 0.38051529 0.72445979 0.67165651 0.22737224 0.80099504 0.74361909 0.12612700 0.81243280 0.72346642 0.07643797 0.89922373 0.74956287 0.12866613 0.97939481 0.78966398 0.22739657 0.96480140 0.81840418 0.27621941 0.87595197 0.79737426 0.11074333 0.27068584 0.74654090 0.00684891 0.22774736 0.75774031 0.93294318 0.26681605 0.68436054 0.96254383 0.31979225 0.60431412 0.06714525 0.33646103 0.58378600 0.13806722 0.31094568 0.65013235 0.82234844 0.43588788 0.58861510 0.80698213 0.51944520 0.52065370 0.85490944 0.49823538 0.43067761 0.91340118 0.40589093 0.44463640 0.84570756 0.55953132 0.34792508 0.78940691 0.64465336 0.36389051 0.75059057 0.66932016 0.45681690 0.75633874 0.60726151 0.53859261 0.69299143 0.76197706 0.44755120 0.74984441 0.71764793 0.29122595 0.63964788 0.86823689 0.30778447 0.58067179 0.85988630 0.22276668 0.52164311 0.93934597 0.19227748 0.52186749 0.02741390 0.24782115 0.58420288 0.03677530 0.33037503 0.64316578 0.95809960 0.36001503 0.41442532 0.12840249 0.14429363 0.32617574 0.18240470 0.15209733 0.27857028 0.21293316 0.06557071 0.31762390 0.18930473 0.97234968 0.40556397 0.13496942 0.96637635 0.45542611 0.10501398 0.05199013 0.89538340 0.51109191 0.81296057 0.25225187 0.63031957 0.13628253 0.45924828 0.15953515 0.65572240 0.62375303 0.55249553 0.91766581 0.99392345 0.96620492 0.32624559 0.91180816 0.07819571 0.80940092 0.49885860 0.41806777 0.36349296 0.27971691 0.71762314 0.70384091 0.89429814 0.37390904 0.54458329 0.69117966 0.78523487 0.34639405 0.28089511 0.82368190 0.49872404 0.90385632 0.36152393 0.89921365 0.93022989 0.66713586 0.74776807 0.23006410 0.46325575 0.18115067 0.24668483 0.77882688 0.04491534 0.90976646 0.85187557 0.93835594 0.57643544 0.07775588 0.75584024 0.35608262 0.28395835 0.59212036 0.72452803 0.42639491 0.98584280 0.48141446 0.62502115 0.84639723 0.81182481 0.20560499 0.19417723 0.88692800 0.83773703 0.37485813 0.11156684 0.09447996 0.33978786 0.76833486 0.98834198 0.76545369 0.16730387 0.27614241 0.81858219 0.09156699 0.07512789 0.80475427 0.34969107 0.32878690 0.37996630 0.60739024 0.55251392 0.36178788 0.15054070 0.60126870 0.67949811 0.44090276 0.78673042 0.69696029 0.46033511 0.10695959 0.23362194 0.78121892 0.42057761 0.66868260 0.96924921 0.36417792 0.38700447 0.65171912 0.80784454 0.51472635 0.76032695 0.71903333 0.20156420 0.10019812 0.73598016 0.88471129 0.07736105 0.39101690 0.03463210 0.38816638 0.76923843 0.17901288 0.39973575 0.86296710 0.33735140 0.16456297 0.68371724 0.45950143 0.15389907 0.58915113 0.30131775 0.48230072 0.85862400 0.49745209 0.55818946 0.00654272 0.57206943 0.26788870 0.12812737 0.63073960 0.19157565 0.97613164 0.55638725 0.39860873 0.45974979 0.71927296 0.66350203 0.24495029 0.88025666 0.76380218 0.57115124 0.05772640 0.89323960 0.70012836 0.06295862 0.75304969 0.85262337 0.81969059 0.62390799 0.72310498 0.81199679 0.09254783 0.87943642 0.00762479 0.13438285 0.93062578 0.17984912 0.82225804 0.97006925 0.24123374 0.78060986 0.91144228 0.07255801 0.10955316 0.13628938 0.56482043 0.81095238 0.90733576 0.57215093 0.72812705 0.08278463 0.88628579 0.68023748 0.14043612 0.05285540 0.98628976 0.19910902 0.12199667 0.03611328 0.13785871 0.95658553 0.66599269 0.30195810 0.08783348 0.52381838 0.38941617 0.16544926 0.63088907 0.30730399 0.45480720 0.77188425 0.21543178 0.37651371 0.53940707 0.67575958 0.53601601 0.23369893 0.45681199 0.53207036 0.08345701 0.75296877 0.68949400 0.99706535 0.90088252 0.73767322 0.26662426 0.02434922 0.85668024 0.35340983 0.86717577 0.81904252 0.98207318 0.24993000 0.83266171 0.85447609 0.25439906 0.69942321 0.08751701 0.37195369 0.51394292 0.21621472 0.32699112 0.63690346 0.87804341 0.54105616 0.27607066 0.72283471 0.62546873 0.60996347 0.57916500 0.79021596 0.18168748 0.47297603 0.93083292 0.12828092 0.58309293 0.10624442 0.37151323 0.68999787 0.96513750 0.42544094 0.29729436 0.20071232 0.22550024 0.21024173 0.25603679 0.07127240 0.43664710 0.11441014 0.89452759 0.52494836 0.06413036 0.04626629 0.83713535 0.49238471 0.76774227 0.27917373 0.21355356 0.90558214 position of ions in cartesian coordinates (Angst): 12.60088589 6.02167793 11.86718902 0.29685293 6.72269054 12.46502648 0.38449342 8.00349823 11.88703788 12.77468524 8.12041686 10.85657604 1.30759630 8.95089330 12.32485967 2.11928903 8.53214858 13.37293733 2.04546924 7.24161972 0.46093556 1.13761794 6.28513260 0.01318206 2.89767374 7.20833131 1.67678158 3.01492494 9.36480560 0.74383523 3.65981085 9.11159019 3.11001058 4.59311701 10.14143441 3.25145684 4.67749152 10.85684992 4.44917919 3.82322546 10.52035250 5.49790480 2.89482737 9.47492214 5.36421660 2.81315846 8.77129411 4.17481405 4.46542814 12.33137012 7.01650245 5.85352585 12.43396233 7.04730936 6.43538028 0.03141785 7.61993970 5.62536951 1.04401792 8.14626614 4.23256162 0.94838389 8.07082905 3.65800510 13.35881268 7.50210590 7.18153504 2.07245174 9.84169957 7.29914617 3.44852510 10.41421946 6.33814094 4.26610177 9.80580396 5.65280981 3.46594132 8.76532904 6.13258393 5.60288975 10.15986334 7.00671569 6.08799211 11.12542519 7.98763687 5.27797336 11.70885071 8.15870852 3.92729746 11.39772203 8.84091552 6.13586105 12.56283887 7.19903326 7.48750194 11.61068324 9.26140814 8.60610772 12.55476585 10.26621362 8.54612300 0.05636966 11.25680692 9.52350427 0.08510746 11.22548813 10.58361979 12.64710386 10.18868695 10.68912324 11.72044134 9.20802657 9.69911012 11.66817339 12.58082379 12.03276934 0.42459272 0.44958781 12.16590525 0.79951316 0.76811421 12.56529077 2.10376050 13.20824354 12.86532442 2.99612288 11.87398190 12.83982759 2.56659085 11.55496759 12.40971371 1.29434110 12.55744235 12.37976989 5.29059915 12.61066067 13.09759911 6.57084891 0.19311652 0.48494085 6.50555179 0.67483783 0.53834971 5.08031754 0.61227419 1.17929312 7.63951996 13.31585144 0.97171070 8.78926385 12.15272140 0.20322451 8.76505343 11.78704674 12.95497855 7.67608831 11.45874287 0.30870047 10.06024575 0.04728229 1.50068135 10.20317595 11.92442120 1.48157626 12.21789069 10.57499327 1.49446222 12.61600747 10.21070569 1.94054171 0.41533872 11.18267650 2.40729833 1.30266251 12.52741689 2.37516336 0.92721186 12.89972441 1.90370862 13.14163221 9.78822518 3.40185415 3.06364092 8.84048297 4.04941823 2.26116447 7.77335162 4.73407425 2.85309246 7.64395628 4.77624297 4.23975675 8.58806974 4.11216634 5.03888168 9.64904658 3.42369963 4.45946545 5.40973005 5.40501157 5.40599206 5.13503919 6.55160762 6.35426475 6.24481095 7.40937361 6.34454345 7.18741353 6.91851688 5.31521221 6.39233279 8.49428253 7.21232322 5.32319928 8.70302787 8.07213801 4.16913950 7.91410269 8.03306249 4.04282411 6.80558807 7.18530401 3.16714577 8.54202665 8.94244866 5.12582224 9.80780395 9.04770968 3.06287215 10.84394527 10.01709883 1.69902392 10.99879073 9.74562747 1.02967596 12.17377440 10.09716594 1.73322788 13.25913793 10.63735754 3.06319989 13.06157099 11.02450928 3.72087964 11.85871915 10.74122071 1.49179452 3.66457005 10.05645777 0.09225988 3.08326492 10.20732210 12.56743428 3.61218047 9.21884236 12.96617691 4.32937719 8.14055791 0.90449615 4.55504068 7.86402896 1.85986751 4.20961151 8.75776334 11.07764137 5.90109062 7.92908051 10.87064582 7.03229738 7.01359021 11.51626211 6.74515687 5.80154577 12.30418909 5.49498912 5.98958099 11.39230599 7.57498700 4.68680802 10.63389462 8.72737708 4.90187416 10.11100982 9.06131851 6.15366133 10.18844192 8.22116274 7.25524059 9.33510683 10.31571623 6.02884550 10.10095850 9.71558435 3.92302882 8.61652978 11.75427168 4.14608433 7.82207825 11.64122062 3.00083185 7.02691830 12.71695302 2.59011979 7.02994086 0.37113193 3.33833408 7.86964464 0.49786743 4.45039587 8.66391849 12.97084140 4.84966858 5.58261541 1.73832484 1.94374186 4.39382833 2.46941178 2.04886347 3.75254759 2.88270890 0.88328593 4.27862872 2.56282502 13.09826896 5.46324647 1.82722855 13.01780379 6.13492636 1.42168902 0.70034548 12.06147627 6.91920976 10.95117983 3.39801916 8.53332490 1.83582642 6.18641381 2.15980168 8.83306544 8.40241440 7.47973582 12.36163681 13.38888359 13.08057198 4.39476926 12.28272993 1.05862079 10.90322871 6.71999410 5.65984031 4.89651887 3.76799355 9.71524874 9.48125734 12.04685702 5.06201532 7.33593948 9.31070095 10.63058263 4.66618391 3.78386477 11.15108209 6.71818148 12.17561277 4.89434455 12.11307257 12.53088425 9.03174726 10.07298866 3.09913349 6.27159938 2.44023343 3.32302701 10.54383066 0.60504283 12.25522672 11.53277061 12.64034815 7.76501148 1.05266633 10.18172676 4.79669611 3.84425452 7.97629895 9.75992814 5.77257391 13.28003126 6.48500864 8.46159440 11.40159635 10.93588030 2.78349946 2.61571083 11.94757579 11.34136175 5.04961611 1.50288781 1.27907848 4.57719365 10.35003853 13.38026555 10.31122704 2.25370680 3.73844160 11.02690720 1.23347504 1.01708835 10.84063490 4.71059721 4.45114760 5.11842694 8.18199552 7.47998478 4.87355018 2.02789451 8.14003152 9.15334183 5.93928610 10.65082952 9.38857031 6.20105422 1.44802887 3.14706023 10.52359634 5.69381876 9.00764892 13.05650334 4.93027452 5.21323629 8.77913830 10.93667444 6.93374443 10.24216606 9.73434003 2.71521877 1.34974274 9.96376779 11.91771506 1.04211053 5.29362312 0.46651999 5.22888808 10.41402134 2.41143582 5.38473604 11.68292878 4.54437273 2.21678485 9.25622752 6.18982393 2.07313424 7.97598274 4.05897283 6.49694722 11.62413149 6.70104737 7.51922465 0.08857595 7.70619810 3.60865882 1.73460024 8.49652866 2.58066562 13.21496083 7.49494754 5.36955425 6.22413537 9.68913846 8.93786281 3.31615978 11.85770790 10.28897997 7.73229855 0.77761728 12.03259770 9.47840279 0.84809915 10.14413599 11.54289440 11.04183817 8.40450182 9.78946240 10.93819700 1.24668768 11.90589196 0.10271156 1.81023633 12.59889827 2.42270059 11.07642362 13.13288764 3.24959680 10.51539185 12.33919027 0.97741003 1.47576205 1.84509829 7.60854871 10.92412802 12.28359582 7.70729597 9.80840960 1.12074601 11.93892474 9.16330169 1.90123724 0.71200131 13.28605214 2.69555641 1.64338533 0.48647258 1.86634402 12.88591421 8.97141384 4.08793681 1.18318190 7.05622079 5.27195229 2.22872383 8.49854213 4.16030997 6.12658918 10.39785143 2.91653545 5.07191800 7.26621197 9.14849598 7.22053188 3.14809734 6.18436316 7.16738106 1.12422762 10.19376117 9.28799386 13.43120731 12.19623126 9.93700357 3.59162587 0.32964200 11.54011610 4.76069165 11.73990614 11.03310819 13.22925169 3.38357556 11.21656875 11.51042457 3.44407811 9.42174766 1.17891882 5.03554361 6.92319104 2.91257211 4.42683616 8.57956041 11.82789379 7.32486856 3.71887586 9.73711787 8.46765378 8.21665883 7.80178067 10.69801709 2.44746466 6.37133675 12.60170255 1.72803882 7.85469280 1.43834683 5.00455783 9.29478136 13.06612115 5.73100395 4.00477479 2.71726204 3.03765492 2.83211152 3.46624985 0.96009191 5.88195921 1.54889511 12.04994788 7.07144246 0.86820277 0.62324113 11.27683198 6.66594995 10.34205590 3.76067651 2.89110794 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= 21 IYMAX= 22 IZMAX= 21 IXMIN= -21 IYMIN= -22 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 691458. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 25578. kBytes fftplans : 94700. kBytes grid : 213561. kBytes one-center: 605. kBytes wavefun : 327014. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 43 NGY = 45 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) : 0.3952541E+04 (-0.2894472E+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 = -6724.88599585 -Hartree energ DENC = -20329.79315823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2456.80456609 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = -0.05539183 eigenvalues EBANDS = -2509.58378719 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3952.54117430 eV energy without entropy = 3952.59656613 energy(sigma->0) = 3952.55963824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1156 total energy-change (2. order) :-0.5004573E+04 (-0.4824030E+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 = -6724.88599585 -Hartree energ DENC = -20329.79315823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2456.80456609 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = 0.03150624 eigenvalues EBANDS = -7514.24397966 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1052.03212010 eV energy without entropy = -1052.06362635 energy(sigma->0) = -1052.04262219 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) :-0.4735951E+03 (-0.4686829E+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 = -6724.88599585 -Hartree energ DENC = -20329.79315823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2456.80456609 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = 0.06346240 eigenvalues EBANDS = -7987.87106484 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1525.62724913 eV energy without entropy = -1525.69071153 energy(sigma->0) = -1525.64840326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1076 total energy-change (2. order) :-0.1205987E+02 (-0.1201130E+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 = -6724.88599585 -Hartree energ DENC = -20329.79315823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2456.80456609 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = 0.06450032 eigenvalues EBANDS = -7999.93197170 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1537.68711806 eV energy without entropy = -1537.75161838 energy(sigma->0) = -1537.70861817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 1100 total energy-change (2. order) :-0.3966622E+00 (-0.3960613E+00) number of electron 692.0000057 magnetization augmentation part 32.9809878 magnetization Broyden mixing: rms(total) = 0.62456E+01 rms(broyden)= 0.62393E+01 rms(prec ) = 0.72177E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6724.88599585 -Hartree energ DENC = -20329.79315823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2456.80456609 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = 0.06453318 eigenvalues EBANDS = -8000.32866672 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1538.08378022 eV energy without entropy = -1538.14831340 energy(sigma->0) = -1538.10529128 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 996 total energy-change (2. order) : 0.8982023E+02 (-0.1742493E+02) number of electron 692.0000062 magnetization augmentation part 29.7716876 magnetization Broyden mixing: rms(total) = 0.34014E+01 rms(broyden)= 0.33999E+01 rms(prec ) = 0.37707E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3775 1.3775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6724.88599585 -Hartree energ DENC = -21273.97857634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2513.69488801 PAW double counting = 36146.64485660 -36280.94714126 entropy T*S EENTRO = 0.05598801 eigenvalues EBANDS = -7008.87540258 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1448.26355080 eV energy without entropy = -1448.31953882 energy(sigma->0) = -1448.28221347 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1060 total energy-change (2. order) : 0.1777535E+02 (-0.4796033E+01) number of electron 692.0000058 magnetization augmentation part 29.9095497 magnetization Broyden mixing: rms(total) = 0.15939E+01 rms(broyden)= 0.15936E+01 rms(prec ) = 0.17132E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5385 0.9690 2.1080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6724.88599585 -Hartree energ DENC = -21800.22898404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2543.65061518 PAW double counting = 50260.85872711 -50398.56347128 entropy T*S EENTRO = 0.05342552 eigenvalues EBANDS = -6491.40035245 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1430.48820320 eV energy without entropy = -1430.54162872 energy(sigma->0) = -1430.50601171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1036 total energy-change (2. order) : 0.1850278E+01 (-0.1066569E+01) number of electron 692.0000055 magnetization augmentation part 29.5498472 magnetization Broyden mixing: rms(total) = 0.57983E+00 rms(broyden)= 0.57956E+00 rms(prec ) = 0.62571E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5547 2.3662 0.9561 1.3418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6724.88599585 -Hartree energ DENC = -22079.59853023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2561.69223891 PAW double counting = 61156.01076572 -61296.00161342 entropy T*S EENTRO = 0.05134466 eigenvalues EBANDS = -6225.93396735 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.63792494 eV energy without entropy = -1428.68926961 energy(sigma->0) = -1428.65503983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1052 total energy-change (2. order) : 0.5039874E-01 (-0.1303963E+00) number of electron 692.0000056 magnetization augmentation part 29.3410882 magnetization Broyden mixing: rms(total) = 0.19832E+00 rms(broyden)= 0.19805E+00 rms(prec ) = 0.23329E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4777 2.3631 0.9276 0.9276 1.6926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6724.88599585 -Hartree energ DENC = -22122.85884401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2565.09429230 PAW double counting = 64872.56990337 -65011.95440579 entropy T*S EENTRO = 0.05580083 eigenvalues EBANDS = -6186.63610965 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.58752620 eV energy without entropy = -1428.64332703 energy(sigma->0) = -1428.60612648 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 996 total energy-change (2. order) : 0.2417449E-02 (-0.3424256E-01) number of electron 692.0000056 magnetization augmentation part 29.4357633 magnetization Broyden mixing: rms(total) = 0.69912E-01 rms(broyden)= 0.69790E-01 rms(prec ) = 0.97255E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3872 2.3098 1.7536 0.9270 0.9728 0.9728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6724.88599585 -Hartree energ DENC = -22118.71499253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2564.69474875 PAW double counting = 65417.08911588 -65555.84903032 entropy T*S EENTRO = 0.05171829 eigenvalues EBANDS = -6190.99850557 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.58510875 eV energy without entropy = -1428.63682704 energy(sigma->0) = -1428.60234818 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) :-0.6722200E-02 (-0.8025169E-02) number of electron 692.0000056 magnetization augmentation part 29.4579353 magnetization Broyden mixing: rms(total) = 0.39842E-01 rms(broyden)= 0.39767E-01 rms(prec ) = 0.62830E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3200 2.2660 1.8387 1.1953 0.9055 0.9055 0.8088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6724.88599585 -Hartree energ DENC = -22122.45825594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2564.75665375 PAW double counting = 65419.69437447 -65558.37611669 entropy T*S EENTRO = 0.05342162 eigenvalues EBANDS = -6187.40374491 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.59183095 eV energy without entropy = -1428.64525257 energy(sigma->0) = -1428.60963816 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 996 total energy-change (2. order) :-0.8985884E-03 (-0.1105822E-02) number of electron 692.0000056 magnetization augmentation part 29.4472849 magnetization Broyden mixing: rms(total) = 0.23143E-01 rms(broyden)= 0.23121E-01 rms(prec ) = 0.40160E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3767 2.2855 2.2855 1.2473 1.2473 0.9564 0.9564 0.6582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6724.88599585 -Hartree energ DENC = -22128.39718558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2565.00015927 PAW double counting = 65401.08707625 -65539.75687544 entropy T*S EENTRO = 0.05173051 eigenvalues EBANDS = -6181.71947130 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.59272954 eV energy without entropy = -1428.64446005 energy(sigma->0) = -1428.60997304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 964 total energy-change (2. order) : 0.8832304E-03 (-0.6444900E-03) number of electron 692.0000056 magnetization augmentation part 29.4439407 magnetization Broyden mixing: rms(total) = 0.11243E-01 rms(broyden)= 0.11231E-01 rms(prec ) = 0.20685E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4165 2.5272 2.5272 1.5320 0.9734 0.9734 1.0790 1.0790 0.6410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6724.88599585 -Hartree energ DENC = -22135.48889992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2565.25722703 PAW double counting = 65391.02328285 -65529.64397719 entropy T*S EENTRO = 0.05170923 eigenvalues EBANDS = -6174.93302507 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.59184631 eV energy without entropy = -1428.64355554 energy(sigma->0) = -1428.60908272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1084 total energy-change (2. order) : 0.1635652E-02 (-0.3275279E-03) number of electron 692.0000056 magnetization augmentation part 29.4428926 magnetization Broyden mixing: rms(total) = 0.67922E-02 rms(broyden)= 0.67839E-02 rms(prec ) = 0.10780E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4472 2.9330 2.5533 1.6091 1.1782 1.1782 0.9839 0.9839 0.9643 0.6408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6724.88599585 -Hartree energ DENC = -22139.59275081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2565.40128423 PAW double counting = 65361.86281633 -65500.47862384 entropy T*S EENTRO = 0.05112345 eigenvalues EBANDS = -6170.97589677 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.59021066 eV energy without entropy = -1428.64133411 energy(sigma->0) = -1428.60725181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) : 0.5354108E-03 (-0.1392141E-03) number of electron 692.0000056 magnetization augmentation part 29.4432578 magnetization Broyden mixing: rms(total) = 0.41874E-02 rms(broyden)= 0.41809E-02 rms(prec ) = 0.64213E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4634 3.4074 2.4284 1.7758 1.3567 1.0222 1.0222 1.0557 0.9612 0.9612 0.6431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6724.88599585 -Hartree energ DENC = -22140.61901269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2565.42658917 PAW double counting = 65339.05015549 -65477.66722371 entropy T*S EENTRO = 0.05069719 eigenvalues EBANDS = -6169.97271744 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.58967525 eV energy without entropy = -1428.64037243 energy(sigma->0) = -1428.60657431 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1052 total energy-change (2. order) : 0.1836844E-03 (-0.2277995E-04) number of electron 692.0000056 magnetization augmentation part 29.4422300 magnetization Broyden mixing: rms(total) = 0.24714E-02 rms(broyden)= 0.24691E-02 rms(prec ) = 0.40842E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4897 3.7390 2.3554 2.1160 1.4442 1.0784 1.0784 1.0156 1.0156 0.9503 0.9503 0.6439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6724.88599585 -Hartree energ DENC = -22141.19531965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2565.44449827 PAW double counting = 65337.45776777 -65476.07634267 entropy T*S EENTRO = 0.05047804 eigenvalues EBANDS = -6169.41241008 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.58949156 eV energy without entropy = -1428.63996961 energy(sigma->0) = -1428.60631758 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) : 0.8039950E-04 (-0.3976930E-05) number of electron 692.0000056 magnetization augmentation part 29.4421579 magnetization Broyden mixing: rms(total) = 0.12998E-02 rms(broyden)= 0.12984E-02 rms(prec ) = 0.25503E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5497 4.0836 2.4952 2.4952 1.5135 1.5135 0.9732 0.9732 0.6444 0.9428 0.9428 1.0095 1.0095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6724.88599585 -Hartree energ DENC = -22141.23575570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2565.43788987 PAW double counting = 65336.00464828 -65474.62380898 entropy T*S EENTRO = 0.05010422 eigenvalues EBANDS = -6169.36432561 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.58941116 eV energy without entropy = -1428.63951538 energy(sigma->0) = -1428.60611257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 964 total energy-change (2. order) : 0.4067716E-04 (-0.2606001E-05) number of electron 692.0000056 magnetization augmentation part 29.4422340 magnetization Broyden mixing: rms(total) = 0.78386E-03 rms(broyden)= 0.78239E-03 rms(prec ) = 0.16820E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5930 4.5614 2.8170 2.4348 1.7659 1.4300 1.1258 1.1258 0.9669 0.9669 0.6447 0.9556 0.9556 0.9590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6724.88599585 -Hartree energ DENC = -22141.15850781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2565.42749912 PAW double counting = 65336.68930027 -65475.30813940 entropy T*S EENTRO = 0.04972416 eigenvalues EBANDS = -6169.43108358 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.58937049 eV energy without entropy = -1428.63909464 energy(sigma->0) = -1428.60594521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1100 total energy-change (2. order) : 0.1920892E-04 (-0.4237605E-05) number of electron 692.0000056 magnetization augmentation part 29.4425121 magnetization Broyden mixing: rms(total) = 0.62719E-03 rms(broyden)= 0.62559E-03 rms(prec ) = 0.12511E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5700 4.6895 2.9628 2.4567 1.7990 1.3983 1.1759 1.1759 0.9697 0.9697 0.6446 0.9556 0.9556 0.9134 0.9134 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6724.88599585 -Hartree energ DENC = -22141.03788897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2565.41899860 PAW double counting = 65337.48867970 -65476.10688309 entropy T*S EENTRO = 0.04934212 eigenvalues EBANDS = -6169.54343639 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.58935128 eV energy without entropy = -1428.63869340 energy(sigma->0) = -1428.60579865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 860 total energy-change (2. order) : 0.8852032E-05 (-0.2422837E-05) number of electron 692.0000056 magnetization augmentation part 29.4425121 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6724.88599585 -Hartree energ DENC = -22141.04795734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2565.41988923 PAW double counting = 65339.22633509 -65477.84497011 entropy T*S EENTRO = 0.04909440 eigenvalues EBANDS = -6169.53357045 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.58934243 eV energy without entropy = -1428.63843683 energy(sigma->0) = -1428.60570723 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test 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0.045830 0.017310 1.12423 10.19376 9.28799 0.025973 0.085600 0.042332 13.43121 12.19623 9.93700 -0.015690 0.003617 -0.010178 3.59163 0.32964 11.54012 -0.018065 -0.083954 -0.043976 4.76069 11.73991 11.03311 0.002245 0.002540 0.002006 13.22925 3.38358 11.21657 0.003776 -0.020390 -0.006674 11.51042 3.44408 9.42175 0.003255 0.005479 -0.001875 1.17892 5.03554 6.92319 -0.014161 -0.020962 0.031519 2.91257 4.42684 8.57956 -0.009691 -0.008369 0.002244 11.82789 7.32487 3.71888 -0.010569 0.008747 -0.006337 9.73712 8.46765 8.21666 0.005683 -0.011146 0.007491 7.80178 10.69802 2.44746 -0.018167 0.128018 0.053383 6.37134 12.60170 1.72804 0.003880 0.005911 0.002690 7.85469 1.43835 5.00456 0.019243 -0.110079 -0.051142 9.29478 13.06612 5.73100 0.003425 -0.010301 0.006780 4.00477 2.71726 3.03765 0.011380 -0.002150 0.000724 2.83211 3.46625 0.96009 0.044154 -0.017878 0.001146 5.88196 1.54890 12.04995 -0.012096 0.007828 0.009402 7.07144 0.86820 0.62324 -0.041900 0.023534 0.003371 11.27683 6.66595 10.34206 0.001549 0.006484 -0.004574 3.76068 2.89111 12.19886 0.004134 -0.012103 0.002198 ----------------------------------------------------------------------------------- total drift: -0.027902 -0.057992 0.036652 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.5893424255 eV energy without entropy= -1428.6384368275 energy(sigma->0) = -1428.60570723 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 1) --------------------------------------- eigenvalue-minimisations : 900 total energy-change (2. order) : 0.2167815E+00 (-0.2419966E+01) number of electron 692.0000079 magnetization augmentation part 29.5514796 magnetization free energy = -0.142837256973E+04 energy without entropy= -0.142842285490E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 2) --------------------------------------- eigenvalue-minimisations : 1044 total energy-change (2. order) :-0.6544133E-01 (-0.9149686E-01) number of electron 692.0000079 magnetization augmentation part 29.5604499 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9740 0.9740 free energy = -0.142843801105E+04 energy without entropy= -0.142848843030E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 3) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) : 0.1136774E-01 (-0.2790206E-02) number of electron 692.0000079 magnetization augmentation part 29.5640822 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4315 1.0980 1.7651 free energy = -0.142842664331E+04 energy without entropy= -0.142847795521E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 4) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) : 0.2844379E-02 (-0.1529172E-02) number of electron 692.0000079 magnetization augmentation part 29.5677821 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4476 2.2627 1.0401 1.0401 free energy = -0.142842379893E+04 energy without entropy= -0.142847586615E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 5) --------------------------------------- eigenvalue-minimisations : 1044 total energy-change (2. order) :-0.8131575E-04 (-0.3324921E-03) number of electron 692.0000079 magnetization augmentation part 29.5606848 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3654 2.3825 1.1509 1.1509 0.7772 free energy = -0.142842388025E+04 energy without entropy= -0.142847674819E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 6) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) : 0.6087682E-04 (-0.3262164E-04) number of electron 692.0000079 magnetization augmentation part 29.5600463 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3046 2.3065 1.2720 1.2720 0.8363 0.8363 free energy = -0.142842381937E+04 energy without entropy= -0.142847664831E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 7) --------------------------------------- eigenvalue-minimisations : 1060 total energy-change (2. order) : 0.3936189E-04 (-0.7861400E-05) number of electron 692.0000079 magnetization augmentation part 29.5609054 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3101 2.4195 1.4594 1.4594 0.9434 0.9434 0.6356 free energy = -0.142842378001E+04 energy without entropy= -0.142847687742E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 8) --------------------------------------- eigenvalue-minimisations : 756 total energy-change (2. order) : 0.2698810E-04 (-0.1820126E-05) number of electron 692.0000079 magnetization augmentation part 29.5610380 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3423 2.5662 1.7413 1.5026 0.9847 0.9847 0.9804 0.6361 free energy = -0.142842375302E+04 energy without entropy= -0.142847700397E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 9) --------------------------------------- eigenvalue-minimisations : 756 total energy-change (2. order) : 0.1697738E-04 (-0.1517204E-05) number of electron 692.0000079 magnetization augmentation part 29.5610925 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3726 2.5660 2.0681 1.4102 1.4102 0.9549 0.9549 0.9828 0.6339 free energy = -0.142842373604E+04 energy without entropy= -0.142847722084E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 10) --------------------------------------- eigenvalue-minimisations : 796 total energy-change (2. order) : 0.9680785E-05 (-0.1904250E-05) number of electron 692.0000079 magnetization augmentation part 29.5610925 magnetization free energy = -0.142842372636E+04 energy without entropy= -0.142847743277E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1363 2 -55.1658 3 -55.1840 4 -57.1373 5 -55.0443 6 -55.2338 7 -55.2532 8 -55.1523 9 -57.2244 10 -57.2558 11 -55.3237 12 -54.4189 13 -54.3106 14 -55.8490 15 -54.3677 16 -54.4775 17 -55.6701 18 -54.2486 19 -54.3504 20 -55.3910 21 -54.4018 22 -54.2350 23 -57.4542 24 -55.5193 25 -55.5189 26 -57.4607 27 -55.4213 28 -55.5256 29 -55.4944 30 -55.3471 31 -57.4054 32 -57.4780 33 -55.3390 34 -54.1414 35 -54.0928 36 -55.4587 37 -53.9139 38 -54.1660 39 -55.6064 40 -54.1752 41 -54.3316 42 -55.2721 43 -54.2915 44 -54.1580 45 -57.3328 46 -55.3214 47 -55.4038 48 -57.3127 49 -55.2824 50 -55.4835 51 -55.2547 52 -55.2011 53 -56.9705 54 -57.5092 55 -55.4064 56 -54.2423 57 -54.3274 58 -55.7346 59 -54.2159 60 -54.3065 61 -55.9964 62 -54.3961 63 -54.5683 64 -55.4027 65 -54.6702 66 -54.5206 67 -57.2465 68 -55.3725 69 -55.3726 70 -57.2749 71 -55.2231 72 -55.3200 73 -55.3674 74 -55.3004 75 -57.3116 76 -57.1817 77 -55.2842 78 -54.1536 79 -54.2096 80 -55.7344 81 -54.1250 82 -54.1755 83 -56.4755 84 -55.0669 85 -55.0448 86 -56.0610 87 -55.2004 88 -54.6403 89 -57.8729 90 -55.6073 91 -55.6151 92 -57.7419 93 -55.4219 94 -55.4559 95 -55.4348 96 -55.4087 97 -57.3728 98 -57.3156 99 -55.4678 100 -54.5646 101 -54.4509 102 -55.8864 103 -54.3316 104 -54.5365 105 -55.4942 106 -53.8317 107 -53.8886 108 -53.6857 109 -54.0119 110 -54.0801 111 -70.1608 112 -70.4930 113 -70.8491 114 -70.8268 115 -70.6232 116 -70.5814 117 -70.5425 118 -70.6289 119 -71.1791 120 -70.7879 121 -77.2151 122 -75.9455 123 -75.8635 124 -76.0174 125 -76.1273 126 -76.8975 127 -76.2218 128 -76.1936 129 -76.1592 130 -76.2599 131 -77.3327 132 -76.2139 133 -76.0085 134 -75.5723 135 -75.7736 136 -77.1757 137 -75.9705 138 -76.0389 139 -76.0193 140 -75.9568 141 -77.1583 142 -76.6917 143 -76.4876 144 -76.1145 145 -76.0057 146 -37.9609 147 -38.1039 148 -37.5838 149 -37.6494 150 -37.7148 151 -37.7824 152 -37.4815 153 -37.4564 154 -37.7417 155 -37.5772 156 -38.3680 157 -38.1890 158 -37.3053 159 -37.3735 160 -36.9934 161 -37.2575 162 -37.3622 163 -37.4408 164 -37.6020 165 -37.4564 166 -38.2987 167 -38.1377 168 -37.2853 169 -37.7343 170 -37.4413 171 -37.4459 172 -37.6052 173 -37.7341 174 -38.0084 175 -37.8671 176 -38.1619 177 -38.2486 178 -37.2608 179 -37.5997 180 -37.3615 181 -37.1462 182 -37.8846 183 -38.1074 184 -38.2162 185 -37.7528 186 -38.2787 187 -38.3082 188 -37.7379 189 -37.7005 190 -37.6180 191 -37.7636 192 -36.9126 193 -37.0882 194 -37.3543 195 -37.6143 196 -39.7525 197 -36.8218 E-fermi : -0.4147 XC(G=0): -7.3484 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.0130 2.00000 2 -22.7446 2.00000 3 -22.6927 2.00000 4 -22.6863 2.00000 5 -22.6431 2.00000 6 -22.6240 2.00000 7 -22.6167 2.00000 8 -22.5905 2.00000 9 -22.5694 2.00000 10 -22.5470 2.00000 11 -22.5381 2.00000 12 -22.5051 2.00000 13 -22.4220 2.00000 14 -22.4134 2.00000 15 -22.3074 2.00000 16 -22.2788 2.00000 17 -22.2312 2.00000 18 -22.1887 2.00000 19 -22.1512 2.00000 20 -22.0807 2.00000 21 -22.0450 2.00000 22 -22.0158 2.00000 23 -21.9849 2.00000 24 -21.8457 2.00000 25 -21.4948 2.00000 26 -20.2588 2.00000 27 -19.9144 2.00000 28 -19.8544 2.00000 29 -19.8500 2.00000 30 -19.7797 2.00000 31 -19.7402 2.00000 32 -19.6981 2.00000 33 -19.6777 2.00000 34 -19.6048 2.00000 35 -19.3410 2.00000 36 -18.1430 2.00000 37 -18.0488 2.00000 38 -17.9524 2.00000 39 -17.8846 2.00000 40 -17.6669 2.00000 41 -17.2683 2.00000 42 -17.1139 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-73.46327 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.2125589 -10.2321574 -19.8949563 3.6886110 -4.1125232 3.1321119 in kB -12.5301262 -6.6732508 -12.9751750 2.4056536 -2.6821224 2.0427137 external PRESSURE = -10.7261840 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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11.82738 7.32529 3.71857 -0.084955 0.059287 0.139586 9.73739 8.46712 8.21702 0.079008 -0.064760 -0.143391 7.80090 10.70419 2.45004 -0.033820 -0.019368 -0.051390 6.37152 12.60199 1.72817 0.098647 0.029795 0.134370 7.85562 1.43304 5.00209 0.035980 -0.010201 0.030217 9.29495 13.06562 5.73133 -0.099809 -0.028505 -0.139188 4.00532 2.71716 3.03769 0.028627 -0.016822 -0.035853 2.83424 3.46539 0.96015 -0.010150 0.016429 0.005019 5.88138 1.54927 12.05040 -0.031694 0.019158 0.024889 7.06942 0.86934 0.62340 0.010598 -0.009916 -0.005773 11.27691 6.66626 10.34184 0.073454 0.040932 0.054629 3.76088 2.89052 12.19897 0.034218 -0.030694 0.042056 ----------------------------------------------------------------------------------- total drift: -0.021017 -0.051801 0.044918 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4237263623 eV energy without entropy= -1428.4774327703 energy(sigma->0) = -1428.44162850 d Force =-0.1714498E+00[-0.458E+00, 0.115E+00] d Energy =-0.1656161E+00-0.583E-02 d Force =-0.9254011E+02[-0.942E+02,-0.909E+02] d Ewald =-0.9252970E+02-0.104E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: 0.165616 1 .order 0.171450 -0.114684 0.457583 (g-gl).g = 0.115E+00 g.g = 0.115E+00 gl.gl = 0.000E+00 g(Force) = 0.115E+00 g(Stress)= 0.000E+00 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.21057 (harmonic = 0.20040) maximal distance =0.00385765 next E = -1428.601471 (d E = -0.01213) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 1) --------------------------------------- eigenvalue-minimisations : 900 total energy-change (2. order) :-0.1440911E+00 (-0.1505025E+01) number of electron 692.0000063 magnetization augmentation part 29.4764316 magnetization free energy = -0.142856782714E+04 energy without entropy= -0.142862071517E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 2) --------------------------------------- eigenvalue-minimisations : 1052 total energy-change (2. order) :-0.4299102E-01 (-0.6018092E-01) number of electron 692.0000063 magnetization augmentation part 29.4712577 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9209 0.9209 free energy = -0.142861081816E+04 energy without entropy= -0.142866364612E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 3) --------------------------------------- eigenvalue-minimisations : 1036 total energy-change (2. order) : 0.7219857E-02 (-0.1693691E-02) number of electron 692.0000063 magnetization augmentation part 29.4654258 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4220 1.0996 1.7444 free energy = -0.142860359830E+04 energy without entropy= -0.142865582392E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 4) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) : 0.2041184E-02 (-0.1080796E-02) number of electron 692.0000063 magnetization augmentation part 29.4608281 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4516 2.2707 1.0420 1.0420 free energy = -0.142860155712E+04 energy without entropy= -0.142865328975E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 5) --------------------------------------- eigenvalue-minimisations : 1036 total energy-change (2. order) :-0.4984648E-04 (-0.2342965E-03) number of electron 692.0000063 magnetization augmentation part 29.4674087 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3544 2.3710 1.1355 1.1355 0.7756 free energy = -0.142860160697E+04 energy without entropy= -0.142865269216E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 6) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) : 0.4122948E-04 (-0.2292002E-04) number of electron 692.0000063 magnetization augmentation part 29.4678063 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2977 2.2953 1.2384 1.2384 0.8581 0.8581 free energy = -0.142860156574E+04 energy without entropy= -0.142865268798E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 7) --------------------------------------- eigenvalue-minimisations : 1044 total energy-change (2. order) : 0.2644875E-04 (-0.5657621E-05) number of electron 692.0000063 magnetization augmentation part 29.4669390 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3089 2.4628 1.4462 1.4462 0.9335 0.9335 0.6311 free energy = -0.142860153929E+04 energy without entropy= -0.142865243459E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 8) --------------------------------------- eigenvalue-minimisations : 700 total energy-change (2. order) : 0.1842712E-04 (-0.1134774E-05) number of electron 692.0000063 magnetization augmentation part 29.4668996 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3348 2.5756 1.6101 1.6101 0.9811 0.9811 0.9517 0.6339 free energy = -0.142860152086E+04 energy without entropy= -0.142865227544E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 9) --------------------------------------- eigenvalue-minimisations : 676 total energy-change (2. order) : 0.1184856E-04 (-0.1022065E-05) number of electron 692.0000063 magnetization augmentation part 29.4669228 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3451 2.5204 2.0031 1.3468 1.3468 1.0424 0.9337 0.9337 0.6336 free energy = -0.142860150901E+04 energy without entropy= -0.142865204421E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 10) --------------------------------------- eigenvalue-minimisations : 708 total energy-change (2. order) : 0.7665636E-05 (-0.1239504E-05) number of electron 692.0000063 magnetization augmentation part 29.4669228 magnetization free energy = -0.142860150135E+04 energy without entropy= -0.142865178359E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1577 2 -55.2374 3 -55.2577 4 -57.1776 5 -55.1015 6 -55.3036 7 -55.3211 8 -55.2092 9 -57.2459 10 -57.2630 11 -55.3405 12 -54.4285 13 -54.3136 14 -55.8580 15 -54.3670 16 -54.4838 17 -55.6863 18 -54.2724 19 -54.3725 20 -55.4187 21 -54.4270 22 -54.2619 23 -57.4407 24 -55.5505 25 -55.5491 26 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0.002 0.045 -0.461 0.290 1.884 -0.199 0.248 0.204 -0.039 0.035 -0.025 0.049 -0.199 1.393 0.205 -0.039 0.118 0.027 -0.314 0.240 0.248 0.205 1.524 0.035 0.027 0.130 -0.107 0.068 0.204 -0.039 0.035 0.026 -0.006 0.006 -0.002 0.002 -0.039 0.118 0.027 -0.006 0.011 0.003 -0.070 0.045 0.035 0.027 0.130 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3821.10588 101.55836 -2986.38972 -196.30270 2254.77241 1095.40220 Hartree 5993.03409 9647.65581 6517.99886 -319.59782 1154.07364 197.73994 E(xc) -2771.14111 -2772.77042 -2770.79652 0.99472 5.78378 4.83828 Local -10805.10360-18469.59040-12222.67136 542.81775 -3338.66324 -1215.51770 n-local -1258.17611 -1255.82571 -1256.11404 -8.12269 0.18915 -5.07794 augment 137.26707 139.37801 141.00500 -0.37644 2.27863 0.26855 Kinetic 11605.23721 11684.63114 11658.74322 -17.57013 -81.45155 -74.37130 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -24.1739487 -29.1488379 -22.4101853 1.8426950 -3.0171825 3.2820361 in kB -15.7658660 -19.0104098 -14.6155675 1.2017765 -1.9677586 2.1404919 external PRESSURE = -16.4639478 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976 FORCES 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-.421E+01 -.603E+02 0.136E-01 -.156E-01 -.522E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.60010 6.02023 11.86721 0.087996 0.241841 -0.062828 0.29688 6.72378 12.46455 0.020898 0.007346 0.021866 0.38459 8.00252 11.88784 -0.013004 -0.021352 0.018385 12.77406 8.12079 10.85579 0.017802 -0.168380 0.116666 1.30692 8.95066 12.32433 -0.020382 -0.088793 0.026810 2.11933 8.53108 13.37348 -0.016466 -0.000664 -0.019977 2.04535 7.24280 0.46041 0.008601 0.041581 0.008895 1.13822 6.28563 0.01360 0.020587 0.094882 -0.020920 2.89825 7.20792 1.67802 -0.013620 0.197061 -0.102030 3.01564 9.36652 0.74388 -0.066438 -0.287166 0.033734 3.66049 9.11223 3.11012 -0.008497 -0.011865 0.004153 4.59248 10.14089 3.25169 -0.002203 -0.002508 0.000302 4.67753 10.85681 4.44885 -0.040693 -0.036473 -0.002683 3.82261 10.51991 5.49782 0.007692 0.034191 -0.001350 2.89555 9.47573 5.36422 0.008612 0.025184 0.020599 2.81316 8.77144 4.17517 0.043193 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6.92351 -0.008738 -0.013392 0.016987 2.91247 4.42675 8.57958 -0.008780 -0.008280 0.002121 11.82779 7.32496 3.71881 -0.026450 0.019480 0.025006 9.73718 8.46754 8.21673 0.021407 -0.022488 -0.024830 7.80160 10.69932 2.44801 -0.021445 0.097544 0.031594 6.37138 12.60176 1.72807 0.024271 0.010995 0.030964 7.85489 1.43723 5.00404 0.022833 -0.089337 -0.034135 9.29482 13.06602 5.73107 -0.018768 -0.014191 -0.024629 4.00489 2.71724 3.03766 0.015054 -0.005233 -0.007077 2.83256 3.46607 0.96010 0.032928 -0.010794 0.001998 5.88184 1.54897 12.05004 -0.016252 0.010257 0.012935 7.07102 0.86844 0.62328 -0.030981 0.016624 0.001422 11.27685 6.66602 10.34201 0.016949 0.013749 0.008054 3.76072 2.89098 12.19888 0.010591 -0.016071 0.010762 ----------------------------------------------------------------------------------- total drift: -0.032826 -0.057549 0.035091 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6015013474 eV energy without entropy= -1428.6517835931 energy(sigma->0) = -1428.61826210 d Force = 0.1806859E+00[ 0.142E-03, 0.361E+00] d Energy = 0.1777750E+00 0.291E-02 d Force = 0.7332067E+02[ 0.723E+02, 0.743E+02] d Ewald = 0.7331550E+02 0.517E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 1) --------------------------------------- eigenvalue-minimisations : 900 total energy-change (2. order) :-0.5655586E-02 (-0.4413624E+00) number of electron 692.0000069 magnetization augmentation part 29.4879760 magnetization free energy = -0.142860716460E+04 energy without entropy= -0.142865701908E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 2) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) :-0.9511917E-02 (-0.1294358E-01) number of electron 692.0000069 magnetization augmentation part 29.4794132 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7943 0.7943 free energy = -0.142861667652E+04 energy without entropy= -0.142866574694E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 3) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) : 0.1574436E-02 (-0.4488114E-03) number of electron 692.0000069 magnetization augmentation part 29.4890952 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2344 0.8933 1.5755 free energy = -0.142861510208E+04 energy without entropy= -0.142866441239E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 4) --------------------------------------- eigenvalue-minimisations : 988 total energy-change (2. order) : 0.1518287E-03 (-0.3942802E-03) number of electron 692.0000069 magnetization augmentation part 29.4908994 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3004 2.1740 0.8636 0.8636 free energy = -0.142861495025E+04 energy without entropy= -0.142866415606E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 5) --------------------------------------- eigenvalue-minimisations : 1108 total energy-change (2. order) : 0.2085332E-04 (-0.4971096E-04) number of electron 692.0000069 magnetization augmentation part 29.4889022 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2523 2.3852 0.9263 0.9263 0.7715 free energy = -0.142861492940E+04 energy without entropy= -0.142866422228E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 6) --------------------------------------- eigenvalue-minimisations : 1036 total energy-change (2. order) : 0.3979971E-05 (-0.1284121E-04) number of electron 692.0000069 magnetization augmentation part 29.4883638 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2151 2.4036 1.0323 1.0323 0.8037 0.8037 free energy = -0.142861492542E+04 energy without entropy= -0.142866400298E+04 -------------------------------------------------------------------------------------------------------- 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-74.74950 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -21.9625191 -22.0853955 -21.0927110 2.2462656 -2.7950950 3.4440663 in kB -14.3236067 -14.4037448 -13.7563317 1.4649788 -1.8229166 2.2461654 external PRESSURE = -14.1612277 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.024808 0.011505 0.016545 10.57450 1.49457 12.61689 0.020124 -0.010127 -0.024110 10.21060 1.94053 0.41526 -0.021042 -0.000594 0.009065 11.18219 2.40701 1.30211 0.000128 0.010534 0.001507 12.52751 2.37490 0.92673 -0.019344 0.002825 0.014869 12.89925 1.90376 13.14140 0.024675 -0.006313 -0.016440 9.78738 3.40238 3.06279 -0.020569 0.007319 0.028444 8.84009 4.04987 2.26216 0.002503 -0.001799 -0.040776 7.77437 4.73377 2.85339 -0.011533 0.023382 0.063439 7.64490 4.77881 4.24128 0.021481 -0.004465 -0.054620 8.58763 4.11276 5.03822 -0.021254 0.027232 0.039222 9.64690 3.42487 4.45956 0.017051 -0.013447 -0.048010 5.41189 5.40924 5.40809 -0.087517 -0.126343 -0.022114 5.13549 6.55236 6.35535 -0.028026 0.024867 0.046382 6.24402 7.40754 6.34439 0.016043 -0.015837 -0.025241 7.18594 6.91517 5.31458 0.092579 0.092921 0.004126 6.39120 8.49046 7.20914 -0.014622 0.048366 0.057838 5.32291 8.70230 8.07204 0.029491 -0.043912 -0.065029 4.16995 7.91592 8.03295 -0.045287 0.037238 0.043080 4.04359 6.80945 7.18791 0.003647 -0.042078 -0.039652 3.16746 8.54546 8.94329 -0.063670 -0.013691 0.005742 5.12379 9.80423 9.04542 0.054491 0.108335 0.044774 3.06301 10.84550 10.01699 -0.051528 -0.004554 -0.024896 1.69772 11.00263 9.74710 0.106339 -0.069093 -0.009628 1.03181 12.17365 10.09675 -0.132903 0.029517 -0.016779 1.73211 13.25660 10.63506 0.077250 -0.003064 0.005269 3.06359 13.05784 11.02302 -0.087767 0.034700 -0.022826 3.71861 11.85935 10.73980 0.103034 -0.071153 -0.003060 1.49221 3.66326 10.05574 -0.008627 -0.034031 -0.011931 0.09230 3.07874 10.20620 0.022778 0.032793 -0.002450 12.56779 3.61143 9.21703 -0.020827 -0.032218 0.008913 12.96395 4.32991 8.14067 0.016913 0.049352 -0.054950 0.90489 4.55460 7.86396 -0.077680 -0.012182 0.014250 1.85949 4.20953 8.75718 -0.003392 -0.016618 0.019874 11.07715 5.90357 7.92869 0.001043 0.004479 0.010079 10.87118 7.03277 7.01471 0.022307 -0.005444 -0.052035 11.51599 6.74656 5.80123 -0.019978 0.036431 0.024219 12.30255 5.49813 5.98932 0.024275 0.001794 -0.041040 11.39009 7.57770 4.68898 0.055550 -0.062962 -0.062926 10.63366 8.72651 4.90226 -0.052923 0.072369 0.008872 10.11097 9.05989 6.15437 0.015402 -0.037401 -0.025494 10.19008 8.21790 7.25304 -0.063611 0.069690 0.078989 9.33633 10.31261 6.02975 -0.012767 0.025242 -0.003351 10.10101 9.71566 3.92384 -0.009637 0.026671 -0.017676 8.61711 11.75608 4.14813 -0.015864 -0.111630 -0.063058 7.82026 11.64509 3.00136 0.080099 0.001637 0.115568 7.02779 12.71839 2.59288 -0.057252 -0.039610 -0.100128 7.02995 0.36850 3.33685 0.077199 0.000066 0.082843 7.87139 0.49351 4.45012 -0.053352 -0.012722 -0.079909 8.66268 12.96857 4.84779 0.075676 0.011272 0.111324 5.58214 1.73784 1.94386 0.058183 -0.062576 0.016051 4.39524 2.46860 2.04879 -0.005316 0.004661 0.036858 3.75374 2.88227 0.88354 0.036412 -0.017531 0.003945 4.27987 2.56189 13.09881 -0.054948 0.030751 -0.006493 5.46203 1.82777 13.01800 0.034500 -0.023356 -0.007638 6.13343 1.42197 0.69988 -0.014763 0.002286 0.019065 12.06178 6.91935 10.95091 0.002492 0.012671 -0.000753 3.39826 8.53285 1.83704 0.006418 0.012216 0.006045 6.18537 2.16131 8.83234 0.006357 -0.013395 0.007108 8.40429 7.47775 12.35937 0.027387 0.000442 -0.031093 13.38918 13.08009 4.39471 0.019845 0.027614 0.006499 12.28192 1.06005 10.90278 0.020848 0.027283 -0.006433 6.72285 5.66185 4.89779 -0.055347 -0.042873 0.020659 3.76615 9.71635 9.48132 0.008753 -0.012694 -0.034890 12.04445 5.06688 7.33502 0.060693 -0.037917 0.045220 9.31174 10.63157 4.66768 0.035298 -0.030636 -0.021799 3.78502 11.15686 6.71946 -0.047293 -0.090552 -0.105241 12.17889 4.90413 12.11014 0.034403 0.059727 -0.022678 12.53061 9.02405 10.07698 0.005212 -0.073435 0.043184 3.09946 6.27979 2.43770 -0.008555 0.105037 -0.047430 3.31986 10.53293 0.60646 -0.032551 -0.108824 0.005655 12.25204 11.52805 12.64258 0.036357 0.014818 0.010963 7.76221 1.06080 10.18166 -0.033919 0.110368 0.002866 4.79821 3.84152 7.97685 0.020503 -0.019892 0.020755 9.75884 5.77601 13.28000 -0.016114 0.028901 -0.010259 6.48836 8.45417 11.40087 0.012471 -0.062257 -0.015843 10.93324 2.78463 2.61448 0.010506 -0.003989 -0.010483 11.95177 11.34793 5.05056 0.018900 0.034087 0.014535 1.49973 1.27546 4.57771 -0.060010 -0.062223 0.032909 10.35188 13.38076 10.31238 0.012146 0.001074 0.016640 2.25373 3.73784 11.02635 0.000370 -0.009848 -0.007838 1.23508 1.01028 10.83780 -0.060200 0.060978 -0.028059 4.71336 4.45707 5.12059 0.080985 0.137161 0.041048 8.17984 7.47672 4.87323 -0.016257 -0.021125 0.003408 2.02902 8.14247 9.15449 0.020480 0.032598 0.008004 5.93603 10.64628 9.38592 -0.050268 -0.077834 -0.044932 6.20453 1.44126 3.14643 -0.078445 0.069795 -0.050416 10.52410 5.69394 9.00667 -0.016527 0.013121 0.028228 13.05410 4.93249 5.21375 -0.045944 0.040900 0.020758 8.78127 10.93375 6.93260 0.004629 -0.026215 0.040977 10.24221 9.73461 2.71582 -0.000225 0.000284 0.033930 1.34871 9.95565 11.92026 -0.017594 -0.009961 -0.015088 1.04353 5.30105 0.46401 0.022041 0.037261 0.004577 5.22768 10.41294 2.41201 -0.014992 -0.012438 0.009847 5.38139 11.67830 4.54335 0.013588 0.003073 -0.009980 2.21767 9.25713 6.18963 0.015575 0.017905 -0.000918 2.07616 7.98005 4.06008 0.009740 0.021477 0.019165 6.49515 11.62968 6.70354 0.021004 0.024982 0.014339 7.51800 0.08838 7.70651 -0.021905 -0.002949 0.005514 3.61034 1.72984 8.49407 -0.017135 -0.025694 -0.014192 2.58167 13.21584 7.49530 0.020748 0.009544 0.003994 5.37235 6.22028 9.68970 0.020101 -0.057722 -0.012017 8.93536 3.32025 11.85740 -0.021081 0.066189 0.008964 10.29000 7.73708 0.77414 0.021207 0.013187 0.001540 12.03179 9.47892 0.84696 -0.012719 0.007548 -0.013746 10.14358 11.53771 11.04478 -0.012304 -0.022177 0.000242 8.40525 9.78868 10.93857 0.015237 -0.013781 0.007255 1.24670 11.90586 0.10332 0.005712 -0.005291 0.002139 1.81039 12.59881 2.42264 -0.005227 -0.001031 -0.006313 11.07699 13.13265 3.24885 -0.005282 0.000369 -0.000852 10.51579 12.33927 0.97740 0.000207 0.000767 0.001238 1.47333 1.84305 7.60782 -0.003988 -0.007245 -0.018540 10.92736 12.28643 7.70794 0.001883 0.007743 0.012389 9.80852 1.12089 11.93966 -0.007426 -0.000125 0.005163 9.16282 1.90128 0.71187 -0.001137 0.001641 -0.002616 13.28605 2.69529 1.64298 -0.000166 -0.003477 -0.006007 0.48694 1.86615 12.88590 -0.011805 -0.001977 0.001845 8.97131 4.08763 1.18345 -0.008002 -0.001067 0.014728 7.05822 5.27046 2.22955 0.001098 0.000321 -0.010434 8.49842 4.16029 6.12615 -0.000827 -0.000156 -0.002483 10.39594 2.91808 5.07093 -0.018380 0.012392 -0.001131 7.26355 9.14539 7.21934 -0.013708 -0.036431 -0.027591 3.15009 6.18742 7.16865 0.009960 0.040279 0.024576 1.12534 10.19889 9.29047 -0.026578 0.016361 0.005209 13.43182 12.19643 9.93655 0.030065 0.002733 -0.004621 3.59085 0.32453 11.53755 0.011526 -0.030598 -0.009727 4.75949 11.74028 11.03289 -0.035674 0.005515 -0.011391 13.22962 3.38211 11.21571 0.007616 -0.022099 -0.031907 11.51100 3.44451 9.42152 -0.002876 0.001740 -0.000238 1.17821 5.03447 6.92467 0.004850 0.006316 -0.023139 2.91197 4.42629 8.57970 0.006765 -0.004612 -0.004871 11.82655 7.32588 3.71973 -0.035629 0.026985 0.042835 9.73813 8.46646 8.21584 0.028722 -0.030597 -0.042232 7.80045 10.70519 2.45009 -0.021592 0.014286 -0.015526 6.37242 12.60230 1.72936 0.020209 0.010229 0.026612 7.85610 1.43196 5.00189 0.022210 -0.024965 0.004216 9.29410 13.06529 5.73017 -0.017202 -0.014656 -0.021444 4.00567 2.71700 3.03739 0.011440 -0.003625 -0.000744 2.83456 3.46536 0.96020 0.009260 0.004529 0.006133 5.88100 1.54951 12.05071 -0.006990 0.003895 -0.004461 7.06913 0.86947 0.62338 -0.006729 -0.000219 -0.004575 11.27756 6.66667 10.34227 -0.021040 -0.007441 -0.021376 3.76121 2.89015 12.19935 0.008297 -0.014433 0.012254 ----------------------------------------------------------------------------------- total drift: -0.037869 -0.046619 0.029401 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6149194850 eV energy without entropy= -1428.6639884514 energy(sigma->0) = -1428.63127581 d Force = 0.1324817E-01[-0.870E-02, 0.352E-01] d Energy = 0.1341814E-01-0.170E-03 d Force =-0.4485379E+02[-0.450E+02,-0.447E+02] d Ewald =-0.4485369E+02-0.101E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013418 1 .order -0.013248 -0.035199 0.008702 (g-gl).g = 0.420E-01 g.g = 0.419E-01 gl.gl = 0.115E+00 g(Force) = 0.419E-01 g(Stress)= 0.000E+00 ortho =-0.180E-03 gamma = 0.36660 trial = 0.84211 opt step = 0.67825 (harmonic = 0.67518) maximal distance =0.00620234 next E = -1428.615765 (d E = -0.01426) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 1) --------------------------------------- eigenvalue-minimisations : 900 total energy-change (2. order) :-0.5360645E-03 (-0.1663317E-01) number of electron 692.0000068 magnetization augmentation part 29.4841207 magnetization free energy = -0.142861546148E+04 energy without entropy= -0.142866442394E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 2) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) :-0.3394869E-03 (-0.4783764E-03) number of electron 692.0000068 magnetization augmentation part 29.4858156 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7948 0.7948 free energy = -0.142861580097E+04 energy without entropy= -0.142866484255E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 3) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) : 0.5933995E-04 (-0.1634357E-04) number of electron 692.0000068 magnetization augmentation part 29.4839302 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2417 0.8926 1.5908 free energy = -0.142861574163E+04 energy without entropy= -0.142866469696E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 4) --------------------------------------- eigenvalue-minimisations : 996 total energy-change (2. order) : 0.6564500E-05 (-0.1469341E-04) number of electron 692.0000068 magnetization augmentation part 29.4835481 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3012 2.1712 0.8662 0.8662 free energy = -0.142861573507E+04 energy without entropy= -0.142866462840E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 5) --------------------------------------- eigenvalue-minimisations : 660 total energy-change (2. order) : 0.1262350E-05 (-0.1846378E-05) number of electron 692.0000068 magnetization augmentation part 29.4835481 magnetization free energy = -0.142861573380E+04 energy without entropy= -0.142866454617E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1565 2 -55.2424 3 -55.2608 4 -57.1752 5 -55.1079 6 -55.3100 7 -55.3267 8 -55.2137 9 -57.2493 10 -57.2674 11 -55.3729 12 -54.4512 13 -54.3350 14 -55.8829 15 -54.3916 16 -54.5060 17 -55.6944 18 -54.2717 19 -54.3735 20 -55.4250 21 -54.4273 22 -54.2622 23 -57.4378 24 -55.5521 25 -55.5490 26 -57.4808 27 -55.4503 28 -55.5576 29 -55.5229 30 -55.3721 31 -57.4153 32 -57.4608 33 -55.3421 34 -54.1424 35 -54.0898 36 -55.4496 37 -53.9035 38 -54.1625 39 -55.5914 40 -54.1583 41 -54.3239 42 -55.2709 43 -54.2832 44 -54.1423 45 -57.3162 46 -55.3476 47 -55.4278 48 -57.3104 49 -55.2975 50 -55.4979 51 -55.2703 52 -55.2157 53 -56.9605 54 -57.5156 55 -55.3918 56 -54.2239 57 -54.3106 58 -55.7191 59 -54.1986 60 -54.2932 61 -55.9972 62 -54.4004 63 -54.5773 64 -55.4241 65 -54.6832 66 -54.5266 67 -57.2374 68 -55.4134 69 -55.4113 70 -57.2949 71 -55.2541 72 -55.3581 73 -55.4051 74 -55.3350 75 -57.3420 76 -57.1871 77 -55.3307 78 -54.1903 79 -54.2403 80 -55.7678 81 -54.1553 82 -54.2080 83 -56.4726 84 -55.0594 85 -55.0476 86 -56.0637 87 -55.1967 88 -54.6368 89 -57.8828 90 -55.6167 91 -55.6242 92 -57.7331 93 -55.4307 94 -55.4616 95 -55.4411 96 -55.4179 97 -57.3592 98 -57.3105 99 -55.4702 100 -54.5636 101 -54.4494 102 -55.8815 103 -54.3323 104 -54.5393 105 -55.4796 106 -53.8118 107 -53.8710 108 -53.6715 109 -53.9968 110 -54.0632 111 -70.2905 112 -70.6313 113 -70.9179 114 -70.8759 115 -70.6992 116 -70.5816 117 -70.6151 118 -70.7035 119 -71.1965 120 -70.7986 121 -77.2553 122 -75.8437 123 -75.8149 124 -75.9455 125 -75.9987 126 -76.8724 127 -76.0987 128 -76.1933 129 -76.1513 130 -76.1553 131 -77.3157 132 -76.0903 133 -75.9432 134 -75.5419 135 -75.7761 136 -77.1887 137 -75.8593 138 -76.0209 139 -76.0231 140 -75.8842 141 -77.1393 142 -76.6975 143 -76.4477 144 -76.0653 145 -75.9951 146 -37.9620 147 -38.1064 148 -37.6204 149 -37.6461 150 -37.7566 151 -37.7754 152 -37.4818 153 -37.4999 154 -37.7521 155 -37.6426 156 -38.3988 157 -38.2068 158 -37.2918 159 -37.4115 160 -36.9664 161 -37.2740 162 -37.3448 163 -37.4326 164 -37.5877 165 -37.4511 166 -38.2944 167 -38.1229 168 -37.2605 169 -37.7290 170 -37.4241 171 -37.4460 172 -37.6250 173 -37.7322 174 -38.0360 175 -37.8724 176 -38.1743 177 -38.2661 178 -37.2773 179 -37.6677 180 -37.3764 181 -37.1949 182 -37.8757 183 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1.82771 13.01798 0.027718 -0.019442 -0.005830 6.13370 1.42191 0.69994 -0.017832 0.003287 0.014334 12.06180 6.91935 10.95100 0.001157 0.009764 -0.002898 3.39817 8.53289 1.83678 0.008935 0.010798 0.013939 6.18553 2.16111 8.83247 0.001447 -0.008958 0.001880 8.40397 7.47802 12.35974 0.028076 -0.004406 -0.032337 13.38912 13.08017 4.39477 0.017236 0.020756 0.004143 12.28205 1.05980 10.90283 0.015200 0.026503 -0.006852 6.72239 5.66157 4.89761 -0.035749 -0.030025 0.020071 3.76643 9.71616 9.48130 0.001468 -0.005789 -0.027677 12.04481 5.06613 7.33514 0.043364 -0.018404 0.035891 9.31156 10.63141 4.66743 0.032076 -0.021515 -0.012466 3.78487 11.15598 6.71928 -0.037406 -0.059393 -0.085504 12.17852 4.90298 12.11052 0.027368 0.049638 -0.020723 12.53072 9.02506 10.07654 -0.000266 -0.066141 0.033553 3.09935 6.27874 2.43788 -0.002182 0.091979 -0.031636 3.32024 10.53419 0.60628 -0.026690 -0.087506 0.005437 12.25254 11.52881 12.64221 0.020833 -0.002175 0.014681 7.76246 1.05984 10.18155 -0.022817 0.089715 0.009069 4.79803 3.84194 7.97682 0.017210 -0.022309 0.014910 9.75895 5.77548 13.27996 -0.012159 0.031587 -0.005650 6.48802 8.45509 11.40105 0.006472 -0.053139 -0.018976 10.93366 2.78446 2.61470 0.001101 -0.000365 -0.011604 11.95130 11.34723 5.05050 0.014119 0.023214 0.008926 1.50007 1.27590 4.57773 -0.046388 -0.051078 0.021827 10.35164 13.38070 10.31218 0.010755 0.000548 0.017871 2.25374 3.73794 11.02646 0.000012 -0.009622 -0.008654 1.23486 1.01135 10.83827 -0.044236 0.029322 -0.031251 4.71313 4.45641 5.12033 0.059069 0.108225 0.033371 8.18005 7.47718 4.87334 -0.011525 -0.022170 -0.001561 2.02894 8.14210 9.15429 0.013664 0.031172 0.010855 5.93636 10.64681 9.38627 -0.037418 -0.062749 -0.038624 6.20401 1.44232 3.14656 -0.053932 0.036415 -0.043464 10.52404 5.69393 9.00680 -0.013112 0.010403 0.022416 13.05441 4.93220 5.21375 -0.038418 0.035068 0.012777 8.78099 10.93415 6.93267 0.005052 -0.024814 0.037387 10.24220 9.73456 2.71575 0.000420 0.001023 0.026998 1.34888 9.95693 11.91987 -0.017416 -0.029028 -0.006152 1.04330 5.29987 0.46440 0.022040 0.049902 -0.002652 5.22789 10.41313 2.41190 -0.016481 -0.013753 0.010949 5.38192 11.67903 4.54352 0.002606 -0.009534 -0.011124 2.21751 9.25698 6.18968 0.016217 0.017612 -0.002343 2.07569 7.97941 4.05990 0.015683 0.028244 0.018779 6.49542 11.62879 6.70314 0.013027 0.035591 0.018656 7.51823 0.08841 7.70646 -0.023860 -0.003277 0.005025 3.61008 1.73061 8.49447 -0.009721 -0.034478 -0.018642 2.58146 13.21569 7.49524 0.022454 0.010668 0.004323 5.37189 6.22092 9.68961 0.024528 -0.058695 -0.008238 8.93578 3.31956 11.85745 -0.024463 0.066106 0.006498 10.28982 7.73632 0.77469 0.020455 0.023760 -0.007908 12.03195 9.47883 0.84718 -0.014438 0.007809 -0.016048 10.14368 11.53854 11.04432 -0.011856 -0.032152 0.007959 8.40510 9.78881 10.93849 0.016371 -0.013758 0.008487 1.24669 11.90586 0.10322 0.004727 -0.004295 0.003214 1.81037 12.59883 2.42265 -0.003723 -0.000915 -0.005248 11.07690 13.13268 3.24897 -0.002940 -0.000327 -0.002655 10.51572 12.33926 0.97740 0.001592 0.000752 0.001172 1.47372 1.84337 7.60794 -0.009427 -0.011127 -0.017341 10.92685 12.28597 7.70783 0.009969 0.013792 0.012131 9.80851 1.12087 11.93953 -0.005745 0.000254 0.006387 9.16289 1.90127 0.71189 -0.001841 0.001435 -0.002574 13.28605 2.69533 1.64305 -0.000092 -0.003718 -0.006027 0.48688 1.86619 12.88590 -0.008810 -0.002213 0.001658 8.97133 4.08768 1.18339 -0.007007 -0.001892 0.014020 7.05790 5.27070 2.22942 0.006259 -0.003750 -0.006706 8.49843 4.16030 6.12623 -0.000920 -0.000222 -0.003983 10.39625 2.91782 5.07108 -0.020444 0.014391 -0.003570 7.26398 9.14590 7.21955 -0.018369 -0.038682 -0.026088 3.14977 6.18692 7.16843 0.013592 0.041483 0.023868 1.12518 10.19806 9.29007 -0.019094 0.027784 0.011286 13.43167 12.19640 9.93662 0.029468 0.002713 -0.004607 3.59096 0.32535 11.53797 0.007661 -0.039309 -0.014819 4.75973 11.74021 11.03294 -0.035029 0.005964 -0.010553 13.22956 3.38235 11.21586 0.007357 -0.022604 -0.028705 11.51089 3.44444 9.42156 -0.000101 0.002678 -0.001070 1.17832 5.03464 6.92445 0.002175 0.002381 -0.015365 2.91207 4.42638 8.57968 0.003818 -0.005359 -0.003503 11.82679 7.32570 3.71955 -0.033930 0.025468 0.039363 9.73794 8.46667 8.21601 0.027353 -0.029111 -0.038865 7.80068 10.70404 2.44968 -0.021453 0.030888 -0.006258 6.37222 12.60219 1.72911 0.021280 0.010609 0.027654 7.85587 1.43298 5.00231 0.022400 -0.037767 -0.003488 9.29424 13.06543 5.73035 -0.017774 -0.014697 -0.022531 4.00552 2.71704 3.03744 0.012127 -0.004004 -0.001869 2.83417 3.46550 0.96018 0.013846 0.001393 0.005301 5.88116 1.54940 12.05058 -0.008811 0.005143 -0.000994 7.06950 0.86927 0.62336 -0.011233 0.002944 -0.003396 11.27742 6.66654 10.34222 -0.013464 -0.003340 -0.015517 3.76111 2.89031 12.19926 0.008680 -0.014735 0.011705 ----------------------------------------------------------------------------------- total drift: -0.038967 -0.038667 0.028671 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6157338033 eV energy without entropy= -1428.6645461702 energy(sigma->0) = -1428.63200459 d Force = 0.8421512E-03[-0.906E-05, 0.169E-02] d Energy = 0.8143183E-03 0.278E-04 d Force = 0.8753374E+01[ 0.875E+01, 0.876E+01] d Ewald = 0.8753373E+01 0.636E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.1481290E-01 (-0.4108053E+00) number of electron 692.0000072 magnetization augmentation part 29.5195939 magnetization free energy = -0.142860092216E+04 energy without entropy= -0.142864936031E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 2) --------------------------------------- eigenvalue-minimisations : 1036 total energy-change (2. order) :-0.8008766E-02 (-0.1165489E-01) number of electron 692.0000072 magnetization augmentation part 29.5144291 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8938 0.8938 free energy = -0.142860893093E+04 energy without entropy= -0.142865718512E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 3) --------------------------------------- eigenvalue-minimisations : 1044 total energy-change (2. order) : 0.1124178E-02 (-0.3633256E-03) number of electron 692.0000072 magnetization augmentation part 29.5200651 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3696 0.9543 1.7850 free energy = -0.142860780675E+04 energy without entropy= -0.142865625012E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 4) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) : 0.1571331E-03 (-0.2585582E-03) number of electron 692.0000072 magnetization augmentation part 29.5224257 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3545 2.1830 0.9403 0.9403 free energy = -0.142860764962E+04 energy without entropy= -0.142865633163E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 5) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) : 0.2759327E-05 (-0.4206628E-04) number of electron 692.0000072 magnetization augmentation part 29.5195872 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3329 2.3579 1.0306 1.0306 0.9126 free energy = -0.142860764686E+04 energy without entropy= -0.142865639818E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 6) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) :-0.6383925E-06 (-0.7948556E-05) number of electron 692.0000072 magnetization augmentation part 29.5195872 magnetization free energy = -0.142860764750E+04 energy without entropy= -0.142865637183E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1439 2 -55.2287 3 -55.2484 4 -57.1634 5 -55.0923 6 -55.2947 7 -55.3116 8 -55.1960 9 -57.2372 10 -57.2560 11 -55.3548 12 -54.4368 13 -54.3154 14 -55.8736 15 -54.3729 16 -54.4876 17 -55.6981 18 -54.2786 19 -54.3820 20 -55.4313 21 -54.4295 22 -54.2707 23 -57.4378 24 -55.5434 25 -55.5420 26 -57.4778 27 -55.4429 28 -55.5483 29 -55.5162 30 -55.3649 31 -57.4092 32 -57.4585 33 -55.3406 34 -54.1355 35 -54.0860 36 -55.4440 37 -53.8998 38 -54.1622 39 -55.5904 40 -54.1583 41 -54.3245 42 -55.2709 43 -54.2832 44 -54.1412 45 -57.3121 46 -55.3417 47 -55.4215 48 -57.3085 49 -55.2922 50 -55.4950 51 -55.2685 52 -55.2114 53 -56.9589 54 -57.5149 55 -55.3929 56 -54.2240 57 -54.3100 58 -55.7197 59 -54.1988 60 -54.2944 61 -55.9945 62 -54.4002 63 -54.5747 64 -55.4232 65 -54.6826 66 -54.5261 67 -57.2326 68 -55.4009 69 -55.4027 70 -57.2891 71 -55.2447 72 -55.3458 73 -55.3959 74 -55.3254 75 -57.3373 76 -57.1894 77 -55.3366 78 -54.1925 79 -54.2431 80 -55.7710 81 -54.1598 82 -54.2161 83 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-37.3093 162 -37.3442 163 -37.4365 164 -37.5900 165 -37.4563 166 -38.2910 167 -38.1262 168 -37.2622 169 -37.7358 170 -37.4235 171 -37.4552 172 -37.6425 173 -37.7303 174 -38.0525 175 -37.8778 176 -38.1871 177 -38.2753 178 -37.2924 179 -37.7220 180 -37.3899 181 -37.2468 182 -37.8785 183 -38.1236 184 -38.1868 185 -37.7547 186 -38.3579 187 -38.3955 188 -37.7068 189 -37.7923 190 -37.6109 191 -37.8592 192 -36.9112 193 -37.0490 194 -37.3604 195 -37.5858 196 -39.8695 197 -36.8405 E-fermi : -0.4101 XC(G=0): -7.3477 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9894 2.00000 2 -22.6506 2.00000 3 -22.6427 2.00000 4 -22.6340 2.00000 5 -22.6215 2.00000 6 -22.5848 2.00000 7 -22.5566 2.00000 8 -22.5389 2.00000 9 -22.4769 2.00000 10 -22.4589 2.00000 11 -22.4324 2.00000 12 -22.4272 2.00000 13 -22.3716 2.00000 14 -22.2833 2.00000 15 -22.2517 2.00000 16 -22.1372 2.00000 17 -22.1005 2.00000 18 -21.9866 2.00000 19 -21.9603 2.00000 20 -21.9356 2.00000 21 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10.14295 11.53469 11.04613 -0.002025 -0.014595 0.004782 8.40616 9.78790 10.93906 -0.057953 -0.007743 -0.061065 1.24686 11.90569 0.10365 -0.002978 -0.006933 -0.000103 1.81031 12.59875 2.42243 0.000783 -0.000265 -0.002891 11.07710 13.13255 3.24847 -0.002829 0.003642 0.005165 10.51601 12.33933 0.97744 -0.014182 0.000030 -0.003141 1.47213 1.84192 7.60694 -0.002660 -0.004974 -0.012810 10.92888 12.28794 7.70862 -0.009808 -0.008588 0.003749 9.80836 1.12096 11.94015 -0.006366 -0.001972 -0.002844 9.16259 1.90135 0.71172 -0.018845 0.000262 0.001978 13.28604 2.69506 1.64262 -0.003012 -0.001519 -0.001156 0.48678 1.86601 12.88595 0.013905 -0.003295 -0.007999 8.97102 4.08745 1.18408 -0.006367 0.003092 -0.033652 7.05917 5.26979 2.22960 -0.005020 0.005376 0.002347 8.49834 4.16028 6.12582 -0.007489 0.004636 0.038167 10.39451 2.91915 5.07044 -0.000962 -0.000964 0.001807 7.26192 9.14288 7.21798 0.029888 0.007231 -0.016783 3.15130 6.19002 7.16996 -0.036948 -0.004052 0.015107 1.12506 10.20175 9.29178 -0.023811 -0.027774 -0.015349 13.43318 12.19660 9.93623 -0.121347 0.005801 -0.026636 3.59085 0.32126 11.53610 0.005909 0.000682 -0.000861 4.75773 11.74065 11.03242 0.090247 -0.014763 0.020535 13.23002 3.38077 11.21436 0.004229 -0.018859 -0.011986 11.51124 3.44477 9.42139 -0.034257 -0.008683 0.007188 1.17803 5.03417 6.92466 -0.004579 -0.003593 0.003848 2.91188 4.42590 8.57964 -0.003718 -0.004003 -0.007669 11.82483 7.32717 3.72150 0.021330 -0.009595 -0.067085 9.73950 8.46497 8.21410 -0.034451 0.008824 0.081476 7.79920 10.70888 2.45080 -0.007258 0.002512 0.000029 6.37362 12.60290 1.73090 -0.060350 -0.014583 -0.085215 7.85742 1.42830 5.00081 0.008571 -0.006430 -0.002008 9.29317 13.06445 5.72899 0.069322 0.005163 0.103225 4.00644 2.71675 3.03720 -0.004626 0.006683 0.036920 2.83593 3.46510 0.96043 0.019751 -0.002267 0.008944 5.88032 1.54992 12.05097 0.013022 -0.008443 -0.030931 7.06790 0.87003 0.62331 0.002410 -0.006215 -0.006154 11.27741 6.66685 10.34185 -0.009919 -0.008723 -0.012866 3.76173 2.88927 12.19997 -0.026517 0.008428 -0.027330 ----------------------------------------------------------------------------------- total drift: -0.029149 -0.046525 0.029848 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6076474957 eV energy without entropy= -1428.6563718315 energy(sigma->0) = -1428.62388894 d Force =-0.8317723E-02[-0.395E-01, 0.228E-01] d Energy =-0.8086308E-02-0.231E-03 d Force =-0.4275475E+02[-0.429E+02,-0.426E+02] d Ewald =-0.4275464E+02-0.117E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: 0.008086 1 .order 0.008318 -0.022841 0.039476 (g-gl).g = 0.317E-01 g.g = 0.319E-01 gl.gl = 0.419E-01 g(Force) = 0.319E-01 g(Stress)= 0.000E+00 ortho = 0.553E-04 gamma = 0.75648 trial = 0.71492 opt step = 0.26576 (harmonic = 0.26204) maximal distance =0.00247140 next E = -1428.619991 (d E = -0.00426) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 1) --------------------------------------- eigenvalue-minimisations : 900 total energy-change (2. order) :-0.9729936E-02 (-0.1617689E+00) number of electron 692.0000070 magnetization augmentation part 29.4968709 magnetization free energy = -0.142861737679E+04 energy without entropy= -0.142866636439E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 2) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) :-0.3141577E-02 (-0.4665917E-02) number of electron 692.0000070 magnetization augmentation part 29.5007297 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8765 0.8765 free energy = -0.142862051837E+04 energy without entropy= -0.142866956647E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 3) --------------------------------------- eigenvalue-minimisations : 1036 total energy-change (2. order) : 0.4575793E-03 (-0.1443522E-03) number of electron 692.0000070 magnetization augmentation part 29.4969221 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3565 0.9532 1.7597 free energy = -0.142862006079E+04 energy without entropy= -0.142866902114E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 4) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) : 0.7435800E-04 (-0.1064484E-03) number of electron 692.0000070 magnetization augmentation part 29.4951364 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3467 2.1680 0.9360 0.9360 free energy = -0.142861998643E+04 energy without entropy= -0.142866878206E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 5) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) : 0.8069474E-06 (-0.1704205E-04) number of electron 692.0000070 magnetization augmentation part 29.4970674 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3348 2.3558 0.9318 1.0259 1.0259 free energy = -0.142861998563E+04 energy without entropy= -0.142866877247E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 6) --------------------------------------- eigenvalue-minimisations : 748 total energy-change (2. order) : 0.4102767E-06 (-0.3115429E-05) number of electron 692.0000070 magnetization augmentation part 29.4970674 magnetization free energy = -0.142861998522E+04 energy without entropy= -0.142866876297E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1523 2 -55.2372 3 -55.2561 4 -57.1715 5 -55.1021 6 -55.3043 7 -55.3210 8 -55.2071 9 -57.2452 10 -57.2638 11 -55.3656 12 -54.4450 13 -54.3270 14 -55.8787 15 -54.3839 16 -54.4984 17 -55.6960 18 -54.2745 19 -54.3770 20 -55.4280 21 -54.4285 22 -54.2656 23 -57.4389 24 -55.5494 25 -55.5469 26 -57.4805 27 -55.4481 28 -55.5547 29 -55.5208 30 -55.3700 31 -57.4135 32 -57.4608 33 -55.3415 34 -54.1398 35 -54.0881 36 -55.4469 37 -53.9020 38 -54.1624 39 -55.5903 40 -54.1577 41 -54.3237 42 -55.2705 43 -54.2829 44 -54.1413 45 -57.3153 46 -55.3460 47 -55.4260 48 -57.3105 49 -55.2961 50 -55.4973 51 -55.2700 52 -55.2146 53 -56.9603 54 -57.5157 55 -55.3920 56 -54.2237 57 -54.3101 58 -55.7191 59 -54.1984 60 -54.2934 61 -55.9962 62 -54.4003 63 -54.5764 64 -55.4240 65 -54.6831 66 -54.5265 67 -57.2368 68 -55.4094 69 -55.4086 70 -57.2933 71 -55.2512 72 -55.3541 73 -55.4023 74 -55.3320 75 -57.3411 76 -57.1891 77 -55.3339 78 -54.1918 79 -54.2419 80 -55.7697 81 -54.1578 82 -54.2118 83 -56.4700 84 -55.0583 85 -55.0475 86 -56.0631 87 -55.1953 88 -54.6357 89 -57.8814 90 -55.6178 91 -55.6247 92 -57.7337 93 -55.4318 94 -55.4618 95 -55.4413 96 -55.4187 97 -57.3608 98 -57.3110 99 -55.4721 100 -54.5623 101 -54.4493 102 -55.8811 103 -54.3330 104 -54.5407 105 -55.4801 106 -53.8106 107 -53.8688 108 -53.6698 109 -53.9955 110 -54.0608 111 -70.2836 112 -70.6237 113 -70.9145 114 -70.8749 115 -70.6975 116 -70.5805 117 -70.6082 118 -70.7021 119 -71.1955 120 -70.8015 121 -77.2584 122 -75.8420 123 -75.8148 124 -75.9468 125 -75.9992 126 -76.8700 127 -76.1044 128 -76.1969 129 -76.1515 130 -76.1559 131 -77.3138 132 -76.0901 133 -75.9476 134 -75.5419 135 -75.7738 136 -77.1885 137 -75.8668 138 -76.0235 139 -76.0235 140 -75.8920 141 -77.1405 142 -76.6956 143 -76.4525 144 -76.0665 145 -75.9973 146 -37.9585 147 -38.1043 148 -37.6266 149 -37.6375 150 -37.7588 151 -37.7679 152 -37.4873 153 -37.5183 154 -37.7575 155 -37.6618 156 -38.4061 157 -38.2163 158 -37.2923 159 -37.4256 160 -36.9664 161 -37.2875 162 -37.3443 163 -37.4336 164 -37.5884 165 -37.4527 166 -38.2933 167 -38.1243 168 -37.2608 169 -37.7313 170 -37.4236 171 -37.4492 172 -37.6315 173 -37.7313 174 -38.0423 175 -37.8744 176 -38.1789 177 -38.2693 178 -37.2837 179 -37.6890 180 -37.3823 181 -37.2157 182 -37.8762 183 -38.1197 184 -38.1935 185 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139.34475 140.92987 -0.36423 2.28007 0.26522 Kinetic 11610.26410 11693.89665 11662.59758 -17.01265 -82.17931 -74.92853 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.6955566 -21.7686212 -20.0058503 2.4534083 -3.0758895 3.7222980 in kB -13.4973138 -14.1971495 -13.0474983 1.6000740 -2.0060463 2.4276237 external PRESSURE = -13.5806539 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976 FORCES 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-.440E+01 -.599E+02 -.135E-01 -.336E-02 0.299E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.60286 6.02741 11.86520 0.021077 -0.036782 0.035454 0.29823 6.72523 12.46543 -0.008976 0.011562 -0.011513 0.38384 8.00066 11.88937 -0.010020 0.008272 -0.008748 12.77401 8.11520 10.85918 0.016143 0.024168 0.008372 1.30547 8.94595 12.32541 0.003003 0.009946 -0.004263 2.11832 8.52990 13.37272 0.018143 -0.020434 0.024655 2.04567 7.24582 0.46048 0.008402 -0.012290 0.015017 1.13976 6.29085 0.01297 0.004534 -0.010251 0.015633 2.89859 7.21464 1.67635 -0.014284 -0.004873 -0.004956 3.01400 9.35793 0.74504 -0.012465 0.019893 -0.016402 3.66063 9.11225 3.11070 0.013028 0.014487 -0.000866 4.59194 10.14035 3.25170 -0.012187 -0.015888 -0.004077 4.67534 10.85474 4.44831 0.001006 0.008413 0.004801 3.82255 10.52201 5.49860 -0.017297 0.007640 0.028501 2.89647 9.47770 5.36545 0.013950 0.027988 0.014219 2.81548 8.77418 4.17646 -0.000259 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0.000313 -0.008560 2.91200 4.42620 8.57966 0.001287 -0.004780 -0.005083 11.82607 7.32625 3.72028 -0.013526 0.012489 0.000139 9.73852 8.46604 8.21530 0.004619 -0.015168 0.005262 7.80013 10.70584 2.45010 -0.016216 0.020431 -0.003839 6.37274 12.60246 1.72978 -0.008707 0.001243 -0.013819 7.85644 1.43124 5.00175 0.017245 -0.026069 -0.002969 9.29385 13.06507 5.72984 0.014165 -0.007417 0.023572 4.00586 2.71693 3.03735 0.005898 -0.000012 0.012489 2.83482 3.46535 0.96027 0.016009 0.000136 0.006572 5.88085 1.54960 12.05073 -0.000672 0.000048 -0.012240 7.06891 0.86955 0.62334 -0.006155 -0.000485 -0.004455 11.27742 6.66666 10.34208 -0.012588 -0.005479 -0.014929 3.76134 2.88993 12.19952 -0.004425 -0.006109 -0.002693 ----------------------------------------------------------------------------------- total drift: -0.032227 -0.039940 0.037692 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6199852163 eV energy without entropy= -1428.6687629667 energy(sigma->0) = -1428.63624447 d Force = 0.1241487E-01[ 0.281E-04, 0.248E-01] d Energy = 0.1233772E-01 0.771E-04 d Force = 0.2689076E+02[ 0.268E+02, 0.269E+02] d Ewald = 0.2689073E+02 0.306E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 1) --------------------------------------- eigenvalue-minimisations : 900 total energy-change (2. order) :-0.1123168E-02 (-0.4391196E-01) number of electron 692.0000071 magnetization augmentation part 29.4980793 magnetization free energy = -0.142862110879E+04 energy without entropy= -0.142866987659E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 2) --------------------------------------- eigenvalue-minimisations : 1052 total energy-change (2. order) :-0.9454551E-03 (-0.1190807E-02) number of electron 692.0000071 magnetization augmentation part 29.4980253 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9019 0.9019 free energy = -0.142862205425E+04 energy without entropy= -0.142867072237E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 3) --------------------------------------- eigenvalue-minimisations : 1060 total energy-change (2. order) : 0.7360013E-04 (-0.4197285E-04) number of electron 692.0000071 magnetization augmentation part 29.4986090 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3617 1.0397 1.6837 free energy = -0.142862198065E+04 energy without entropy= -0.142867062918E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 4) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) : 0.2349552E-04 (-0.1486302E-04) number of electron 692.0000071 magnetization augmentation part 29.4982417 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3599 2.2272 0.9263 0.9263 free energy = -0.142862195715E+04 energy without entropy= -0.142867055701E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 5) --------------------------------------- eigenvalue-minimisations : 764 total energy-change (2. order) : 0.6795526E-06 (-0.2930568E-05) number of electron 692.0000071 magnetization augmentation part 29.4982417 magnetization free energy = -0.142862195647E+04 energy without entropy= -0.142867048592E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1505 2 -55.2384 3 -55.2576 4 -57.1678 5 -55.1027 6 -55.3051 7 -55.3219 8 -55.2060 9 -57.2412 10 -57.2622 11 -55.3600 12 -54.4410 13 -54.3212 14 -55.8782 15 -54.3786 16 -54.4935 17 -55.7008 18 -54.2790 19 -54.3800 20 -55.4315 21 -54.4305 22 -54.2700 23 -57.4412 24 -55.5490 25 -55.5466 26 -57.4809 27 -55.4464 28 -55.5532 29 -55.5202 30 -55.3677 31 -57.4116 32 -57.4646 33 -55.3407 34 -54.1374 35 -54.0875 36 -55.4453 37 -53.9013 38 -54.1614 39 -55.5887 40 -54.1559 41 -54.3219 42 -55.2691 43 -54.2823 44 -54.1402 45 -57.3182 46 -55.3453 47 -55.4254 48 -57.3072 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 -3809.10498 129.37615 -2968.99349 -197.06757 2267.97432 1107.53121 Hartree 6005.97813 9671.37116 6533.63379 -320.24487 1160.56415 204.12454 E(xc) -2772.15489 -2773.80699 -2771.79255 0.99075 5.80760 4.85487 Local -10829.18351-18520.12968-12254.66281 544.17042 -3357.39579 -1233.08908 n-local -1259.65510 -1257.97805 -1257.52126 -8.21626 0.16195 -5.06627 augment 137.15545 139.34902 140.90146 -0.36074 2.27378 0.26345 Kinetic 11610.33071 11695.10812 11662.62975 -16.87727 -82.18569 -74.90651 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.8198141 -20.8958741 -19.9907221 2.3944537 -2.7996739 3.7122183 in kB -13.5783526 -13.6279577 -13.0376320 1.5616247 -1.8259029 2.4210499 external PRESSURE = -13.4146475 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.491E+02 -.123E+02 -.763E+02 0.526E+02 0.134E+02 0.785E+02 -.356E+01 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-0.008241 12.52715 2.37481 0.92672 -0.010120 0.001521 0.004479 12.89949 1.90369 13.14128 -0.001351 0.001042 0.003615 9.78654 3.40273 3.06265 0.006265 -0.006707 0.001381 8.83972 4.05007 2.26182 -0.006464 0.004932 -0.009392 7.77455 4.73451 2.85432 -0.001727 0.013417 -0.000139 7.64551 4.77935 4.24101 -0.017251 0.004067 0.007952 8.58743 4.11353 5.03863 0.004759 0.004690 0.009640 9.64640 3.42504 4.45876 -0.004279 0.003971 -0.007216 5.41199 5.40972 5.40920 -0.047616 -0.058501 -0.004025 5.13524 6.55305 6.35666 0.022200 0.009199 0.002354 6.24449 7.40758 6.34423 0.001014 0.011944 0.009756 7.18696 6.91639 5.31524 0.048818 0.009437 -0.024073 6.39074 8.49054 7.20961 -0.011099 -0.004006 0.004573 5.32271 8.70134 8.07084 -0.028096 0.016670 0.016019 4.16846 7.91675 8.03372 -0.001314 -0.008858 -0.015326 4.04370 6.80966 7.18789 -0.005665 0.012917 0.012039 3.16658 8.54609 8.94331 -0.042776 -0.012148 -0.000946 5.12333 9.80462 9.04501 0.034758 0.022132 -0.010214 3.06323 10.84521 10.01625 -0.016709 -0.013319 -0.017389 1.69894 11.00233 9.74707 0.003573 -0.001369 -0.004280 1.03015 12.17372 10.09610 -0.000476 -0.005225 -0.009559 1.73242 13.25619 10.63402 0.000954 0.021079 -0.003567 3.06258 13.05699 11.02197 -0.014013 -0.009679 -0.018810 3.71976 11.85784 10.73908 0.001823 0.002706 -0.003269 1.49208 3.66171 10.05514 0.007358 -0.005579 0.000472 0.09302 3.07903 10.20551 -0.005090 -0.013444 -0.033878 12.56771 3.61062 9.21612 -0.012166 -0.014707 0.007727 12.96366 4.33090 8.13999 0.005001 -0.010593 0.007143 0.90292 4.55422 7.86427 0.030981 0.005885 -0.008691 1.85882 4.20882 8.75745 -0.002998 -0.005317 -0.022201 11.07725 5.90379 7.92934 0.009675 0.016009 -0.014458 10.87100 7.03383 7.01410 0.012198 -0.028970 0.006164 11.51568 6.74804 5.80107 -0.008254 -0.001286 0.036666 12.30224 5.49948 5.98897 0.003144 0.010877 0.007403 11.39037 7.57744 4.68841 -0.010012 0.022850 -0.013570 10.63302 8.72723 4.90173 -0.011793 0.005595 0.026662 10.11086 9.05888 6.15434 -0.011567 0.025358 -0.033858 10.18916 8.21875 7.25402 0.000846 0.005570 -0.012779 9.33615 10.31284 6.02997 0.030278 -0.043924 -0.008809 10.10061 9.71656 3.92425 0.021910 -0.021691 -0.033341 8.61784 11.75378 4.14876 -0.004541 0.005229 -0.007395 7.82147 11.64550 3.00367 0.006103 -0.007663 0.010978 7.02746 12.71758 2.59195 0.012631 -0.010705 0.006124 7.03103 0.36753 3.33702 -0.013488 0.035365 0.005115 7.87146 0.49192 4.44916 0.000754 -0.027089 -0.017377 8.66388 12.96756 4.84930 0.007998 -0.020171 0.007163 5.58309 1.73595 1.94454 -0.020644 0.000391 -0.024894 4.39615 2.46806 2.04965 0.001255 -0.005575 0.000540 3.75493 2.88182 0.88420 0.010325 -0.003256 0.008320 4.27924 2.56211 13.09874 0.006438 -0.006959 0.016599 5.46209 1.82757 13.01797 0.001734 -0.005382 -0.001760 6.13310 1.42169 0.70012 -0.009142 -0.005514 -0.004545 12.06227 6.91972 10.95123 -0.006424 -0.017615 0.004840 3.39827 8.53297 1.83724 -0.014323 0.004527 -0.009158 6.18531 2.16133 8.83256 0.011274 0.021261 0.021193 8.40574 7.47727 12.35761 -0.009233 -0.009171 -0.037124 13.38973 13.08080 4.39470 -0.018546 -0.012852 -0.001980 12.28225 1.06115 10.90231 -0.010313 -0.005944 -0.000558 6.72180 5.66087 4.89872 0.023701 0.040336 0.020688 3.76575 9.71648 9.48016 0.009584 0.006182 -0.016602 12.04594 5.06704 7.33610 -0.024764 0.043542 -0.008120 9.31298 10.63078 4.66702 -0.008134 0.006545 0.039068 3.78412 11.15608 6.71687 0.006008 0.066701 0.062482 12.17976 4.90493 12.10946 -0.002802 -0.069572 0.016930 12.53008 9.02277 10.07687 -0.000307 0.018872 -0.016543 3.10003 6.28174 2.43855 0.001336 0.006979 0.016429 3.31917 10.53117 0.60634 0.006659 0.055119 -0.019592 12.25283 11.52774 12.64303 -0.003696 -0.012377 -0.010407 7.76213 1.06377 10.18289 0.028120 -0.010893 0.033645 4.79758 3.84096 7.97619 0.019129 -0.018898 0.018259 9.75953 5.77727 13.28075 -0.012331 0.022023 -0.010009 6.48853 8.45148 11.39969 -0.044034 0.032043 -0.032513 10.93317 2.78475 2.61412 -0.010224 0.008212 0.006261 11.95220 11.34864 5.05084 -0.033618 -0.051974 -0.009496 1.49945 1.27466 4.57747 -0.004305 -0.011508 0.002056 10.35229 13.38068 10.31341 -0.001712 -0.007349 0.012438 2.25380 3.73718 11.02597 -0.002419 -0.018385 -0.011338 1.23354 1.01118 10.83626 0.023298 -0.017512 -0.005724 4.71373 4.45927 5.12134 0.005390 0.041955 0.018850 8.18080 7.47641 4.87246 -0.021781 -0.017225 0.008959 2.02848 8.14382 9.15538 -0.006625 0.018584 0.010475 5.93591 10.64502 9.38476 -0.007956 -0.016842 -0.014385 6.20305 1.44205 3.14538 0.039593 -0.036717 0.045327 10.52360 5.69475 9.00724 -0.010093 0.012143 0.013828 13.05264 4.93400 5.21352 -0.012459 0.016591 -0.017329 8.78189 10.93202 6.93398 -0.013707 0.003942 0.034229 10.24236 9.73471 2.71631 -0.000656 0.006257 0.012869 1.34780 9.95348 11.92023 -0.007609 0.012172 -0.014223 1.04471 5.30389 0.46379 0.010151 -0.019116 0.023958 5.22732 10.41244 2.41196 0.003976 -0.002354 -0.009292 5.38114 11.67729 4.54265 0.010674 0.002117 -0.009706 2.21800 9.25787 6.19009 -0.003585 0.009528 0.016682 2.07725 7.98190 4.06117 -0.000989 0.009615 0.018780 6.49559 11.63178 6.70463 0.017852 0.014217 0.009400 7.51790 0.08832 7.70694 0.010597 0.004079 0.010717 3.60990 1.72807 8.49313 -0.019130 -0.001043 -0.000752 2.58164 13.21625 7.49552 -0.002926 0.007784 0.003389 5.37327 6.21758 9.68902 -0.015126 -0.008159 -0.025883 8.93458 3.32328 11.85805 0.023652 0.008223 0.027321 10.29096 7.73846 0.77347 0.008004 -0.012206 0.009698 12.03179 9.47926 0.84692 -0.002280 -0.001389 0.005733 10.14302 11.53561 11.04554 -0.010410 -0.010350 -0.006130 8.40536 9.78795 10.93829 -0.008207 -0.013683 -0.016708 1.24685 11.90561 0.10352 -0.003216 -0.004642 0.003359 1.81028 12.59876 2.42240 -0.003148 -0.000170 -0.005352 11.07692 13.13264 3.24870 0.002092 0.001571 -0.002471 10.51575 12.33931 0.97740 0.000003 0.001746 0.002182 1.47262 1.84229 7.60691 0.008847 0.004316 -0.011566 10.92806 12.28724 7.70854 -0.005189 -0.002922 0.007975 9.80824 1.12090 11.93997 -0.006548 -0.001976 -0.000781 9.16247 1.90134 0.71177 -0.004724 -0.000081 -0.003322 13.28601 2.69509 1.64268 -0.002689 -0.003134 -0.003553 0.48682 1.86601 12.88587 -0.000589 -0.001710 -0.000609 8.97096 4.08755 1.18366 -0.009059 0.001691 -0.003129 7.05867 5.27018 2.22942 -0.004416 0.005297 -0.005247 8.49828 4.16033 6.12635 -0.001779 0.001307 0.003088 10.39488 2.91883 5.07068 -0.007535 0.004310 0.000153 7.26281 9.14355 7.21799 0.016645 -0.001591 -0.014932 3.15048 6.18940 7.16991 -0.020598 0.006310 0.014665 1.12449 10.20035 9.29107 -0.021722 -0.005222 -0.003827 13.43174 12.19663 9.93602 -0.019691 -0.001122 -0.013010 3.59111 0.32232 11.53663 0.010028 -0.016220 -0.005106 4.75894 11.74040 11.03268 0.015751 -0.004148 0.000974 13.23000 3.38083 11.21435 0.001548 -0.016484 -0.008142 11.51070 3.44458 9.42153 0.005802 -0.000614 -0.002532 1.17815 5.03439 6.92431 -0.008851 -0.007480 0.010103 2.91200 4.42597 8.57950 -0.021955 -0.009534 -0.003133 11.82529 7.32690 3.72065 -0.002217 0.004754 -0.019193 9.73896 8.46526 8.21510 -0.010294 -0.003381 0.031439 7.79936 10.70737 2.45019 -0.010091 -0.007300 -0.011663 6.37274 12.60263 1.72970 -0.002741 -0.005999 -0.010836 7.85726 1.42957 5.00138 0.016501 -0.006429 0.008336 9.29407 13.06466 5.73030 0.015526 -0.005978 0.025168 4.00621 2.71688 3.03768 0.011389 -0.002846 0.008207 2.83563 3.46528 0.96052 0.014818 0.001054 0.011412 5.88067 1.54970 12.05043 -0.003429 0.001929 -0.002708 7.06842 0.86968 0.62320 0.011354 -0.010932 -0.007618 11.27704 6.66655 10.34156 0.028681 0.007042 0.017118 3.76133 2.88955 12.19958 -0.009499 -0.002059 -0.006176 ----------------------------------------------------------------------------------- total drift: -0.037652 -0.039992 0.044136 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6219564741 eV energy without entropy= -1428.6704859211 energy(sigma->0) = -1428.63813296 d Force = 0.1955490E-02[-0.285E-03, 0.420E-02] d Energy = 0.1971258E-02-0.158E-04 d Force =-0.5250828E+01[-0.526E+01,-0.524E+01] d Ewald =-0.5250826E+01-0.189E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001971 1 .order -0.001955 -0.004196 0.000285 (g-gl).g = 0.687E-02 g.g = 0.673E-02 gl.gl = 0.319E-01 g(Force) = 0.673E-02 g(Stress)= 0.000E+00 ortho =-0.625E-04 gamma = 0.21534 trial = 0.62509 opt step = 0.58531 (harmonic = 0.58531) maximal distance =0.00189771 next E = -1428.621950 (d E = -0.00196) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 1) --------------------------------------- eigenvalue-minimisations : 900 total energy-change (2. order) :-0.4659953E-05 (-0.1777560E-03) number of electron 692.0000071 magnetization augmentation part 29.4982779 magnetization free energy = -0.142862196181E+04 energy without entropy= -0.142867044793E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 2) --------------------------------------- eigenvalue-minimisations : 804 total energy-change (2. order) :-0.2094275E-05 (-0.4446306E-05) number of electron 692.0000071 magnetization augmentation part 29.4982779 magnetization free energy = -0.142862196391E+04 energy without entropy= -0.142867042361E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1504 2 -55.2384 3 -55.2575 4 -57.1679 5 -55.1027 6 -55.3051 7 -55.3219 8 -55.2060 9 -57.2415 10 -57.2623 11 -55.3608 12 -54.4415 13 -54.3220 14 -55.8784 15 -54.3793 16 -54.4940 17 -55.7011 18 -54.2791 19 -54.3801 20 -55.4315 21 -54.4306 22 -54.2702 23 -57.4409 24 -55.5492 25 -55.5469 26 -57.4811 27 -55.4466 28 -55.5535 29 -55.5204 30 -55.3679 31 -57.4118 32 -57.4641 33 -55.3404 34 -54.1374 35 -54.0873 36 -55.4452 37 -53.9011 38 -54.1613 39 -55.5884 40 -54.1557 41 -54.3217 42 -55.2688 43 -54.2821 44 -54.1399 45 -57.3178 46 -55.3454 47 -55.4254 48 -57.3071 49 -55.2949 50 -55.4965 51 -55.2697 52 -55.2144 53 -56.9586 54 -57.5149 55 -55.3909 56 -54.2225 57 -54.3089 58 -55.7179 59 -54.1968 60 -54.2919 61 -55.9954 62 -54.4000 63 -54.5762 64 -55.4253 65 -54.6833 66 -54.5262 67 -57.2328 68 -55.4121 69 -55.4121 70 -57.2971 71 -55.2533 72 -55.3572 73 -55.4054 74 -55.3336 75 -57.3456 76 -57.1926 77 -55.3408 78 -54.1963 79 -54.2478 80 -55.7759 81 -54.1633 82 -54.2162 83 -56.4646 84 -55.0545 85 -55.0453 86 -56.0606 87 -55.1928 88 -54.6332 89 -57.8827 90 -55.6172 91 -55.6238 92 -57.7337 93 -55.4290 94 -55.4599 95 -55.4399 96 -55.4156 97 -57.3664 98 -57.3100 99 -55.4748 100 -54.5626 101 -54.4515 102 -55.8813 103 -54.3353 104 -54.5429 105 -55.4763 106 -53.8051 107 -53.8647 108 -53.6656 109 -53.9926 110 -54.0562 111 -70.2744 112 -70.6197 113 -70.9205 114 -70.8781 115 -70.6970 116 -70.5770 117 -70.6109 118 -70.7127 119 -71.1958 120 -70.8103 121 -77.2688 122 -75.8447 123 -75.8104 124 -75.9397 125 -76.0005 126 -76.8679 127 -76.1087 128 -76.1922 129 -76.1444 130 -76.1658 131 -77.3128 132 -76.0980 133 -75.9387 134 -75.5410 135 -75.7684 136 -77.1968 137 -75.8548 138 -76.0259 139 -76.0251 140 -75.8929 141 -77.1400 142 -76.6985 143 -76.4519 144 -76.0775 145 -75.9916 146 -37.9673 147 -38.1166 148 -37.6255 149 -37.6360 150 -37.7564 151 -37.7692 152 -37.4934 153 -37.5188 154 -37.7599 155 -37.6619 156 -38.4134 157 -38.2245 158 -37.2943 159 -37.4208 160 -36.9700 161 -37.2881 162 -37.3421 163 -37.4316 164 -37.5870 165 -37.4501 166 -38.2969 167 -38.1288 168 -37.2606 169 -37.7291 170 -37.4211 171 -37.4487 172 -37.6307 173 -37.7327 174 -38.0413 175 -37.8755 176 -38.1893 177 -38.2746 178 -37.2879 179 -37.6919 180 -37.3871 181 -37.2205 182 -37.8785 183 -38.1141 184 -38.1862 185 -37.7465 186 -38.3367 187 -38.3752 188 -37.7149 189 -37.7612 190 -37.6141 191 -37.8291 192 -36.8979 193 -37.0519 194 -37.3485 195 -37.5890 196 -39.8528 197 -36.8314 E-fermi : -0.4073 XC(G=0): -7.3492 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9891 2.00000 2 -22.6494 2.00000 3 -22.6469 2.00000 4 -22.6235 2.00000 5 -22.6229 2.00000 6 -22.5746 2.00000 7 -22.5541 2.00000 8 -22.5371 2.00000 9 -22.4691 2.00000 10 -22.4480 2.00000 11 -22.4001 2.00000 12 -22.3977 2.00000 13 -22.3541 2.00000 14 -22.2822 2.00000 15 -22.2296 2.00000 16 -22.1083 2.00000 17 -22.0917 2.00000 18 -21.9857 2.00000 19 -21.9313 2.00000 20 -21.8934 2.00000 21 -21.8879 2.00000 22 -21.8593 2.00000 23 -21.7995 2.00000 24 -21.7428 2.00000 25 -21.5009 2.00000 26 -20.2635 2.00000 27 -19.9351 2.00000 28 -19.8706 2.00000 29 -19.8626 2.00000 30 -19.7728 2.00000 31 -19.7348 2.00000 32 -19.7271 2.00000 33 -19.6913 2.00000 34 -19.6453 2.00000 35 -19.3838 2.00000 36 -18.1534 2.00000 37 -18.0908 2.00000 38 -17.9761 2.00000 39 -17.9319 2.00000 40 -17.7529 2.00000 41 -17.2744 2.00000 42 -17.1339 2.00000 43 -17.1138 2.00000 44 -16.9760 2.00000 45 -16.9029 2.00000 46 -16.8445 2.00000 47 -16.7694 2.00000 48 -16.6927 2.00000 49 -16.5925 2.00000 50 -16.4037 2.00000 51 -16.0169 2.00000 52 -15.9541 2.00000 53 -15.8627 2.00000 54 -15.7555 2.00000 55 -15.6242 2.00000 56 -15.3594 2.00000 57 -15.2617 2.00000 58 -15.2366 2.00000 59 -15.0665 2.00000 60 -15.0081 2.00000 61 -14.9884 2.00000 62 -14.7816 2.00000 63 -14.7512 2.00000 64 -14.7240 2.00000 65 -14.4260 2.00000 66 -14.3342 2.00000 67 -14.2932 2.00000 68 -14.2156 2.00000 69 -14.1984 2.00000 70 -14.1755 2.00000 71 -14.0842 2.00000 72 -14.0347 2.00000 73 -13.9903 2.00000 74 -13.9723 2.00000 75 -13.9272 2.00000 76 -13.8673 2.00000 77 -13.7206 2.00000 78 -13.6482 2.00000 79 -13.4986 2.00000 80 -13.3913 2.00000 81 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10.93210 6.93393 -0.011376 0.000580 0.032290 10.24235 9.73471 2.71631 -0.000222 0.006080 0.010646 1.34784 9.95358 11.92023 -0.008083 0.010311 -0.013733 1.04466 5.30377 0.46379 0.010648 -0.016218 0.022857 5.22732 10.41246 2.41197 0.004100 -0.002303 -0.009512 5.38115 11.67734 4.54268 0.010427 0.001715 -0.009854 2.21799 9.25784 6.19006 -0.003755 0.009456 0.016910 2.07720 7.98181 4.06112 -0.000243 0.010465 0.018826 6.49556 11.63168 6.70458 0.017565 0.014789 0.009663 7.51788 0.08832 7.70692 0.011146 0.003873 0.010665 3.60993 1.72814 8.49317 -0.018945 -0.001879 -0.001202 2.58166 13.21624 7.49551 -0.003928 0.007546 0.003326 5.37324 6.21770 9.68906 -0.014150 -0.009717 -0.025518 8.93460 3.32315 11.85801 0.022333 0.010047 0.026880 10.29092 7.73841 0.77350 0.008346 -0.010957 0.009044 12.03177 9.47925 0.84691 -0.001369 -0.001069 0.006301 10.14305 11.53570 11.04550 -0.010293 -0.011306 -0.005293 8.40537 9.78798 10.93832 -0.008436 -0.013535 -0.016801 1.24684 11.90562 0.10351 -0.002881 -0.004709 0.003276 1.81028 12.59876 2.42241 -0.003061 -0.000188 -0.005283 11.07692 13.13264 3.24871 0.001764 0.001563 -0.002279 10.51575 12.33931 0.97740 -0.000284 0.001676 0.002035 1.47265 1.84232 7.60695 0.007881 0.003559 -0.011821 10.92804 12.28721 7.70851 -0.004721 -0.002406 0.008065 9.80826 1.12090 11.93995 -0.006546 -0.001903 -0.000541 9.16249 1.90134 0.71177 -0.005006 -0.000026 -0.003166 13.28602 2.69510 1.64270 -0.002594 -0.003122 -0.003535 0.48682 1.86601 12.88587 -0.000513 -0.001746 -0.000636 8.97097 4.08756 1.18366 -0.008965 0.001583 -0.003096 7.05865 5.27019 2.22942 -0.004034 0.004936 -0.005099 8.49829 4.16033 6.12633 -0.001881 0.001330 0.003630 10.39493 2.91880 5.07069 -0.007891 0.004591 0.000060 7.26283 9.14363 7.21805 0.015575 -0.002869 -0.015369 3.15047 6.18931 7.16985 -0.019638 0.007440 0.015044 1.12453 10.20029 9.29105 -0.021667 -0.004349 -0.003398 13.43177 12.19662 9.93605 -0.019926 -0.000856 -0.012947 3.59110 0.32242 11.53667 0.009782 -0.016837 -0.005375 4.75894 11.74040 11.03268 0.015433 -0.003993 0.001017 13.22998 3.38089 11.21441 0.001764 -0.016823 -0.008950 11.51072 3.44458 9.42152 0.004698 -0.000653 -0.002239 1.17815 5.03439 6.92432 -0.008328 -0.006939 0.008823 2.91200 4.42598 8.57951 -0.020547 -0.009232 -0.003265 11.82534 7.32686 3.72063 -0.002876 0.005206 -0.018098 9.73893 8.46531 8.21511 -0.009406 -0.004093 0.029942 7.79941 10.70727 2.45019 -0.010480 -0.005640 -0.011209 6.37274 12.60262 1.72970 -0.003036 -0.005565 -0.010932 7.85720 1.42968 5.00140 0.016551 -0.007707 0.007617 9.29406 13.06468 5.73027 0.015460 -0.006029 0.025088 4.00619 2.71688 3.03766 0.011004 -0.002642 0.008601 2.83558 3.46528 0.96050 0.014837 0.001034 0.011173 5.88068 1.54969 12.05045 -0.003211 0.001799 -0.003339 7.06845 0.86967 0.62321 0.010393 -0.010353 -0.007453 11.27706 6.66656 10.34159 0.025728 0.006156 0.014856 3.76133 2.88957 12.19957 -0.009263 -0.002233 -0.006023 ----------------------------------------------------------------------------------- total drift: -0.034937 -0.039741 0.040282 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6219639079 eV energy without entropy= -1428.6704236096 energy(sigma->0) = -1428.63811714 d Force = 0.8356423E-05[-0.143E-05, 0.181E-04] d Energy = 0.7433780E-05 0.923E-06 d Force = 0.3347095E+00[ 0.335E+00, 0.335E+00] d Ewald = 0.3347094E+00 0.576E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 1) --------------------------------------- eigenvalue-minimisations : 900 total energy-change (2. order) :-0.1099096E-02 (-0.2471754E-01) number of electron 692.0000074 magnetization augmentation part 29.4980425 magnetization free energy = -0.142862306091E+04 energy without entropy= -0.142867153277E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 2) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) :-0.5017846E-03 (-0.6133290E-03) number of electron 692.0000074 magnetization augmentation part 29.4989420 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8720 0.8720 free energy = -0.142862356269E+04 energy without entropy= -0.142867198439E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 3) --------------------------------------- eigenvalue-minimisations : 1076 total energy-change (2. order) : 0.3402647E-04 (-0.1886060E-04) number of electron 692.0000074 magnetization augmentation part 29.4988585 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3783 0.9802 1.7765 free energy = -0.142862352867E+04 energy without entropy= -0.142867198551E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 4) --------------------------------------- eigenvalue-minimisations : 972 total energy-change (2. order) : 0.9425639E-05 (-0.8536088E-05) number of electron 692.0000074 magnetization augmentation part 29.4988585 magnetization free energy = -0.142862351924E+04 energy without entropy= -0.142867194278E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2402 3 -55.2585 4 -57.1707 5 -55.1029 6 -55.3066 7 -55.3226 8 -55.2061 9 -57.2453 10 -57.2635 11 -55.3624 12 -54.4430 13 -54.3234 14 -55.8794 15 -54.3816 16 -54.4953 17 -55.6995 18 -54.2764 19 -54.3779 20 -55.4299 21 -54.4287 22 -54.2679 23 -57.4394 24 -55.5490 25 -55.5453 26 -57.4834 27 -55.4460 28 -55.5539 29 -55.5192 30 -55.3673 31 -57.4144 32 -57.4628 33 -55.3409 34 -54.1375 35 -54.0878 36 -55.4448 37 -53.9006 38 -54.1606 39 -55.5885 40 -54.1554 41 -54.3217 42 -55.2692 43 -54.2818 44 -54.1401 45 -57.3177 46 -55.3464 47 -55.4257 48 -57.3095 49 -55.2947 50 -55.4965 51 -55.2693 52 -55.2143 53 -56.9581 54 -57.5155 55 -55.3914 56 -54.2225 57 -54.3093 58 -55.7182 59 -54.1970 60 -54.2924 61 -55.9949 62 -54.3998 63 -54.5755 64 -55.4237 65 -54.6821 66 -54.5250 67 -57.2328 68 -55.4104 69 -55.4099 70 -57.2973 71 -55.2511 72 -55.3557 73 -55.4037 74 -55.3321 75 -57.3461 76 -57.1914 77 -55.3397 78 -54.1951 79 -54.2481 80 -55.7761 81 -54.1626 82 -54.2155 83 -56.4647 84 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1107.90282 Hartree 6007.21384 9672.92516 6533.30017 -320.27309 1159.81904 204.04108 E(xc) -2772.17177 -2773.83354 -2771.81143 0.99103 5.80521 4.85676 Local -10831.94519-18522.97059-12253.98995 544.11411 -3355.58486 -1233.29200 n-local -1259.68086 -1258.01920 -1257.53745 -8.22345 0.14968 -5.07830 augment 137.13948 139.35147 140.88523 -0.36116 2.27151 0.26574 Kinetic 11610.22808 11695.76063 11662.54364 -16.86977 -81.96391 -74.93736 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.8106492 -20.5389313 -20.0387179 2.4429293 -2.6266581 3.7587450 in kB -13.5723754 -13.3951653 -13.0689341 1.5932398 -1.7130648 2.4513939 external PRESSURE = -13.3454916 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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-0.004788 -0.003237 13.43115 12.19669 9.93557 -0.004438 -0.004836 -0.011242 3.59137 0.32128 11.53622 0.007382 -0.015552 -0.006061 4.75918 11.74035 11.03266 0.008865 -0.003786 -0.001115 13.23017 3.38007 11.21371 0.000734 -0.013132 -0.007766 11.51061 3.44458 9.42150 0.005540 -0.001681 -0.002213 1.17798 5.03423 6.92434 -0.007791 -0.004213 0.005899 2.91166 4.42569 8.57937 -0.023164 -0.009583 -0.004356 11.82485 7.32732 3.72054 -0.000182 0.003659 -0.022232 9.73902 8.46480 8.21549 -0.009362 -0.000193 0.023977 7.79880 10.70804 2.45005 -0.005815 -0.017393 -0.011075 6.37269 12.60262 1.72947 0.008207 -0.010162 0.000295 7.85794 1.42861 5.00132 0.016180 -0.008889 0.007088 9.29444 13.06435 5.73095 0.008730 -0.007483 0.015688 4.00657 2.71681 3.03799 0.014838 -0.005003 0.003810 2.83629 3.46526 0.96083 0.013254 0.002050 0.013440 5.88052 1.54978 12.05023 -0.004376 0.002504 0.001381 7.06835 0.86957 0.62301 0.011399 -0.011399 -0.007318 11.27727 6.66660 10.34155 0.029823 0.004199 0.019671 3.76116 2.88932 12.19950 -0.005565 -0.003815 0.004164 ----------------------------------------------------------------------------------- total drift: -0.031786 -0.051783 0.041091 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6235192425 eV energy without entropy= -1428.6719427835 energy(sigma->0) = -1428.63966042 d Force = 0.1538353E-02[ 0.648E-03, 0.243E-02] d Energy = 0.1555335E-02-0.170E-04 d Force =-0.2837917E+01[-0.284E+01,-0.284E+01] d Ewald =-0.2837916E+01-0.423E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001555 1 .order -0.001538 -0.002429 -0.000648 (g-gl).g = 0.692E-02 g.g = 0.701E-02 gl.gl = 0.673E-02 g(Force) = 0.701E-02 g(Stress)= 0.000E+00 ortho = 0.360E-04 gamma = 1.02952 trial = 0.34472 opt step = 0.47002 (harmonic = 0.47002) maximal distance =0.00179669 next E = -1428.623620 (d E = -0.00166) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 1) --------------------------------------- eigenvalue-minimisations : 900 total energy-change (2. order) :-0.6720478E-04 (-0.3267400E-02) number of electron 692.0000076 magnetization augmentation part 29.4986240 magnetization free energy = -0.142862359587E+04 energy without entropy= -0.142867204875E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 2) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) :-0.6635716E-04 (-0.8111678E-04) number of electron 692.0000076 magnetization augmentation part 29.4989586 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8978 0.8978 free energy = -0.142862366223E+04 energy without entropy= -0.142867207405E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 3) --------------------------------------- eigenvalue-minimisations : 684 total energy-change (2. order) : 0.4505557E-05 (-0.2274435E-05) number of electron 692.0000076 magnetization augmentation part 29.4989586 magnetization free energy = -0.142862365772E+04 energy without entropy= -0.142867208746E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2412 3 -55.2592 4 -57.1710 5 -55.1029 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0.022550 5.13576 6.55353 6.35725 -0.002940 -0.001474 0.005625 6.24476 7.40814 6.34457 0.004909 -0.014296 -0.012063 7.18827 6.91704 5.31517 -0.043782 -0.033916 0.014792 6.39038 8.49031 7.20972 -0.018683 0.015966 0.022298 5.32169 8.70137 8.07084 0.004218 0.014996 -0.001782 4.16763 7.91675 8.03359 -0.000371 0.014747 0.003553 4.04357 6.81025 7.18835 0.006802 -0.008014 -0.010438 3.16540 8.54618 8.94322 0.013704 0.009355 -0.009331 5.12357 9.80491 9.04432 -0.007758 -0.016190 -0.018012 3.06355 10.84464 10.01555 -0.027492 0.003645 -0.011010 1.69903 11.00245 9.74693 0.000242 -0.018226 -0.012245 1.02993 12.17340 10.09558 -0.018243 0.022365 -0.003571 1.73202 13.25649 10.63323 0.014639 -0.005733 -0.004077 3.06230 13.05604 11.02106 -0.018175 0.016861 -0.009764 3.71989 11.85733 10.73856 0.005615 -0.006593 -0.006878 1.49217 3.66077 10.05481 0.000038 0.007494 -0.014391 0.09326 3.07897 10.20435 -0.010449 -0.035407 -0.015398 12.56757 3.61003 9.21560 -0.011341 -0.008022 0.009549 12.96354 4.33094 8.14011 0.002558 -0.003529 -0.007134 0.90272 4.55420 7.86421 0.019315 0.003116 -0.010172 1.85829 4.20830 8.75706 0.020927 -0.007329 -0.011227 11.07753 5.90410 7.92951 -0.014343 0.023480 0.014545 10.87087 7.03409 7.01418 0.006820 -0.018896 0.011667 11.51546 6.74875 5.80150 -0.003283 0.003219 0.008528 12.30204 5.50047 5.98915 0.005346 0.009060 -0.002052 11.39000 7.57814 4.68812 -0.003145 -0.000790 0.012862 10.63278 8.72729 4.90174 -0.011212 0.011967 0.007788 10.11038 9.05906 6.15381 0.000375 -0.001719 0.001998 10.18894 8.21908 7.25392 -0.001499 0.002429 -0.011188 9.33662 10.31215 6.03002 -0.011146 0.005308 0.036446 10.10084 9.71657 3.92394 0.017146 -0.024673 0.016942 8.61843 11.75301 4.14958 -0.013404 0.005281 -0.020502 7.82192 11.64537 3.00460 -0.001356 -0.007687 -0.001373 7.02794 12.71700 2.59211 -0.008481 0.012451 -0.005678 7.03088 0.36767 3.33659 0.016610 -0.000460 0.028296 7.87193 0.49051 4.44882 -0.003673 -0.005516 -0.012274 8.66438 12.96638 4.84971 0.011114 0.001560 0.019881 5.58289 1.73509 1.94440 -0.002362 0.000171 -0.002871 4.39686 2.46752 2.05001 -0.019644 0.004989 0.008701 3.75567 2.88158 0.88484 0.001994 -0.001160 -0.002923 4.27931 2.56191 13.09906 -0.003963 -0.000093 0.005992 5.46193 1.82749 13.01796 0.009953 -0.012125 -0.006627 6.13289 1.42131 0.70007 -0.003639 -0.010888 -0.008502 12.06251 6.91953 10.95162 -0.003711 -0.006659 0.001263 3.39788 8.53306 1.83701 -0.006234 0.010699 0.018945 6.18552 2.16184 8.83319 -0.003173 0.015890 0.007578 8.40630 7.47680 12.35587 -0.001750 -0.010347 -0.024476 13.38957 13.08088 4.39464 -0.012634 -0.009037 0.004490 12.28217 1.06156 10.90201 -0.002044 -0.005820 0.008116 6.72176 5.66122 4.89963 0.039634 0.029271 0.005319 3.76569 9.71674 9.47919 0.001581 0.000539 -0.011818 12.04619 5.06812 7.33642 -0.017746 0.028397 -0.001110 9.31341 10.63048 4.66742 -0.011779 0.005433 0.038945 3.78393 11.15736 6.71702 0.000617 0.029090 0.024670 12.18001 4.90333 12.10959 0.034617 0.024838 -0.000185 12.52969 9.02306 10.07601 0.001584 0.007346 -0.005628 3.10050 6.28225 2.43992 0.006473 -0.023015 0.040152 3.31913 10.53215 0.60574 -0.012795 -0.016902 -0.009338 12.25325 11.52742 12.64291 -0.019053 -0.021796 -0.001784 7.76295 1.06469 10.18445 -0.000638 0.031876 0.015018 4.79732 3.84043 7.97593 -0.040110 0.003969 -0.038776 9.75993 5.77827 13.28116 0.031169 0.004129 0.024128 6.48757 8.45084 11.39832 0.027705 -0.058780 -0.015604 10.93296 2.78499 2.61414 -0.009084 0.005491 -0.002215 11.95158 11.34771 5.05075 0.024850 0.049103 0.016688 1.49970 1.27441 4.57710 0.028545 0.016857 -0.018864 10.35241 13.38044 10.31424 0.009740 -0.004204 0.008930 2.25380 3.73641 11.02556 0.002552 -0.021649 -0.006753 1.23327 1.01140 10.83536 0.038241 -0.026471 0.002455 4.71346 4.46059 5.12193 -0.053526 -0.043862 -0.006633 8.18117 7.47609 4.87212 0.031982 0.014587 -0.013472 2.02780 8.14488 9.15614 -0.040172 0.002571 0.014356 5.93609 10.64444 9.38403 0.021006 0.016956 -0.001254 6.20320 1.44172 3.14602 0.027152 -0.027275 0.020669 10.52313 5.69553 9.00775 0.009800 0.013044 -0.017580 13.05172 4.93507 5.21284 -0.011406 0.014102 -0.009878 8.78199 10.93109 6.93537 0.015304 -0.025482 -0.020029 10.24245 9.73491 2.71665 0.004207 0.007645 -0.032678 1.34715 9.95265 11.91989 -0.002314 0.012766 -0.009667 1.04556 5.30489 0.46424 0.005277 -0.022586 0.021417 5.22734 10.41218 2.41159 -0.002468 -0.003018 0.003225 5.38125 11.67682 4.54205 0.009691 0.004155 -0.005091 2.21797 9.25843 6.19082 0.001714 0.013071 0.011716 2.07780 7.98308 4.06216 -0.006012 0.004667 0.019440 6.49622 11.63313 6.70539 0.013979 0.018002 0.010775 7.51834 0.08841 7.70744 0.006625 0.005091 0.011570 3.60921 1.72720 8.49268 -0.015814 0.006083 0.003954 2.58130 13.21660 7.49570 0.006973 0.012009 0.004966 5.37331 6.21609 9.68802 -0.015450 0.002977 -0.022378 8.93482 3.32494 11.85907 0.021154 -0.003139 0.020961 10.29162 7.73886 0.77336 0.002986 -0.016438 0.007507 12.03191 9.47939 0.84721 -0.015563 -0.005883 -0.001764 10.14252 11.53428 11.04580 -0.010058 -0.006325 -0.008284 8.40508 9.78727 10.93762 -0.006039 -0.014216 -0.016452 1.24685 11.90536 0.10369 -0.004769 -0.005249 0.002578 1.81016 12.59873 2.42215 0.001386 -0.000348 -0.006024 11.07692 13.13269 3.24859 0.001699 0.003224 -0.000523 10.51568 12.33937 0.97744 -0.001782 0.001950 0.001796 1.47243 1.84199 7.60617 0.017173 0.012230 -0.005792 10.92829 12.28757 7.70902 0.000595 0.000934 0.007722 9.80795 1.12086 11.94010 -0.003762 -0.001559 -0.001033 9.16214 1.90137 0.71165 -0.003488 -0.000889 -0.004167 13.28593 2.69492 1.64246 -0.004188 -0.002626 -0.001607 0.48678 1.86589 12.88582 -0.001368 -0.000484 0.002274 8.97057 4.08756 1.18360 -0.010571 0.002644 -0.005919 7.05879 5.27016 2.22926 -0.008675 0.010516 -0.005873 8.49815 4.16040 6.12662 0.000711 0.001151 0.000574 10.39419 2.91930 5.07056 -0.003403 0.001197 0.000364 7.26287 9.14262 7.21694 0.015075 0.005829 -0.006862 3.15013 6.19051 7.17089 -0.021596 -0.000557 0.009868 1.12354 10.20090 9.29125 -0.015182 -0.004915 -0.003206 13.43093 12.19672 9.93540 0.001230 -0.006386 -0.010689 3.59147 0.32087 11.53605 0.006675 -0.015128 -0.006327 4.75926 11.74033 11.03265 0.006571 -0.003794 -0.001910 13.23024 3.37978 11.21346 0.000383 -0.011851 -0.007389 11.51057 3.44457 9.42149 0.005919 -0.002164 -0.002252 1.17791 5.03418 6.92435 -0.007597 -0.003359 0.004956 2.91154 4.42559 8.57931 -0.024506 -0.009915 -0.004710 11.82467 7.32748 3.72050 0.000785 0.003122 -0.023823 9.73905 8.46462 8.21563 -0.009425 0.001199 0.022010 7.79858 10.70833 2.45001 -0.004083 -0.021756 -0.011053 6.37267 12.60262 1.72939 0.012400 -0.011854 0.004353 7.85821 1.42821 5.00129 0.016061 -0.009351 0.006962 9.29458 13.06423 5.73119 0.006309 -0.008169 0.012331 4.00671 2.71678 3.03811 0.016437 -0.006040 0.001845 2.83655 3.46525 0.96095 0.012771 0.002365 0.014260 5.88047 1.54981 12.05015 -0.004881 0.002699 0.003172 7.06831 0.86954 0.62293 0.011613 -0.011867 -0.007199 11.27735 6.66661 10.34153 0.030618 0.003193 0.020940 3.76110 2.88922 12.19948 -0.004034 -0.004610 0.008128 ----------------------------------------------------------------------------------- total drift: -0.034156 -0.046118 0.039652 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6236577245 eV energy without entropy= -1428.6720874606 energy(sigma->0) = -1428.63980097 d Force = 0.1324698E-03[ 0.296E-04, 0.235E-03] d Energy = 0.1384820E-03-0.601E-05 d Force =-0.1032968E+01[-0.103E+01,-0.103E+01] d Ewald =-0.1032969E+01 0.381E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 1) --------------------------------------- eigenvalue-minimisations : 900 total energy-change (2. order) :-0.7828642E-03 (-0.2720032E-01) number of electron 692.0000079 magnetization augmentation part 29.4979764 magnetization free energy = -0.142862444509E+04 energy without entropy= -0.142867287932E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 2) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) :-0.5583464E-03 (-0.6744167E-03) number of electron 692.0000079 magnetization augmentation part 29.4988294 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9238 0.9238 free energy = -0.142862500344E+04 energy without entropy= -0.142867344512E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 3) --------------------------------------- eigenvalue-minimisations : 1060 total energy-change (2. order) : 0.2712653E-04 (-0.2098151E-04) number of electron 692.0000079 magnetization augmentation part 29.4984100 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3710 1.0081 1.7338 free energy = -0.142862497631E+04 energy without entropy= -0.142867341896E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 4) --------------------------------------- eigenvalue-minimisations : 964 total energy-change (2. order) : 0.1980341E-05 (-0.6357610E-05) number of electron 692.0000079 magnetization augmentation part 29.4984100 magnetization free energy = -0.142862497433E+04 energy without entropy= -0.142867340031E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1533 2 -55.2392 3 -55.2578 4 -57.1734 5 -55.1013 6 -55.3060 7 -55.3225 8 -55.2046 9 -57.2485 10 -57.2658 11 -55.3642 12 -54.4448 13 -54.3256 14 -55.8801 15 -54.3845 16 -54.4962 17 -55.6966 18 -54.2730 19 -54.3757 20 -55.4274 21 -54.4255 22 -54.2644 23 -57.4389 24 -55.5479 25 -55.5449 26 -57.4837 27 -55.4454 28 -55.5528 29 -55.5187 30 -55.3670 31 -57.4154 32 -57.4620 33 -55.3403 34 -54.1367 35 -54.0876 36 -55.4440 37 -53.8998 38 -54.1604 39 -55.5885 40 -54.1556 41 -54.3217 42 -55.2686 43 -54.2815 44 -54.1405 45 -57.3172 46 -55.3457 47 -55.4255 48 -57.3107 49 -55.2943 50 -55.4957 51 -55.2684 52 -55.2129 53 -56.9578 54 -57.5160 55 -55.3913 56 -54.2223 57 -54.3095 58 -55.7180 59 -54.1969 60 -54.2927 61 -55.9943 62 -54.3994 63 -54.5754 64 -55.4234 65 -54.6815 66 -54.5234 67 -57.2358 68 -55.4121 69 -55.4112 70 -57.2986 71 -55.2513 72 -55.3566 73 -55.4050 74 -55.3331 75 -57.3470 76 -57.1915 77 -55.3386 78 -54.1937 79 -54.2476 80 -55.7757 81 -54.1608 82 -54.2150 83 -56.4667 84 -55.0548 85 -55.0477 86 -56.0623 87 -55.1935 88 -54.6332 89 -57.8818 90 -55.6139 91 -55.6209 92 -57.7339 93 -55.4280 94 -55.4568 95 -55.4372 96 -55.4140 97 -57.3606 98 -57.3098 99 -55.4696 100 -54.5572 101 -54.4468 102 -55.8760 103 -54.3279 104 -54.5381 105 -55.4761 106 -53.8066 107 -53.8649 108 -53.6667 109 -53.9930 110 -54.0582 111 -70.2741 112 -70.6226 113 -70.9195 114 -70.8802 115 -70.6964 116 -70.5781 117 -70.6097 118 -70.7110 119 -71.1991 120 -70.8075 121 -77.2675 122 -75.8463 123 -75.8179 124 -75.9486 125 -76.0035 126 -76.8683 127 -76.1072 128 -76.1979 129 -76.1506 130 -76.1626 131 -77.3133 132 -76.0957 133 -75.9454 134 -75.5392 135 -75.7710 136 -77.2037 137 -75.8604 138 -76.0280 139 -76.0277 140 -75.8941 141 -77.1396 142 -76.6961 143 -76.4539 144 -76.0706 145 -75.9941 146 -37.9640 147 -38.1136 148 -37.6236 149 -37.6396 150 -37.7630 151 -37.7700 152 -37.4830 153 -37.5173 154 -37.7573 155 -37.6571 156 -38.4123 157 -38.2204 158 -37.2931 159 -37.4192 160 -36.9667 161 -37.2895 162 -37.3435 163 -37.4333 164 -37.5863 165 -37.4508 166 -38.2988 167 -38.1243 168 -37.2566 169 -37.7294 170 -37.4219 171 -37.4490 172 -37.6329 173 -37.7326 174 -38.0401 175 -37.8738 176 -38.1850 177 -38.2753 178 -37.2851 179 -37.6866 180 -37.3833 181 -37.2176 182 -37.8798 183 -38.1195 184 -38.1935 185 -37.7513 186 -38.3362 187 -38.3662 188 -37.7129 189 -37.7509 190 -37.6019 191 -37.8232 192 -36.9000 193 -37.0526 194 -37.3483 195 -37.5878 196 -39.8525 197 -36.8265 E-fermi : -0.4074 XC(G=0): -7.3490 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9872 2.00000 2 -22.6591 2.00000 3 -22.6440 2.00000 4 -22.6250 2.00000 5 -22.6230 2.00000 6 -22.5757 2.00000 7 -22.5532 2.00000 8 -22.5337 2.00000 9 -22.4682 2.00000 10 -22.4438 2.00000 11 -22.4018 2.00000 12 -22.3989 2.00000 13 -22.3568 2.00000 14 -22.2788 2.00000 15 -22.2245 2.00000 16 -22.1094 2.00000 17 -22.0912 2.00000 18 -21.9830 2.00000 19 -21.9337 2.00000 20 -21.8981 2.00000 21 -21.8915 2.00000 22 -21.8651 2.00000 23 -21.7995 2.00000 24 -21.7422 2.00000 25 -21.5037 2.00000 26 -20.2671 2.00000 27 -19.9379 2.00000 28 -19.8758 2.00000 29 -19.8639 2.00000 30 -19.7725 2.00000 31 -19.7347 2.00000 32 -19.7292 2.00000 33 -19.6927 2.00000 34 -19.6477 2.00000 35 -19.3801 2.00000 36 -18.1545 2.00000 37 -18.0929 2.00000 38 -17.9769 2.00000 39 -17.9339 2.00000 40 -17.7561 2.00000 41 -17.2776 2.00000 42 -17.1325 2.00000 43 -17.1133 2.00000 44 -16.9748 2.00000 45 -16.9045 2.00000 46 -16.8471 2.00000 47 -16.7682 2.00000 48 -16.6917 2.00000 49 -16.5919 2.00000 50 -16.4083 2.00000 51 -16.0193 2.00000 52 -15.9539 2.00000 53 -15.8627 2.00000 54 -15.7566 2.00000 55 -15.6248 2.00000 56 -15.3619 2.00000 57 -15.2593 2.00000 58 -15.2380 2.00000 59 -15.0683 2.00000 60 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0.005511 0.024581 0.011622 8.18193 7.47613 4.87169 -0.014075 -0.006818 0.009060 2.02674 8.14559 9.15684 -0.002948 0.008586 0.002733 5.93654 10.64434 9.38354 0.002450 -0.000336 -0.007243 6.20368 1.44111 3.14671 0.001242 -0.001731 -0.011442 10.52299 5.69622 9.00780 0.002647 0.006109 -0.000749 13.05096 4.93597 5.21226 -0.004504 0.007431 -0.005710 8.78230 10.93009 6.93592 -0.002031 -0.003244 0.006479 10.24258 9.73515 2.71635 0.001791 0.004735 0.002304 1.34670 9.95229 11.91953 0.001676 0.008746 -0.004444 1.04618 5.30521 0.46484 0.002382 -0.015796 0.014759 5.22731 10.41197 2.41141 -0.001201 -0.001537 0.004298 5.38146 11.67657 4.54160 0.012453 0.008785 -0.002820 2.21799 9.25899 6.19147 0.000671 0.012512 0.011779 2.07807 7.98392 4.06310 -0.008467 0.000650 0.016658 6.49683 11.63428 6.70604 0.010806 0.014658 0.009047 7.51872 0.08854 7.70793 0.010910 0.006098 0.012284 3.60854 1.72674 8.49244 -0.012116 0.012246 0.007619 2.58118 13.21700 7.49589 0.006578 0.011347 0.004535 5.37310 6.21517 9.68705 -0.006534 0.005020 -0.013168 8.93528 3.32597 11.86004 0.007362 -0.003906 0.008703 10.29209 7.73887 0.77340 -0.000799 -0.016346 0.003273 12.03174 9.47938 0.84737 -0.013061 -0.007159 0.002120 10.14204 11.53333 11.04585 -0.007271 -0.003568 -0.007551 8.40481 9.78662 10.93694 -0.003972 -0.012757 -0.016996 1.24678 11.90512 0.10384 -0.001149 -0.007037 -0.001536 1.81011 12.59871 2.42191 0.005400 0.000052 -0.004279 11.07695 13.13276 3.24851 0.000698 0.004351 0.000683 10.51561 12.33944 0.97750 -0.002201 0.001321 0.001143 1.47257 1.84198 7.60561 0.011420 0.008934 -0.001877 10.92845 12.28780 7.70944 0.000617 -0.000200 0.005939 9.80770 1.12080 11.94017 0.000119 -0.000311 0.000198 9.16187 1.90138 0.71152 -0.002982 -0.001203 -0.004245 13.28581 2.69477 1.64229 -0.003057 -0.001279 0.001881 0.48674 1.86581 12.88582 -0.000542 -0.000190 0.002789 8.97016 4.08760 1.18348 -0.010689 0.003447 -0.007658 7.05874 5.27031 2.22906 -0.008018 0.011644 -0.002813 8.49808 4.16045 6.12681 0.001782 0.001574 0.001116 10.39369 2.91961 5.07049 0.000674 -0.001567 0.001323 7.26313 9.14210 7.21617 0.004723 0.005837 0.000496 3.14959 6.19122 7.17167 -0.013358 -0.000943 0.005324 1.12271 10.20118 9.29132 -0.011268 -0.007829 -0.004648 13.43045 12.19668 9.93484 0.005042 -0.006583 -0.009428 3.59179 0.31971 11.53558 0.004249 -0.008689 -0.005317 4.75955 11.74023 11.03260 -0.000537 -0.004220 -0.005039 13.23039 3.37893 11.21278 0.001375 -0.009146 -0.009984 11.51058 3.44454 9.42144 -0.003273 -0.004254 -0.000291 1.17765 5.03399 6.92445 -0.002773 0.003711 -0.007400 2.91088 4.42520 8.57912 -0.002824 -0.006295 -0.008736 11.82428 7.32790 3.72006 -0.003182 0.004792 -0.011157 9.73897 8.46422 8.21629 -0.002912 0.001746 0.002046 7.79802 10.70862 2.44972 0.000184 -0.023816 -0.006113 6.37283 12.60244 1.72927 0.015480 -0.013062 0.007717 7.85906 1.42719 5.00133 0.013703 -0.011869 0.003219 9.29500 13.06383 5.73194 0.002985 -0.008599 0.007731 4.00728 2.71662 3.03841 0.013410 -0.004371 0.006797 2.83733 3.46527 0.96143 0.008306 0.004961 0.014177 5.88026 1.54992 12.05001 -0.002327 0.000689 -0.000571 7.06841 0.86927 0.62265 0.006576 -0.009642 -0.005974 11.27800 6.66670 10.34182 0.015229 -0.001920 0.010741 3.76091 2.88895 12.19955 -0.001488 -0.005218 0.015379 ----------------------------------------------------------------------------------- total drift: -0.036874 -0.046882 0.047157 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6249743337 eV energy without entropy= -1428.6734003117 energy(sigma->0) = -1428.64111633 d Force = 0.1269139E-02[ 0.424E-03, 0.211E-02] d Energy = 0.1316609E-02-0.475E-04 d Force =-0.1355102E+01[-0.136E+01,-0.135E+01] d Ewald =-0.1355103E+01 0.853E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001317 1 .order -0.001269 -0.002114 -0.000424 (g-gl).g = 0.608E-02 g.g = 0.631E-02 gl.gl = 0.701E-02 g(Force) = 0.631E-02 g(Stress)= 0.000E+00 ortho = 0.236E-03 gamma = 0.86748 trial = 0.32448 opt step = 0.39207 (harmonic = 0.40583) maximal distance =0.00180494 next E = -1428.625019 (d E = -0.00136) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 1) --------------------------------------- eigenvalue-minimisations : 900 total energy-change (2. order) :-0.4438394E-04 (-0.1186707E-02) number of electron 692.0000080 magnetization augmentation part 29.4982252 magnetization free energy = -0.142862502070E+04 energy without entropy= -0.142867345904E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 2) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) :-0.2383806E-04 (-0.2914948E-04) number of electron 692.0000080 magnetization augmentation part 29.4983836 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9790 0.9790 free energy = -0.142862504454E+04 energy without entropy= -0.142867347593E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 3) --------------------------------------- eigenvalue-minimisations : 516 total energy-change (2. order) : 0.1160166E-05 (-0.7504510E-06) number of electron 692.0000080 magnetization augmentation part 29.4983836 magnetization free energy = -0.142862504338E+04 energy without entropy= -0.142867347643E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1542 2 -55.2389 3 -55.2575 4 -57.1737 5 -55.1007 6 -55.3058 7 -55.3223 8 -55.2042 9 -57.2486 10 -57.2668 11 -55.3645 12 -54.4452 13 -54.3262 14 -55.8801 15 -54.3852 16 -54.4963 17 -55.6962 18 -54.2722 19 -54.3753 20 -55.4269 21 -54.4249 22 -54.2638 23 -57.4390 24 -55.5478 25 -55.5452 26 -57.4831 27 -55.4453 28 -55.5528 29 -55.5190 30 -55.3669 31 -57.4154 32 -57.4628 33 -55.3401 34 -54.1365 35 -54.0876 36 -55.4439 37 -53.8994 38 -54.1605 39 -55.5885 40 -54.1558 41 -54.3217 42 -55.2685 43 -54.2814 44 -54.1406 45 -57.3180 46 -55.3454 47 -55.4256 48 -57.3106 49 -55.2943 50 -55.4956 51 -55.2684 52 -55.2126 53 -56.9580 54 -57.5160 55 -55.3912 56 -54.2222 57 -54.3095 58 -55.7178 59 -54.1967 60 -54.2926 61 -55.9941 62 -54.3993 63 -54.5753 64 -55.4230 65 -54.6813 66 -54.5228 67 -57.2347 68 -55.4125 69 -55.4114 70 -57.2983 71 -55.2513 72 -55.3568 73 -55.4054 74 -55.3333 75 -57.3470 76 -57.1913 77 -55.3384 78 -54.1937 79 -54.2477 80 -55.7757 81 -54.1602 82 -54.2149 83 -56.4669 84 -55.0554 85 -55.0478 86 -56.0624 87 -55.1940 88 -54.6337 89 -57.8821 90 -55.6138 91 -55.6208 92 -57.7335 93 -55.4278 94 -55.4569 95 -55.4371 96 -55.4139 97 -57.3606 98 -57.3091 99 -55.4690 100 -54.5567 101 -54.4465 102 -55.8758 103 -54.3269 104 -54.5378 105 -55.4762 106 -53.8070 107 -53.8649 108 -53.6670 109 -53.9933 110 -54.0586 111 -70.2736 112 -70.6222 113 -70.9186 114 -70.8792 115 -70.6951 116 -70.5785 117 -70.6104 118 -70.7110 119 -71.1986 120 -70.8061 121 -77.2657 122 -75.8480 123 -75.8194 124 -75.9499 125 -76.0056 126 -76.8677 127 -76.1077 128 -76.1985 129 -76.1519 130 -76.1631 131 -77.3120 132 -76.0967 133 -75.9462 134 -75.5392 135 -75.7714 136 -77.2029 137 -75.8605 138 -76.0273 139 -76.0290 140 -75.8940 141 -77.1393 142 -76.6964 143 -76.4531 144 -76.0706 145 -75.9949 146 -37.9634 147 -38.1128 148 -37.6240 149 -37.6402 150 -37.7640 151 -37.7701 152 -37.4822 153 -37.5174 154 -37.7568 155 -37.6567 156 -38.4117 157 -38.2195 158 -37.2926 159 -37.4195 160 -36.9664 161 -37.2899 162 -37.3441 163 -37.4337 164 -37.5863 165 -37.4509 166 -38.2984 167 -38.1242 168 -37.2563 169 -37.7295 170 -37.4221 171 -37.4491 172 -37.6330 173 -37.7323 174 -38.0401 175 -37.8736 176 -38.1844 177 -38.2753 178 -37.2850 179 -37.6865 180 -37.3832 181 -37.2174 182 -37.8799 183 -38.1204 184 -38.1947 185 -37.7526 186 -38.3352 187 -38.3647 188 -37.7122 189 -37.7504 190 -37.6005 191 -37.8229 192 -36.9008 193 -37.0529 194 -37.3491 195 -37.5878 196 -39.8533 197 -36.8265 E-fermi : -0.4073 XC(G=0): -7.3490 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9876 2.00000 2 -22.6587 2.00000 3 -22.6424 2.00000 4 -22.6243 2.00000 5 -22.6223 2.00000 6 -22.5765 2.00000 7 -22.5529 2.00000 8 -22.5339 2.00000 9 -22.4683 2.00000 10 -22.4445 2.00000 11 -22.4012 2.00000 12 -22.3986 2.00000 13 -22.3562 2.00000 14 -22.2783 2.00000 15 -22.2256 2.00000 16 -22.1094 2.00000 17 -22.0926 2.00000 18 -21.9830 2.00000 19 -21.9344 2.00000 20 -21.8994 2.00000 21 -21.8906 2.00000 22 -21.8620 2.00000 23 -21.7999 2.00000 24 -21.7440 2.00000 25 -21.5040 2.00000 26 -20.2671 2.00000 27 -19.9378 2.00000 28 -19.8760 2.00000 29 -19.8634 2.00000 30 -19.7725 2.00000 31 -19.7348 2.00000 32 -19.7295 2.00000 33 -19.6928 2.00000 34 -19.6479 2.00000 35 -19.3801 2.00000 36 -18.1544 2.00000 37 -18.0930 2.00000 38 -17.9769 2.00000 39 -17.9343 2.00000 40 -17.7560 2.00000 41 -17.2778 2.00000 42 -17.1322 2.00000 43 -17.1130 2.00000 44 -16.9746 2.00000 45 -16.9045 2.00000 46 -16.8471 2.00000 47 -16.7680 2.00000 48 -16.6914 2.00000 49 -16.5916 2.00000 50 -16.4088 2.00000 51 -16.0195 2.00000 52 -15.9538 2.00000 53 -15.8628 2.00000 54 -15.7566 2.00000 55 -15.6244 2.00000 56 -15.3624 2.00000 57 -15.2590 2.00000 58 -15.2381 2.00000 59 -15.0685 2.00000 60 -15.0102 2.00000 61 -14.9895 2.00000 62 -14.7819 2.00000 63 -14.7504 2.00000 64 -14.7231 2.00000 65 -14.4257 2.00000 66 -14.3293 2.00000 67 -14.2917 2.00000 68 -14.2175 2.00000 69 -14.1973 2.00000 70 -14.1756 2.00000 71 -14.0813 2.00000 72 -14.0344 2.00000 73 -13.9907 2.00000 74 -13.9700 2.00000 75 -13.9258 2.00000 76 -13.8667 2.00000 77 -13.7194 2.00000 78 -13.6501 2.00000 79 -13.4973 2.00000 80 -13.3924 2.00000 81 -13.0462 2.00000 82 -12.9228 2.00000 83 -12.8742 2.00000 84 -12.7712 2.00000 85 -12.6670 2.00000 86 -12.5651 2.00000 87 -12.5484 2.00000 88 -12.5131 2.00000 89 -12.4540 2.00000 90 -12.2930 2.00000 91 -12.1693 2.00000 92 -11.9961 2.00000 93 -11.9533 2.00000 94 -11.7404 2.00000 95 -11.6986 2.00000 96 -11.6218 2.00000 97 -11.4607 2.00000 98 -11.4505 2.00000 99 -11.3245 2.00000 100 -11.2001 2.00000 101 -11.1676 2.00000 102 -11.0738 2.00000 103 -11.0418 2.00000 104 -10.9949 2.00000 105 -10.9743 2.00000 106 -10.8992 2.00000 107 -10.8374 2.00000 108 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-7.6211 2.00000 158 -7.5714 2.00000 159 -7.5284 2.00000 160 -7.4209 2.00000 161 -7.3899 2.00000 162 -7.3433 2.00000 163 -7.2965 2.00000 164 -7.2142 2.00000 165 -7.1979 2.00000 166 -7.1629 2.00000 167 -7.1388 2.00000 168 -7.1227 2.00000 169 -7.1096 2.00000 170 -7.0906 2.00000 171 -7.0565 2.00000 172 -7.0359 2.00000 173 -7.0234 2.00000 174 -6.9997 2.00000 175 -6.9612 2.00000 176 -6.9362 2.00000 177 -6.9126 2.00000 178 -6.8905 2.00000 179 -6.8543 2.00000 180 -6.8216 2.00000 181 -6.8124 2.00000 182 -6.7963 2.00000 183 -6.7479 2.00000 184 -6.7409 2.00000 185 -6.6908 2.00000 186 -6.6856 2.00000 187 -6.6630 2.00000 188 -6.6376 2.00000 189 -6.5882 2.00000 190 -6.5728 2.00000 191 -6.5243 2.00000 192 -6.4792 2.00000 193 -6.4602 2.00000 194 -6.4399 2.00000 195 -6.4000 2.00000 196 -6.3827 2.00000 197 -6.3768 2.00000 198 -6.3559 2.00000 199 -6.3371 2.00000 200 -6.2952 2.00000 201 -6.2707 2.00000 202 -6.2288 2.00000 203 -6.1943 2.00000 204 -6.1829 2.00000 205 -6.1443 2.00000 206 -6.1283 2.00000 207 -6.1018 2.00000 208 -6.0981 2.00000 209 -6.0528 2.00000 210 -6.0242 2.00000 211 -6.0059 2.00000 212 -5.9947 2.00000 213 -5.9514 2.00000 214 -5.9442 2.00000 215 -5.9183 2.00000 216 -5.9018 2.00000 217 -5.8893 2.00000 218 -5.8705 2.00000 219 -5.8463 2.00000 220 -5.8283 2.00000 221 -5.7992 2.00000 222 -5.7689 2.00000 223 -5.7563 2.00000 224 -5.7126 2.00000 225 -5.6935 2.00000 226 -5.6853 2.00000 227 -5.6376 2.00000 228 -5.6191 2.00000 229 -5.5774 2.00000 230 -5.5535 2.00000 231 -5.5331 2.00000 232 -5.5239 2.00000 233 -5.5184 2.00000 234 -5.4624 2.00000 235 -5.4483 2.00000 236 -5.4008 2.00000 237 -5.3785 2.00000 238 -5.3574 2.00000 239 -5.3270 2.00000 240 -5.3101 2.00000 241 -5.2873 2.00000 242 -5.2550 2.00000 243 -5.2406 2.00000 244 -5.2124 2.00000 245 -5.1904 2.00000 246 -5.1805 2.00000 247 -5.1208 2.00000 248 -5.1019 2.00000 249 -5.0943 2.00000 250 -5.0795 2.00000 251 -5.0542 2.00000 252 -5.0145 2.00000 253 -4.9792 2.00000 254 -4.9658 2.00000 255 -4.9389 2.00000 256 -4.9229 2.00000 257 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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 -3806.02899 132.63646 -2970.15562 -197.13112 2264.39988 1107.28877 Hartree 6008.56291 9675.29080 6532.24101 -319.97222 1158.17825 203.65503 E(xc) -2772.17793 -2773.84866 -2771.81588 0.98994 5.79868 4.85650 Local -10834.58473-18527.80556-12251.83373 543.90920 -3351.60253 -1232.31606 n-local -1259.63034 -1258.12860 -1257.49056 -8.21261 0.11238 -5.06500 augment 137.12596 139.36522 140.86540 -0.36068 2.27682 0.26651 Kinetic 11609.89766 11696.77502 11662.13562 -16.87188 -81.46317 -74.93869 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -21.0210638 -19.9009326 -20.2393671 2.3506293 -2.2997042 3.7470598 in kB -13.7096045 -12.9790727 -13.1997943 1.5330432 -1.4998306 2.4437730 external 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 1) --------------------------------------- eigenvalue-minimisations : 900 total energy-change (2. order) :-0.5723977E-03 (-0.1156313E-01) number of electron 692.0000081 magnetization augmentation part 29.4974039 magnetization free energy = -0.142862561693E+04 energy without entropy= -0.142867415056E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 2) --------------------------------------- eigenvalue-minimisations : 1052 total energy-change (2. order) :-0.2214912E-03 (-0.2808732E-03) number of electron 692.0000081 magnetization augmentation part 29.4975054 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9415 0.9415 free energy = -0.142862583842E+04 energy without entropy= -0.142867445240E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 3) --------------------------------------- eigenvalue-minimisations : 1052 total energy-change (2. order) : 0.1538365E-04 (-0.8192364E-05) number of electron 692.0000081 magnetization augmentation part 29.4972950 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4201 0.9997 1.8405 free energy = -0.142862582304E+04 energy without entropy= -0.142867444289E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 4) 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12.21743 -0.005737 0.000241 0.003442 10.57455 1.49423 12.61640 -0.006272 0.004241 -0.000918 10.20953 1.94039 0.41492 -0.001325 0.002614 -0.002301 11.18106 2.40779 1.30165 -0.000924 -0.001200 0.001266 12.52645 2.37479 0.92672 -0.001013 -0.001092 -0.006519 12.89928 1.90371 13.14127 -0.002549 0.003109 -0.000149 9.78580 3.40289 3.06214 -0.004753 0.005223 0.003285 8.83890 4.05067 2.26157 -0.006867 0.006998 0.000181 7.77453 4.73615 2.85486 -0.007151 0.001219 -0.003828 7.64486 4.78039 4.24185 0.001913 0.007115 -0.002752 8.58735 4.11468 5.03904 -0.002952 -0.003064 -0.000758 9.64543 3.42569 4.45813 -0.003543 0.005679 0.004832 5.41115 5.40988 5.41119 0.013935 0.020626 0.002327 5.13607 6.55383 6.35803 -0.005155 -0.008906 -0.003060 6.24512 7.40828 6.34467 -0.006221 0.003604 0.011234 7.18876 6.91705 5.31545 -0.012119 -0.000431 0.009905 6.38962 8.49071 7.21043 0.014104 -0.000268 -0.017665 5.32095 8.70190 8.07062 0.000787 0.005859 -0.002046 4.16670 7.91733 8.03358 0.001184 -0.000856 -0.009344 4.04351 6.81049 7.18849 -0.010145 0.000839 0.006695 3.16426 8.54661 8.94291 -0.000570 0.007173 -0.000833 5.12362 9.80501 9.04317 -0.006748 0.005592 0.000863 3.06310 10.84434 10.01451 -0.015103 0.004985 -0.006113 1.69861 11.00218 9.74631 -0.016091 0.006983 -0.005272 1.02920 12.17372 10.09482 -0.002826 -0.007084 -0.010679 1.73191 13.25636 10.63206 0.005854 -0.007046 -0.004069 3.06180 13.05546 11.01979 0.008282 -0.007601 -0.007061 3.71999 11.85665 10.73767 -0.002839 0.004534 -0.005979 1.49229 3.66007 10.05382 -0.003364 -0.005530 -0.004795 0.09315 3.07756 10.20290 0.000562 -0.002633 0.002841 12.56718 3.60934 9.21507 -0.000877 0.005088 -0.006673 12.96334 4.33097 8.13990 -0.001818 0.004452 -0.005781 0.90291 4.55411 7.86391 -0.006436 -0.007069 -0.001646 1.85835 4.20741 8.75634 -0.005849 -0.004332 -0.004706 11.07734 5.90543 7.93007 0.001811 0.011267 -0.002200 10.87068 7.03429 7.01469 -0.000762 0.012853 -0.007630 11.51523 6.74966 5.80193 -0.001294 0.000187 0.006275 12.30188 5.50201 5.98925 0.000076 0.003116 -0.002173 11.38961 7.57863 4.68837 0.007264 -0.006216 -0.012323 10.63233 8.72759 4.90178 0.003877 -0.008085 0.009593 10.10997 9.05893 6.15387 0.007606 -0.004637 0.004754 10.18860 8.21932 7.25377 -0.009674 -0.006132 0.028013 9.33673 10.31157 6.03108 0.000091 -0.006936 -0.000296 10.10146 9.71603 3.92402 -0.008312 0.009030 0.000996 8.61873 11.75235 4.15002 -0.008969 0.000800 -0.004955 7.82201 11.64499 3.00508 -0.006302 -0.005085 -0.011828 7.02818 12.71693 2.59218 0.002828 -0.007187 -0.000550 7.03152 0.36709 3.33702 0.010155 -0.010060 0.012887 7.87267 0.48903 4.44858 0.013812 0.005212 0.016762 8.66515 12.96538 4.85074 0.003112 0.001176 0.004186 5.58285 1.73410 1.94464 0.010382 -0.002593 0.005807 4.39698 2.46705 2.05070 0.005882 -0.007438 -0.003872 3.75640 2.88135 0.88537 -0.000050 -0.001842 -0.000380 4.27930 2.56164 13.09943 0.003608 -0.004802 0.001897 5.46196 1.82700 13.01775 -0.003125 -0.005652 0.005488 6.13272 1.42036 0.69975 0.000961 -0.008909 0.008724 12.06269 6.91923 10.95208 -0.000718 0.002259 -0.000213 3.39731 8.53365 1.83776 -0.003796 0.006843 0.009589 6.18550 2.16273 8.83402 -0.002788 -0.008854 0.003209 8.40709 7.47595 12.35324 0.009401 -0.001456 -0.006219 13.38912 13.08079 4.39471 0.005379 0.005492 -0.002950 12.28217 1.06185 10.90203 0.004630 -0.000952 0.001165 6.72274 5.66226 4.90078 -0.013303 -0.015029 -0.000177 3.76553 9.71697 9.47771 -0.009538 0.007931 0.000655 12.04619 5.06994 7.33689 0.005304 0.003217 -0.000227 9.31353 10.63019 4.66886 -0.003670 -0.004748 -0.011092 3.78369 11.15914 6.71730 0.006225 0.005739 -0.007305 12.18138 4.90202 12.10978 0.012225 0.005786 -0.004788 12.52927 9.02355 10.07490 0.001407 -0.026507 0.018160 3.10118 6.28222 2.44274 -0.004389 0.018764 -0.000256 3.31875 10.53305 0.60476 -0.002971 -0.006137 0.000092 12.25295 11.52630 12.64289 -0.006817 -0.002614 0.007368 7.76400 1.06653 10.18679 0.003304 0.002019 0.009657 4.79606 3.83979 7.97471 0.009503 -0.006498 0.009747 9.76125 5.77955 13.28224 -0.013882 0.004670 -0.015540 6.48712 8.44864 11.39600 -0.002197 0.002475 -0.021119 10.93246 2.78539 2.61396 -0.003612 0.000809 -0.004403 11.95141 11.34782 5.05110 -0.000907 0.003157 0.002081 1.50084 1.27455 4.57612 -0.008835 -0.015675 0.006025 10.35280 13.37993 10.31553 0.004933 -0.006551 0.005765 2.25385 3.73467 11.02474 -0.002146 -0.016013 -0.013620 1.23433 1.01092 10.83453 0.003367 0.008639 -0.002906 4.71198 4.46142 5.12262 -0.010333 -0.003780 0.000850 8.18211 7.47597 4.87159 0.003732 0.005647 0.003178 2.02604 8.14627 9.15736 -0.000366 0.006387 -0.000115 5.93685 10.64422 9.38306 0.002533 0.004062 -0.004240 6.20396 1.44073 3.14693 0.005001 -0.005221 -0.007845 10.52291 5.69681 9.00786 -0.002153 0.005841 0.007418 13.05037 4.93671 5.21174 -0.005682 0.008099 -0.000426 8.78244 10.92937 6.93651 -0.009688 0.006038 0.016117 10.24270 9.73539 2.71625 0.000822 0.004296 0.010282 1.34643 9.95217 11.91923 0.004286 0.011775 -0.003617 1.04664 5.30520 0.46547 0.000557 -0.016838 0.013451 5.22727 10.41181 2.41136 0.004235 -0.000011 -0.004243 5.38182 11.67655 4.54124 0.017288 0.014219 -0.003174 2.21801 9.25958 6.19210 0.001354 0.011420 0.007995 2.07810 7.98449 4.06401 -0.013993 -0.007164 0.011503 6.49742 11.63530 6.70664 0.012581 0.004516 0.004210 7.51917 0.08873 7.70848 0.005041 0.006683 0.012393 3.60788 1.72663 8.49242 -0.009236 0.013578 0.008753 2.58121 13.21746 7.49609 0.010490 0.009750 0.003010 5.37289 6.21462 9.68619 0.000252 0.005957 -0.006431 8.93567 3.32662 11.86081 0.000099 -0.005637 0.001972 10.29238 7.73861 0.77347 -0.001467 -0.015322 0.001618 12.03143 9.47926 0.84752 -0.009472 -0.005685 0.004499 10.14160 11.53263 11.04577 -0.005068 0.004886 -0.011817 8.40457 9.78597 10.93620 0.004856 -0.012625 -0.010184 1.24673 11.90484 0.10390 0.002065 -0.008178 -0.002807 1.81017 12.59869 2.42167 0.003809 0.000225 -0.002506 11.07697 13.13289 3.24847 0.001216 0.003968 -0.000614 10.51553 12.33950 0.97755 0.001271 0.000691 0.001763 1.47283 1.84210 7.60521 0.004034 0.003647 -0.000902 10.92857 12.28795 7.70983 -0.005351 -0.005842 0.003049 9.80754 1.12077 11.94023 0.000763 -0.000044 -0.000197 9.16164 1.90136 0.71136 0.000321 -0.001102 -0.004997 13.28569 2.69466 1.64222 -0.001883 -0.000650 0.003095 0.48671 1.86575 12.88588 -0.002324 -0.000412 0.002150 8.96970 4.08769 1.18326 -0.010968 0.003438 0.000214 7.05858 5.27061 2.22890 -0.004614 0.009783 0.001924 8.49807 4.16052 6.12696 0.001439 0.002348 -0.002649 10.39337 2.91980 5.07046 0.002003 -0.002272 0.002147 7.26335 9.14184 7.21567 0.001324 0.008200 0.004936 3.14902 6.19169 7.17228 -0.007957 -0.001609 0.002137 1.12196 10.20124 9.29129 -0.011180 -0.009990 -0.006164 13.43021 12.19654 9.93431 0.003734 -0.004212 -0.008246 3.59208 0.31878 11.53517 0.005410 0.000406 -0.001803 4.75972 11.74009 11.03248 -0.010486 -0.004585 -0.008875 13.23053 3.37820 11.21213 -0.000188 -0.004401 -0.004771 11.51050 3.44444 9.42141 -0.004208 -0.003790 -0.001294 1.17744 5.03395 6.92436 -0.001153 0.004384 -0.008625 2.91044 4.42484 8.57883 0.013123 -0.003775 -0.011240 11.82395 7.32828 3.71961 -0.006981 0.005375 0.003046 9.73889 8.46398 8.21671 -0.001046 0.002048 -0.005094 7.79765 10.70842 2.44945 0.001020 -0.020988 -0.003423 6.37320 12.60210 1.72933 0.011498 -0.009454 0.005401 7.85987 1.42628 5.00140 0.011487 0.000639 0.008252 9.29532 13.06341 5.73257 -0.000028 -0.008962 0.003318 4.00789 2.71645 3.03874 0.008503 -0.001896 0.011810 2.83799 3.46537 0.96201 0.000944 0.009086 0.012614 5.88009 1.55000 12.04990 -0.000444 -0.001232 -0.003913 7.06856 0.86893 0.62236 0.005525 -0.009727 -0.005761 11.27865 6.66670 10.34216 -0.002879 -0.007084 -0.002340 3.76075 2.88866 12.19987 -0.003264 -0.003210 0.011147 ----------------------------------------------------------------------------------- total drift: -0.032262 -0.043953 0.038989 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6258208735 eV energy without entropy= -1428.6745102586 energy(sigma->0) = -1428.64205067 d Force = 0.7585043E-03[ 0.389E-03, 0.113E-02] d Energy = 0.7774976E-03-0.190E-04 d Force = 0.1197792E+00[ 0.118E+00, 0.121E+00] d Ewald = 0.1197787E+00 0.575E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000777 1 .order -0.000759 -0.001128 -0.000389 (g-gl).g = 0.294E-02 g.g = 0.311E-02 gl.gl = 0.631E-02 g(Force) = 0.311E-02 g(Stress)= 0.000E+00 ortho = 0.502E-03 gamma = 0.46545 trial = 0.33800 opt step = 0.51548 (harmonic = 0.51548) maximal distance =0.00155975 next E = -1428.625904 (d E = -0.00086) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 1) --------------------------------------- eigenvalue-minimisations : 900 total energy-change (2. order) :-0.6625142E-04 (-0.3207711E-02) number of electron 692.0000082 magnetization augmentation part 29.4969571 magnetization free energy = -0.142862588929E+04 energy without entropy= -0.142867465256E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 2) --------------------------------------- eigenvalue-minimisations : 1052 total energy-change (2. order) :-0.6177893E-04 (-0.7820641E-04) number of electron 692.0000082 magnetization augmentation part 29.4969759 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9514 0.9514 free energy = -0.142862595107E+04 energy without entropy= -0.142867478432E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 3) --------------------------------------- eigenvalue-minimisations : 676 total energy-change (2. order) : 0.4533853E-05 (-0.2020178E-05) number of electron 692.0000082 magnetization augmentation part 29.4969759 magnetization free energy = -0.142862594654E+04 energy without entropy= -0.142867479140E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1557 2 -55.2393 3 -55.2582 4 -57.1755 5 -55.1019 6 -55.3063 7 -55.3234 8 -55.2057 9 -57.2482 10 -57.2657 11 -55.3609 12 -54.4421 13 -54.3228 14 -55.8784 15 -54.3817 16 -54.4932 17 -55.6964 18 -54.2731 19 -54.3764 20 -55.4272 21 -54.4256 22 -54.2646 23 -57.4386 24 -55.5487 25 -55.5466 26 -57.4843 27 -55.4460 28 -55.5533 29 -55.5207 30 -55.3679 31 -57.4160 32 -57.4623 33 -55.3402 34 -54.1371 35 -54.0873 36 -55.4450 37 -53.8994 38 -54.1610 39 -55.5896 40 -54.1563 41 -54.3222 42 -55.2694 43 -54.2820 44 -54.1413 45 -57.3175 46 -55.3467 47 -55.4271 48 -57.3118 49 -55.2958 50 -55.4967 51 -55.2695 52 -55.2140 53 -56.9586 54 -57.5140 55 -55.3914 56 -54.2223 57 -54.3097 58 -55.7185 59 -54.1966 60 -54.2924 61 -55.9940 62 -54.3995 63 -54.5751 64 -55.4215 65 -54.6803 66 -54.5226 67 -57.2360 68 -55.4103 69 -55.4094 70 -57.2971 71 -55.2493 72 -55.3544 73 -55.4035 74 -55.3319 75 -57.3453 76 -57.1901 77 -55.3347 78 -54.1913 79 -54.2448 80 -55.7721 81 -54.1566 82 -54.2123 83 -56.4682 84 -55.0558 85 -55.0491 86 -56.0634 87 -55.1960 88 -54.6349 89 -57.8821 90 -55.6146 91 -55.6213 92 -57.7329 93 -55.4283 94 -55.4577 95 -55.4374 96 -55.4139 97 -57.3604 98 -57.3105 99 -55.4706 100 -54.5591 101 -54.4481 102 -55.8771 103 -54.3288 104 -54.5395 105 -55.4774 106 -53.8072 107 -53.8650 108 -53.6672 109 -53.9936 110 -54.0592 111 -70.2807 112 -70.6216 113 -70.9169 114 -70.8803 115 -70.6971 116 -70.5788 117 -70.6045 118 -70.7074 119 -71.1973 120 -70.8057 121 -77.2649 122 -75.8471 123 -75.8182 124 -75.9483 125 -76.0027 126 -76.8692 127 -76.1079 128 -76.2003 129 -76.1513 130 -76.1624 131 -77.3130 132 -76.0937 133 -75.9465 134 -75.5394 135 -75.7722 136 -77.1947 137 -75.8686 138 -76.0285 139 -76.0284 140 -75.8946 141 -77.1391 142 -76.6971 143 -76.4523 144 -76.0709 145 -75.9974 146 -37.9649 147 -38.1150 148 -37.6275 149 -37.6407 150 -37.7605 151 -37.7723 152 -37.4869 153 -37.5161 154 -37.7572 155 -37.6556 156 -38.4101 157 -38.2191 158 -37.2926 159 -37.4205 160 -36.9701 161 -37.2865 162 -37.3449 163 -37.4328 164 -37.5861 165 -37.4496 166 -38.2969 167 -38.1282 168 -37.2564 169 -37.7281 170 -37.4222 171 -37.4480 172 -37.6298 173 -37.7300 174 -38.0377 175 -37.8736 176 -38.1841 177 -38.2744 178 -37.2847 179 -37.6862 180 -37.3846 181 -37.2129 182 -37.8834 183 -38.1202 184 -38.1949 185 -37.7586 186 -38.3303 187 -38.3638 188 -37.7125 189 -37.7539 190 -37.6076 191 -37.8230 192 -36.9038 193 -37.0558 194 -37.3507 195 -37.5885 196 -39.8632 197 -36.8293 E-fermi : -0.4077 XC(G=0): -7.3491 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9875 2.00000 2 -22.6472 2.00000 3 -22.6415 2.00000 4 -22.6238 2.00000 5 -22.6231 2.00000 6 -22.5735 2.00000 7 -22.5507 2.00000 8 -22.5330 2.00000 9 -22.4674 2.00000 10 -22.4413 2.00000 11 -22.4060 2.00000 12 -22.3927 2.00000 13 -22.3564 2.00000 14 -22.2812 2.00000 15 -22.2218 2.00000 16 -22.1086 2.00000 17 -22.0884 2.00000 18 -21.9847 2.00000 19 -21.9286 2.00000 20 -21.8921 2.00000 21 -21.8912 2.00000 22 -21.8769 2.00000 23 -21.7982 2.00000 24 -21.7361 2.00000 25 -21.5049 2.00000 26 -20.2654 2.00000 27 -19.9366 2.00000 28 -19.8758 2.00000 29 -19.8632 2.00000 30 -19.7724 2.00000 31 -19.7348 2.00000 32 -19.7267 2.00000 33 -19.6924 2.00000 34 -19.6465 2.00000 35 -19.3861 2.00000 36 -18.1561 2.00000 37 -18.0937 2.00000 38 -17.9763 2.00000 39 -17.9310 2.00000 40 -17.7518 2.00000 41 -17.2785 2.00000 42 -17.1314 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-0.008423 -0.008656 0.001681 9.80749 1.12075 11.94025 0.000801 0.000039 -0.000512 9.16155 1.90135 0.71129 0.002046 -0.000992 -0.005410 13.28563 2.69461 1.64220 -0.001384 -0.000468 0.003351 0.48669 1.86572 12.88590 -0.003336 -0.000600 0.001702 8.96950 4.08773 1.18316 -0.011127 0.003332 0.004493 7.05850 5.27075 2.22883 -0.002928 0.008730 0.004131 8.49807 4.16055 6.12701 0.001110 0.002753 -0.004708 10.39325 2.91986 5.07046 0.002280 -0.002338 0.002532 7.26344 9.14175 7.21549 0.000663 0.009528 0.006486 3.14879 6.19187 7.17252 -0.006153 -0.002007 0.000926 1.12166 10.20124 9.29127 -0.011633 -0.010804 -0.006811 13.43014 12.19647 9.93409 0.002791 -0.002914 -0.007819 3.59219 0.31842 11.53501 0.006369 0.004559 -0.000060 4.75978 11.74003 11.03242 -0.014789 -0.004725 -0.010527 13.23058 3.37791 11.21187 -0.001132 -0.002329 -0.001852 11.51045 3.44439 9.42140 -0.003522 -0.003296 -0.002096 1.17736 5.03395 6.92430 -0.000863 0.003865 -0.007839 2.91029 4.42469 8.57870 0.018824 -0.002959 -0.012113 11.82382 7.32843 3.71942 -0.008469 0.005432 0.009045 9.73886 8.46389 8.21687 -0.000718 0.002055 -0.006803 7.79751 10.70829 2.44933 0.000891 -0.019242 -0.002541 6.37337 12.60194 1.72937 0.009105 -0.007458 0.003960 7.86020 1.42591 5.00143 0.010686 0.007373 0.011327 9.29544 13.06324 5.73282 -0.001425 -0.009027 0.001341 4.00814 2.71637 3.03889 0.006121 -0.000762 0.013976 2.83825 3.46542 0.96225 -0.002408 0.010954 0.011826 5.88002 1.55003 12.04986 0.000239 -0.002046 -0.005197 7.06863 0.86879 0.62224 0.005633 -0.010145 -0.005848 11.27891 6.66670 10.34230 -0.009960 -0.009075 -0.007524 3.76070 2.88855 12.20003 -0.004604 -0.002024 0.007964 ----------------------------------------------------------------------------------- total drift: -0.028672 -0.040392 0.032014 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6259465378 eV energy without entropy= -1428.6747914035 energy(sigma->0) = -1428.64222816 d Force = 0.1187346E-03[ 0.334E-04, 0.204E-03] d Energy = 0.1256643E-03-0.693E-05 d Force = 0.6162136E-01[ 0.612E-01, 0.621E-01] d Ewald = 0.6162147E-01-0.104E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 1) --------------------------------------- eigenvalue-minimisations : 900 total energy-change (2. order) :-0.4330914E-03 (-0.1157363E-01) number of electron 692.0000081 magnetization augmentation part 29.4969765 magnetization free energy = -0.142862638416E+04 energy without entropy= -0.142867536456E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 2) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) :-0.2102789E-03 (-0.2604941E-03) number of electron 692.0000081 magnetization augmentation part 29.4969492 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9523 0.9523 free energy = -0.142862659444E+04 energy without entropy= -0.142867559857E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 3) --------------------------------------- eigenvalue-minimisations : 1052 total energy-change (2. order) : 0.1375447E-04 (-0.7612535E-05) number of electron 692.0000081 magnetization augmentation part 29.4968360 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4430 0.9958 1.8901 free energy = -0.142862658069E+04 energy without entropy= -0.142867561514E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 4) --------------------------------------- eigenvalue-minimisations : 676 total energy-change (2. order) : 0.2602566E-05 (-0.2534540E-05) number of electron 692.0000081 magnetization augmentation part 29.4968360 magnetization free energy = -0.142862657808E+04 energy without entropy= -0.142867565951E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1549 2 -55.2389 3 -55.2574 4 -57.1753 5 -55.1015 6 -55.3058 7 -55.3230 8 -55.2055 9 -57.2481 10 -57.2650 11 -55.3586 12 -54.4405 13 -54.3215 14 -55.8770 15 -54.3806 16 -54.4920 17 -55.6959 18 -54.2724 19 -54.3761 20 -55.4267 21 -54.4248 22 -54.2637 23 -57.4380 24 -55.5484 25 -55.5459 26 -57.4843 27 -55.4454 28 -55.5530 29 -55.5198 30 -55.3671 31 -57.4166 32 -57.4618 33 -55.3406 34 -54.1376 35 -54.0877 36 -55.4461 37 -53.8999 38 -54.1615 39 -55.5906 40 -54.1570 41 -54.3226 42 -55.2697 43 -54.2822 44 -54.1417 45 -57.3176 46 -55.3468 47 -55.4270 48 -57.3123 49 -55.2961 50 -55.4972 51 -55.2697 52 -55.2141 53 -56.9592 54 -57.5129 55 -55.3915 56 -54.2222 57 -54.3097 58 -55.7192 59 -54.1969 60 -54.2925 61 -55.9952 62 -54.4006 63 -54.5760 64 -55.4229 65 -54.6811 66 -54.5237 67 -57.2354 68 -55.4113 69 -55.4100 70 -57.2978 71 -55.2495 72 -55.3548 73 -55.4038 74 -55.3324 75 -57.3443 76 -57.1895 77 -55.3327 78 -54.1893 79 -54.2428 80 -55.7700 81 -54.1548 82 -54.2106 83 -56.4682 84 -55.0548 85 -55.0491 86 -56.0633 87 -55.1963 88 -54.6348 89 -57.8818 90 -55.6143 91 -55.6212 92 -57.7329 93 -55.4285 94 -55.4578 95 -55.4377 96 -55.4136 97 -57.3608 98 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-37.8736 176 -38.1847 177 -38.2738 178 -37.2813 179 -37.6865 180 -37.3829 181 -37.2126 182 -37.8855 183 -38.1194 184 -38.1935 185 -37.7577 186 -38.3342 187 -38.3700 188 -37.7116 189 -37.7575 190 -37.6120 191 -37.8243 192 -36.9015 193 -37.0559 194 -37.3494 195 -37.5869 196 -39.8636 197 -36.8300 E-fermi : -0.4080 XC(G=0): -7.3491 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9865 2.00000 2 -22.6427 2.00000 3 -22.6399 2.00000 4 -22.6248 2.00000 5 -22.6241 2.00000 6 -22.5754 2.00000 7 -22.5511 2.00000 8 -22.5323 2.00000 9 -22.4684 2.00000 10 -22.4425 2.00000 11 -22.4012 2.00000 12 -22.3950 2.00000 13 -22.3542 2.00000 14 -22.2841 2.00000 15 -22.2256 2.00000 16 -22.1098 2.00000 17 -22.0910 2.00000 18 -21.9834 2.00000 19 -21.9348 2.00000 20 -21.8963 2.00000 21 -21.8894 2.00000 22 -21.8666 2.00000 23 -21.7988 2.00000 24 -21.7431 2.00000 25 -21.5069 2.00000 26 -20.2654 2.00000 27 -19.9363 2.00000 28 -19.8757 2.00000 29 -19.8629 2.00000 30 -19.7726 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occupancy for first ion, spin component: 1 9.117 -4.353 -0.451 -0.031 -0.312 -0.105 -0.003 -0.070 -4.353 2.230 0.285 0.052 0.239 0.067 0.003 0.045 -0.451 0.285 1.887 -0.199 0.246 0.204 -0.039 0.035 -0.031 0.052 -0.199 1.397 0.209 -0.039 0.118 0.027 -0.312 0.239 0.246 0.209 1.527 0.034 0.027 0.130 -0.105 0.067 0.204 -0.039 0.034 0.026 -0.006 0.006 -0.003 0.003 -0.039 0.118 0.027 -0.006 0.011 0.003 -0.070 0.045 0.035 0.027 0.130 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3806.27252 134.84072 -2971.74004 -195.94904 2262.31191 1106.98075 Hartree 6009.56859 9677.08686 6530.04145 -319.12879 1156.71853 203.49103 E(xc) -2772.14779 -2773.81848 -2771.77719 0.99129 5.79324 4.85709 Local -10835.53590-18531.94904-12247.84271 541.92389 -3348.13720 -1231.85799 n-local -1259.53473 -1258.11517 -1257.45830 -8.20518 0.08002 -5.07080 augment 137.12267 139.38245 140.85767 -0.36134 2.28327 0.26560 Kinetic 11609.44405 11697.22693 11661.53040 -16.98015 -81.02946 -74.99972 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -21.5412515 -19.5313564 -20.5743398 2.2906885 -1.9797005 3.6659475 in kB -14.0488627 -12.7380409 -13.4182582 1.4939507 -1.2911293 2.3908729 external PRESSURE = -13.4017206 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 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----------------------------------------------------------------------------------------------- 0.857E+01 0.440E+01 0.603E+02 -.266E-13 0.398E-12 -.231E-12 -.859E+01 -.443E+01 -.603E+02 -.623E-02 0.793E-02 -.217E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.60401 6.02510 11.86649 0.015874 0.001906 0.007885 0.29793 6.72548 12.46593 0.016312 0.003255 0.014797 0.38296 8.00113 11.88937 0.012252 -0.004065 0.013108 12.77332 8.11670 10.85846 0.016366 -0.016485 0.021734 1.30619 8.94460 12.32620 -0.006968 -0.006778 -0.003168 2.11994 8.52913 13.37383 -0.007631 -0.010829 -0.003028 2.04733 7.24517 0.46279 -0.002188 0.003522 -0.001944 1.14060 6.29212 0.01394 -0.000059 0.001421 0.002071 2.89902 7.21395 1.68018 -0.004640 0.026993 -0.008390 3.01357 9.35968 0.74465 0.001939 -0.005349 0.010320 3.66057 9.11340 3.11142 -0.007090 0.002933 0.010084 4.59200 10.14018 3.25110 0.000406 0.011045 0.017276 4.67526 10.85513 4.44761 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13.23065 3.37741 11.21141 -0.002736 0.001081 0.003520 11.51033 3.44425 9.42134 -0.001553 -0.001964 -0.003593 1.17722 5.03400 6.92408 -0.001731 0.000642 -0.002569 2.91033 4.42441 8.57830 0.013503 -0.004297 -0.011169 11.82347 7.32876 3.71926 -0.003764 0.001419 0.002266 9.73880 8.46379 8.21700 -0.007923 0.005001 0.008357 7.79731 10.70777 2.44911 0.001417 -0.011591 0.001737 6.37380 12.60157 1.72950 0.002864 -0.004719 -0.001859 7.86089 1.42544 5.00166 0.009548 0.016901 0.015866 9.29562 13.06281 5.73323 -0.000591 -0.009968 0.001016 4.00864 2.71624 3.03933 0.007048 -0.001841 0.006600 2.83863 3.46567 0.96283 -0.002158 0.009837 0.009669 5.87992 1.55005 12.04971 -0.000542 -0.002371 -0.001298 7.06883 0.86840 0.62196 0.001215 -0.008005 -0.004486 11.27918 6.66655 10.34242 -0.015821 -0.010448 -0.012049 3.76053 2.88833 12.20042 -0.004982 -0.000907 0.003644 ----------------------------------------------------------------------------------- total drift: -0.032109 -0.026756 0.046294 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6265780849 eV energy without entropy= -1428.6756595052 energy(sigma->0) = -1428.64293856 d Force = 0.6191090E-03[ 0.332E-03, 0.906E-03] d Energy = 0.6315471E-03-0.124E-04 d Force =-0.5577122E+00[-0.559E+00,-0.557E+00] d Ewald =-0.5577114E+00-0.743E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000632 1 .order -0.000619 -0.000906 -0.000332 (g-gl).g = 0.275E-02 g.g = 0.266E-02 gl.gl = 0.311E-02 g(Force) = 0.266E-02 g(Stress)= 0.000E+00 ortho = 0.188E-03 gamma = 0.88495 trial = 0.32099 opt step = 0.50659 (harmonic = 0.50659) maximal distance =0.00136318 next E = -1428.626662 (d E = -0.00072) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.3821864E-04 (-0.3888347E-02) number of electron 692.0000081 magnetization augmentation part 29.4970675 magnetization free energy = -0.142862661891E+04 energy without entropy= -0.142867578367E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 2) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) :-0.7237551E-04 (-0.8864608E-04) number of electron 692.0000081 magnetization augmentation part 29.4969663 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9517 0.9517 free energy = -0.142862669128E+04 energy without entropy= -0.142867587484E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 3) --------------------------------------- eigenvalue-minimisations : 711 total energy-change (2. order) : 0.4674315E-05 (-0.2263518E-05) number of electron 692.0000081 magnetization augmentation part 29.4969663 magnetization free energy = -0.142862668661E+04 energy without entropy= -0.142867588980E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2376 3 -55.2558 4 -57.1760 5 -55.1002 6 -55.3042 7 -55.3213 8 -55.2045 9 -57.2482 10 -57.2652 11 -55.3577 12 -54.4400 13 -54.3209 14 -55.8760 15 -54.3798 16 -54.4912 17 -55.6956 18 -54.2720 19 -54.3760 20 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----------------------------------------------------------------------------------------------- 0.857E+01 0.442E+01 0.603E+02 -.229E-12 0.338E-12 0.504E-12 -.861E+01 -.446E+01 -.603E+02 0.112E-01 0.128E-01 0.155E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.60401 6.02494 11.86647 0.021694 0.012406 0.007359 0.29781 6.72526 12.46602 0.023366 0.013699 0.014953 0.38291 8.00113 11.88936 0.012465 -0.011156 0.016759 12.77325 8.11675 10.85833 0.023827 -0.036777 0.041667 1.30618 8.94458 12.32613 -0.002871 -0.002573 -0.000127 2.12014 8.52932 13.37390 -0.013518 -0.022193 -0.004211 2.04743 7.24511 0.46292 0.001614 0.011697 -0.000711 1.14071 6.29205 0.01411 -0.004308 -0.002789 0.001284 2.89919 7.21394 1.68068 -0.013905 0.043606 -0.028293 3.01369 9.35991 0.74474 -0.004491 -0.019733 0.011061 3.66054 9.11363 3.11163 -0.008837 -0.000808 0.005194 4.59205 10.14023 3.25102 -0.000070 0.013526 0.023109 4.67533 10.85522 4.44758 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6.34518 -0.005523 -0.008676 -0.002326 7.18873 6.91715 5.31592 0.015301 0.012672 -0.002267 6.38982 8.49105 7.21015 -0.003815 0.003085 -0.001250 5.32072 8.70248 8.07034 0.000455 -0.006099 -0.013348 4.16623 7.91771 8.03321 0.003346 0.005911 -0.003012 4.04305 6.81055 7.18877 -0.004726 -0.003198 -0.001987 3.16350 8.54715 8.94273 0.004139 0.005362 -0.003600 5.12342 9.80540 9.04261 -0.003675 0.010827 0.001995 3.06225 10.84449 10.01372 -0.010933 0.004421 -0.004940 1.69750 11.00233 9.74568 0.003076 -0.017387 -0.013590 1.02869 12.17369 10.09394 0.000406 0.006368 -0.003635 1.73203 13.25592 10.63117 0.002688 0.008580 -0.000061 3.06200 13.05488 11.01882 -0.002730 0.007207 -0.001705 3.71985 11.85651 10.73691 -0.001959 -0.015583 -0.013476 1.49226 3.65952 10.05300 -0.013332 -0.023137 -0.003230 0.09302 3.07642 10.20231 0.002328 0.026902 -0.014403 12.56697 3.60923 9.21443 -0.004723 -0.003595 0.003179 12.96310 4.33116 8.13949 -0.000036 0.001960 0.003475 0.90276 4.55372 7.86372 -0.006823 0.002651 -0.020232 1.85823 4.20669 8.75574 0.000551 0.001295 -0.008319 11.07726 5.90677 7.93029 0.007904 -0.012059 0.011637 10.87043 7.03511 7.01477 0.005241 -0.004556 0.005015 11.51510 6.75017 5.80228 -0.000466 0.008318 -0.011167 12.30174 5.50307 5.98920 -0.006852 -0.000646 0.013463 11.38970 7.57856 4.68816 -0.005063 0.004034 0.005324 10.63228 8.72740 4.90208 0.004952 -0.006233 0.005697 10.11007 9.05856 6.15438 0.000365 -0.000293 0.007317 10.18803 8.21910 7.25483 0.000173 0.012459 -0.015237 9.33676 10.31099 6.03165 -0.015395 0.012796 0.017330 10.10143 9.71612 3.92406 -0.007119 0.001932 0.022349 8.61855 11.75206 4.15011 -0.010615 -0.003743 -0.006267 7.82160 11.64457 3.00462 0.018163 -0.021338 0.011509 7.02840 12.71674 2.59223 0.011815 -0.016014 0.007422 7.03242 0.36607 3.33784 -0.005918 0.019226 0.001888 7.87378 0.48852 4.44935 -0.002723 -0.000787 -0.002556 8.66563 12.96503 4.85149 0.008494 -0.023457 -0.002419 5.58332 1.73343 1.94524 0.004710 -0.006113 -0.020068 4.39716 2.46652 2.05097 0.015874 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0.60414 0.007598 0.010197 0.005893 12.25237 11.52547 12.64322 0.005304 0.006060 -0.004422 7.76481 1.06759 10.18863 -0.006068 0.004657 0.000218 4.79582 3.83908 7.97449 -0.007827 0.006110 -0.004490 9.76149 5.78050 13.28225 0.019057 -0.016815 0.007642 6.48666 8.44761 11.39366 0.019638 -0.013630 -0.012638 10.93202 2.78564 2.61362 -0.005951 0.003471 0.005770 11.95114 11.34781 5.05134 0.001540 0.004334 -0.001203 1.50120 1.27401 4.57576 0.023378 0.012139 -0.012744 10.35322 13.37932 10.31655 0.002715 -0.006727 0.003671 2.25380 3.73291 11.02370 0.009407 -0.011719 -0.002846 1.23528 1.01097 10.83403 -0.016951 0.011486 -0.012798 4.71092 4.46208 5.12317 0.025938 0.039177 0.011342 8.18253 7.47600 4.87155 -0.028436 -0.010223 0.018311 2.02509 8.14739 9.15805 0.009845 0.004905 -0.006223 5.93737 10.64422 9.38228 -0.009759 -0.000187 -0.003550 6.20452 1.44001 3.14696 0.017099 -0.012256 0.011135 10.52273 5.69782 9.00820 0.004201 0.011160 -0.007379 13.04940 4.93797 5.21102 0.003754 0.000019 -0.006839 8.78229 10.92863 6.93784 0.006664 -0.011675 -0.015555 10.24288 9.73585 2.71646 0.001921 0.003800 0.001555 1.34623 9.95243 11.91872 0.004601 0.001606 0.000175 1.04724 5.30461 0.46676 0.001141 -0.002381 0.005708 5.22738 10.41159 2.41112 0.007354 0.000536 -0.010259 5.38288 11.67703 4.54067 0.006523 0.002627 -0.003668 2.21808 9.26072 6.19319 0.010208 0.013292 -0.005208 2.07766 7.98497 4.06556 -0.010634 -0.005782 0.005690 6.49862 11.63674 6.70754 0.010653 -0.002423 0.000146 7.51990 0.08921 7.70960 -0.007153 0.007239 0.012472 3.60673 1.72695 8.49268 -0.001222 0.010271 0.008144 2.58162 13.21839 7.49645 0.000294 0.006270 0.000496 5.37263 6.21412 9.68488 -0.000350 0.009520 -0.005777 8.93616 3.32726 11.86186 0.004346 -0.012763 0.003378 10.29272 7.73775 0.77360 -0.001395 -0.005295 -0.006172 12.03071 9.47891 0.84788 -0.004788 -0.002271 0.005785 10.14087 11.53190 11.04524 -0.001051 0.009811 -0.012179 8.40445 9.78469 10.93491 0.015310 -0.012538 -0.001021 1.24673 11.90419 0.10389 -0.001916 -0.007087 0.003334 1.81037 12.59868 2.42129 -0.000321 -0.000005 0.000081 11.07704 13.13319 3.24840 -0.000458 0.003274 -0.001823 10.51547 12.33961 0.97768 0.001659 -0.001340 0.000250 1.47329 1.84237 7.60465 -0.003068 -0.002281 -0.001982 10.92852 12.28793 7.71042 -0.005563 -0.006118 -0.001261 9.80737 1.12072 11.94029 -0.002115 -0.000399 -0.002890 9.16137 1.90130 0.71098 0.001412 -0.000424 -0.004321 13.28546 2.69448 1.64223 -0.004370 -0.001758 -0.000687 0.48658 1.86565 12.88601 -0.004452 -0.000729 0.000387 8.96873 4.08792 1.18302 -0.010260 0.002802 0.008085 7.05822 5.27131 2.22876 -0.001777 0.006971 0.006386 8.49809 4.16069 6.12705 -0.000333 0.002936 -0.004361 10.39302 2.91996 5.07051 -0.001373 0.000481 -0.000012 7.26368 9.14178 7.21520 0.003177 0.011550 0.005717 3.14804 6.19225 7.17314 -0.002318 -0.001346 -0.000444 1.12061 10.20098 9.29104 -0.005351 -0.002557 -0.003045 13.43002 12.19623 9.93334 -0.006679 0.000451 -0.007862 3.59264 0.31762 11.53460 0.002982 0.004892 -0.002015 4.75957 11.73975 11.03200 -0.013296 -0.006535 -0.011554 13.23069 3.37712 11.21115 -0.003622 0.002948 0.006443 11.51026 3.44418 9.42131 -0.000305 -0.001143 -0.004455 1.17713 5.03403 6.92395 -0.002255 -0.001263 0.000531 2.91036 4.42424 8.57807 0.010225 -0.005227 -0.010619 11.82327 7.32895 3.71917 -0.001102 -0.000838 -0.001628 9.73876 8.46373 8.21708 -0.011966 0.006563 0.016900 7.79720 10.70748 2.44898 0.001582 -0.007118 0.004255 6.37404 12.60135 1.72957 -0.000655 -0.003096 -0.005101 7.86129 1.42517 5.00179 0.009034 0.022201 0.018516 9.29572 13.06257 5.73348 -0.000273 -0.010480 0.000847 4.00894 2.71616 3.03959 0.007639 -0.002490 0.002381 2.83885 3.46582 0.96316 -0.001985 0.009309 0.008558 5.87986 1.55006 12.04962 -0.001105 -0.002564 0.001030 7.06895 0.86817 0.62180 -0.001608 -0.006777 -0.003598 11.27934 6.66646 10.34249 -0.018940 -0.011169 -0.014377 3.76044 2.88820 12.20064 -0.005175 -0.000366 0.001464 ----------------------------------------------------------------------------------- total drift: -0.029083 -0.029244 0.038258 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6266866073 eV energy without entropy= -1428.6758897987 energy(sigma->0) = -1428.64308767 d Force = 0.1039587E-03[ 0.159E-04, 0.192E-03] d Energy = 0.1085224E-03-0.456E-05 d Force =-0.3235114E+00[-0.324E+00,-0.323E+00] d Ewald =-0.3235115E+00 0.110E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.4093087E-03 (-0.8012979E-02) number of electron 692.0000082 magnetization augmentation part 29.4967383 magnetization free energy = -0.142862710059E+04 energy without entropy= -0.142867632905E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 2) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) :-0.1413965E-03 (-0.1736201E-03) number of electron 692.0000082 magnetization augmentation part 29.4963182 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9656 0.9656 free energy = -0.142862724199E+04 energy without entropy= -0.142867646663E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 3) --------------------------------------- eigenvalue-minimisations : 919 total energy-change (2. order) : 0.7235918E-05 (-0.4442554E-05) number of electron 692.0000082 magnetization augmentation part 29.4963182 magnetization free energy = -0.142862723475E+04 energy without entropy= -0.142867646891E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1545 2 -55.2379 3 -55.2561 4 -57.1745 5 -55.1005 6 -55.3043 7 -55.3216 8 -55.2051 9 -57.2476 10 -57.2654 11 -55.3584 12 -54.4407 13 -54.3217 14 -55.8757 15 -54.3802 16 -54.4919 17 -55.6950 18 -54.2712 19 -54.3755 20 -55.4256 21 -54.4245 22 -54.2621 23 -57.4378 24 -55.5481 25 -55.5455 26 -57.4831 27 -55.4455 28 -55.5528 29 -55.5195 30 -55.3674 31 -57.4156 32 -57.4620 33 -55.3407 34 -54.1384 35 -54.0882 36 -55.4471 37 -53.9009 38 -54.1623 39 -55.5912 40 -54.1573 41 -54.3229 42 -55.2701 43 -54.2826 44 -54.1419 45 -57.3185 46 -55.3467 47 -55.4270 48 -57.3124 49 -55.2964 50 -55.4973 51 -55.2695 52 -55.2144 53 -56.9593 54 -57.5118 55 -55.3916 56 -54.2226 57 -54.3102 58 -55.7196 59 -54.1971 60 -54.2926 61 -55.9958 62 -54.4014 63 -54.5768 64 -55.4235 65 -54.6814 66 -54.5243 67 -57.2342 68 -55.4111 69 -55.4097 70 -57.2976 71 -55.2494 72 -55.3543 73 -55.4033 74 -55.3324 75 -57.3431 76 -57.1889 77 -55.3315 78 -54.1889 79 -54.2426 80 -55.7688 81 -54.1536 82 -54.2091 83 -56.4673 84 -55.0542 85 -55.0495 86 -56.0632 87 -55.1957 88 -54.6347 89 -57.8819 90 -55.6146 91 -55.6214 92 -57.7323 93 -55.4287 94 -55.4579 95 -55.4382 96 -55.4145 97 -57.3617 98 -57.3100 99 -55.4723 100 -54.5616 101 -54.4492 102 -55.8802 103 -54.3311 104 -54.5416 105 -55.4790 106 -53.8082 107 -53.8655 108 -53.6674 109 -53.9941 110 -54.0604 111 -70.2770 112 -70.6200 113 -70.9160 114 -70.8790 115 -70.6966 116 -70.5785 117 -70.6082 118 -70.7058 119 -71.1977 120 -70.8060 121 -77.2609 122 -75.8474 123 -75.8204 124 -75.9498 125 -76.0041 126 -76.8711 127 -76.1075 128 -76.2015 129 -76.1539 130 -76.1622 131 -77.3133 132 -76.0963 133 -75.9494 134 -75.5410 135 -75.7718 136 -77.1885 137 -75.8608 138 -76.0284 139 -76.0258 140 -75.8933 141 -77.1403 142 -76.6973 143 -76.4528 144 -76.0725 145 -75.9967 146 -37.9569 147 -38.1067 148 -37.6262 149 -37.6320 150 -37.7532 151 -37.7670 152 -37.4845 153 -37.5156 154 -37.7565 155 -37.6589 156 -38.4138 157 -38.2246 158 -37.2914 159 -37.4220 160 -36.9704 161 -37.2873 162 -37.3419 163 -37.4327 164 -37.5877 165 -37.4515 166 -38.2964 167 -38.1267 168 -37.2581 169 -37.7297 170 -37.4208 171 -37.4481 172 -37.6318 173 -37.7318 174 -38.0398 175 -37.8734 176 -38.1854 177 -38.2739 178 -37.2801 179 -37.6881 180 -37.3807 181 -37.2134 182 -37.8858 183 -38.1195 184 -38.1928 185 -37.7549 186 -38.3380 187 -38.3760 188 -37.7117 189 -37.7595 190 -37.6142 191 -37.8268 192 -36.8986 193 -37.0545 194 -37.3479 195 -37.5859 196 -39.8624 197 -36.8295 E-fermi : -0.4082 XC(G=0): -7.3492 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9864 2.00000 2 -22.6395 2.00000 3 -22.6365 2.00000 4 -22.6232 2.00000 5 -22.6226 2.00000 6 -22.5749 2.00000 7 -22.5514 2.00000 8 -22.5320 2.00000 9 -22.4681 2.00000 10 -22.4433 2.00000 11 -22.4005 2.00000 12 -22.3945 2.00000 13 -22.3526 2.00000 14 -22.2848 2.00000 15 -22.2259 2.00000 16 -22.1088 2.00000 17 -22.0909 2.00000 18 -21.9827 2.00000 19 -21.9353 2.00000 20 -21.8958 2.00000 21 -21.8879 2.00000 22 -21.8651 2.00000 23 -21.7988 2.00000 24 -21.7437 2.00000 25 -21.5068 2.00000 26 -20.2662 2.00000 27 -19.9363 2.00000 28 -19.8755 2.00000 29 -19.8622 2.00000 30 -19.7727 2.00000 31 -19.7351 2.00000 32 -19.7262 2.00000 33 -19.6921 2.00000 34 -19.6451 2.00000 35 -19.3852 2.00000 36 -18.1579 2.00000 37 -18.0939 2.00000 38 -17.9752 2.00000 39 -17.9305 2.00000 40 -17.7446 2.00000 41 -17.2790 2.00000 42 -17.1317 2.00000 43 -17.1113 2.00000 44 -16.9768 2.00000 45 -16.9030 2.00000 46 -16.8443 2.00000 47 -16.7652 2.00000 48 -16.6908 2.00000 49 -16.5915 2.00000 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8.44713 11.39267 0.014726 -0.001510 -0.011180 10.93180 2.78577 2.61355 -0.004993 0.002708 0.005400 11.95109 11.34790 5.05143 -0.000038 -0.000335 -0.003926 1.50151 1.27386 4.57555 0.007837 -0.001098 -0.003015 10.35341 13.37903 10.31695 0.003704 -0.005265 0.000690 2.25387 3.73214 11.02327 0.008870 -0.011560 -0.002113 1.23543 1.01115 10.83371 -0.015411 0.003858 -0.012505 4.71073 4.46261 5.12345 0.009732 0.014479 0.002710 8.18244 7.47595 4.87171 -0.021598 -0.006373 0.015420 2.02486 8.14783 9.15822 0.012511 0.002756 -0.008448 5.93747 10.64425 9.38197 -0.011076 0.001260 -0.001718 6.20491 1.43961 3.14706 0.011005 -0.003647 0.008831 10.52270 5.69829 9.00827 0.004126 0.008342 -0.004411 13.04908 4.93842 5.21071 0.002018 -0.000344 -0.001573 8.78227 10.92830 6.93819 0.002936 -0.006788 -0.012155 10.24296 9.73606 2.71659 0.001489 0.002487 0.008994 1.34622 9.95258 11.91853 0.003907 -0.005649 0.002587 1.04746 5.30432 0.46729 0.001355 0.005723 0.001387 5.22751 10.41153 2.41091 0.003035 -0.000714 -0.003809 5.38337 11.67727 4.54043 0.001544 -0.001849 -0.002135 2.21821 9.26127 6.19353 0.012891 0.015074 -0.007134 2.07735 7.98504 4.06617 -0.004382 0.000880 0.006026 6.49917 11.63720 6.70785 0.008527 -0.001466 0.000061 7.52009 0.08946 7.71015 -0.007865 0.008390 0.013099 3.60630 1.72720 8.49287 0.001070 0.011011 0.008896 2.58180 13.21879 7.49659 -0.004092 0.004823 -0.000542 5.37255 6.21406 9.68437 -0.000605 0.009944 -0.006042 8.93637 3.32733 11.86225 0.004327 -0.013483 0.003106 10.29282 7.73736 0.77359 -0.002384 -0.003759 -0.007858 12.03039 9.47876 0.84808 -0.003678 -0.001106 0.005546 10.14060 11.53178 11.04490 0.000351 0.007664 -0.009700 8.40459 9.78410 10.93444 0.015154 -0.012502 -0.000552 1.24672 11.90387 0.10391 -0.003563 -0.006662 0.005006 1.81045 12.59867 2.42116 -0.001823 -0.000158 0.000390 11.07707 13.13333 3.24835 -0.001776 0.003087 -0.001850 10.51548 12.33963 0.97774 -0.000540 -0.002179 -0.001160 1.47341 1.84244 7.60444 -0.004466 -0.003584 -0.001613 10.92843 12.28784 7.71062 -0.003113 -0.003809 -0.002256 9.80729 1.12070 11.94029 -0.002950 -0.000306 -0.003482 9.16129 1.90128 0.71079 -0.001028 0.000065 -0.002763 13.28534 2.69440 1.64224 -0.004549 -0.001536 -0.000685 0.48648 1.86561 12.88607 -0.003433 -0.000603 -0.000273 8.96827 4.08803 1.18303 -0.009026 0.002880 0.005370 7.05808 5.27165 2.22879 -0.003290 0.007393 0.005652 8.49810 4.16078 6.12702 -0.001517 0.003117 -0.001714 10.39290 2.92001 5.07053 -0.001704 0.000960 -0.000846 7.26382 9.14190 7.21512 0.001368 0.010130 0.005187 3.14766 6.19242 7.17343 -0.001018 -0.001560 -0.001150 1.12006 10.20083 9.29091 -0.003818 -0.001329 -0.002697 13.42990 12.19612 9.93291 -0.008823 0.002304 -0.007325 3.59288 0.31730 11.53438 0.001438 0.004626 -0.003068 4.75934 11.73956 11.03170 -0.009130 -0.008420 -0.011387 13.23070 3.37677 11.21087 -0.003732 0.004473 0.006927 11.51016 3.44407 9.42123 -0.000384 -0.000630 -0.004607 1.17700 5.03406 6.92380 -0.002395 -0.001117 -0.000583 2.91049 4.42398 8.57767 0.003713 -0.006959 -0.009188 11.82300 7.32919 3.71903 0.001122 -0.002967 -0.004643 9.73859 8.46371 8.21735 -0.013290 0.007170 0.019243 7.79706 10.70702 2.44886 0.002767 -0.003761 0.007057 6.37435 12.60104 1.72962 -0.001862 -0.001601 -0.005462 7.86190 1.42503 5.00214 0.008400 0.020665 0.017138 9.29585 13.06215 5.73380 0.000757 -0.012003 0.000464 4.00939 2.71604 3.03994 0.009481 -0.004041 -0.003179 2.83912 3.46610 0.96368 0.001696 0.006152 0.007325 5.87977 1.55005 12.04952 -0.001846 -0.002913 0.005092 7.06908 0.86781 0.62155 -0.005024 -0.005221 -0.001809 11.27936 6.66624 10.34244 -0.015955 -0.009778 -0.012272 3.76026 2.88803 12.20094 -0.003720 -0.000679 0.001539 ----------------------------------------------------------------------------------- total drift: -0.026054 -0.027357 0.040974 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6272347509 eV energy without entropy= -1428.6764689108 energy(sigma->0) = -1428.64364614 d Force = 0.5417250E-03[ 0.428E-03, 0.656E-03] d Energy = 0.5481436E-03-0.642E-05 d Force =-0.6222869E+00[-0.623E+00,-0.622E+00] d Ewald =-0.6222858E+00-0.105E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000548 1 .order -0.000542 -0.000656 -0.000428 (g-gl).g = 0.314E-02 g.g = 0.313E-02 gl.gl = 0.266E-02 g(Force) = 0.313E-02 g(Stress)= 0.000E+00 ortho = 0.859E-04 gamma = 1.18384 trial = 0.20276 opt step = 0.58330 (harmonic = 0.58330) maximal distance =0.00226215 next E = -1428.627630 (d E = -0.00094) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.6569425E-04 (-0.2822575E-01) number of electron 692.0000082 magnetization augmentation part 29.4960553 magnetization free energy = -0.142862717629E+04 energy without entropy= -0.142867638172E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 2) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) :-0.4950944E-03 (-0.6099175E-03) number of electron 692.0000082 magnetization augmentation part 29.4952670 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9613 0.9613 free energy = -0.142862767139E+04 energy without entropy= -0.142867684020E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 3) --------------------------------------- eigenvalue-minimisations : 1052 total energy-change (2. order) : 0.2502919E-04 (-0.1617748E-04) number of electron 692.0000082 magnetization augmentation part 29.4954581 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4898 0.9982 1.9815 free energy = -0.142862764636E+04 energy without entropy= -0.142867680699E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 4) --------------------------------------- eigenvalue-minimisations : 972 total energy-change (2. order) : 0.2762885E-05 (-0.6761941E-05) number of electron 692.0000082 magnetization augmentation part 29.4954581 magnetization free energy = -0.142862764359E+04 energy without entropy= -0.142867676073E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1542 2 -55.2394 3 -55.2580 4 -57.1744 5 -55.1028 6 -55.3065 7 -55.3243 8 -55.2072 9 -57.2499 10 -57.2681 11 -55.3617 12 -54.4437 13 -54.3241 14 -55.8774 15 -54.3834 16 -54.4952 17 -55.6947 18 -54.2704 19 -54.3748 20 -55.4247 21 -54.4231 22 -54.2604 23 -57.4374 24 -55.5471 25 -55.5449 26 -57.4822 27 -55.4446 28 -55.5519 29 -55.5190 30 -55.3664 31 -57.4142 32 -57.4630 33 -55.3409 34 -54.1381 35 -54.0884 36 -55.4480 37 -53.9014 38 -54.1626 39 -55.5915 40 -54.1575 41 -54.3231 42 -55.2703 43 -54.2825 44 -54.1414 45 -57.3194 46 -55.3471 47 -55.4277 48 -57.3114 49 -55.2967 50 -55.4973 51 -55.2697 52 -55.2150 53 -56.9597 54 -57.5116 55 -55.3920 56 -54.2223 57 -54.3096 58 -55.7195 59 -54.1971 60 -54.2928 61 -55.9954 62 -54.4005 63 -54.5756 64 -55.4226 65 -54.6804 66 -54.5239 67 -57.2311 68 -55.4091 69 -55.4081 70 -57.2972 71 -55.2487 72 -55.3539 73 -55.4028 74 -55.3312 75 -57.3422 76 -57.1893 77 -55.3312 78 -54.1882 79 -54.2429 80 -55.7694 81 -54.1545 82 -54.2092 83 -56.4662 84 -55.0534 85 -55.0496 86 -56.0632 87 -55.1950 88 -54.6338 89 -57.8821 90 -55.6129 91 -55.6199 92 -57.7314 93 -55.4274 94 -55.4569 95 -55.4370 96 -55.4128 97 -57.3626 98 -57.3083 99 -55.4711 100 -54.5610 101 -54.4484 102 -55.8804 103 -54.3307 104 -54.5414 105 -55.4792 106 -53.8092 107 -53.8665 108 -53.6677 109 -53.9948 110 -54.0607 111 -70.2777 112 -70.6254 113 -70.9167 114 -70.8798 115 -70.6978 116 -70.5789 117 -70.6049 118 -70.7054 119 -71.1989 120 -70.8047 121 -77.2632 122 -75.8465 123 -75.8172 124 -75.9472 125 -76.0044 126 -76.8726 127 -76.1077 128 -76.1978 129 -76.1488 130 -76.1664 131 -77.3137 132 -76.0980 133 -75.9436 134 -75.5411 135 -75.7704 136 -77.1892 137 -75.8626 138 -76.0307 139 -76.0247 140 -75.8942 141 -77.1406 142 -76.6987 143 -76.4519 144 -76.0751 145 -75.9947 146 -37.9543 147 -38.1029 148 -37.6252 149 -37.6307 150 -37.7538 151 -37.7651 152 -37.4829 153 -37.5164 154 -37.7559 155 -37.6594 156 -38.4148 157 -38.2250 158 -37.2905 159 -37.4226 160 -36.9696 161 -37.2894 162 -37.3408 163 -37.4321 164 -37.5880 165 -37.4522 166 -38.2956 167 -38.1262 168 -37.2581 169 -37.7309 170 -37.4209 171 -37.4490 172 -37.6322 173 -37.7321 174 -38.0408 175 -37.8730 176 -38.1853 177 -38.2733 178 -37.2789 179 -37.6890 180 -37.3809 181 -37.2176 182 -37.8865 183 -38.1199 184 -38.1925 185 -37.7503 186 -38.3404 187 -38.3779 188 -37.7108 189 -37.7598 190 -37.6132 191 -37.8284 192 -36.8959 193 -37.0531 194 -37.3467 195 -37.5841 196 -39.8613 197 -36.8291 E-fermi : -0.4081 XC(G=0): -7.3492 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9874 2.00000 2 -22.6394 2.00000 3 -22.6366 2.00000 4 -22.6213 2.00000 5 -22.6194 2.00000 6 -22.5727 2.00000 7 -22.5519 2.00000 8 -22.5318 2.00000 9 -22.4671 2.00000 10 -22.4430 2.00000 11 -22.4036 2.00000 12 -22.3924 2.00000 13 -22.3520 2.00000 14 -22.2851 2.00000 15 -22.2230 2.00000 16 -22.1056 2.00000 17 -22.0887 2.00000 18 -21.9825 2.00000 19 -21.9290 2.00000 20 -21.8904 2.00000 21 -21.8877 2.00000 22 -21.8727 2.00000 23 -21.7985 2.00000 24 -21.7379 2.00000 25 -21.5047 2.00000 26 -20.2678 2.00000 27 -19.9369 2.00000 28 -19.8758 2.00000 29 -19.8609 2.00000 30 -19.7726 2.00000 31 -19.7351 2.00000 32 -19.7289 2.00000 33 -19.6916 2.00000 34 -19.6447 2.00000 35 -19.3843 2.00000 36 -18.1582 2.00000 37 -18.0945 2.00000 38 -17.9754 2.00000 39 -17.9296 2.00000 40 -17.7450 2.00000 41 -17.2786 2.00000 42 -17.1311 2.00000 43 -17.1113 2.00000 44 -16.9761 2.00000 45 -16.9039 2.00000 46 -16.8455 2.00000 47 -16.7655 2.00000 48 -16.6907 2.00000 49 -16.5915 2.00000 50 -16.4068 2.00000 51 -16.0198 2.00000 52 -15.9523 2.00000 53 -15.8592 2.00000 54 -15.7549 2.00000 55 -15.6203 2.00000 56 -15.3637 2.00000 57 -15.2681 2.00000 58 -15.2450 2.00000 59 -15.0671 2.00000 60 -15.0028 2.00000 61 -14.9867 2.00000 62 -14.7810 2.00000 63 -14.7501 2.00000 64 -14.7207 2.00000 65 -14.4235 2.00000 66 -14.3353 2.00000 67 -14.2916 2.00000 68 -14.2162 2.00000 69 -14.1973 2.00000 70 -14.1755 2.00000 71 -14.0833 2.00000 72 -14.0345 2.00000 73 -13.9901 2.00000 74 -13.9709 2.00000 75 -13.9275 2.00000 76 -13.8695 2.00000 77 -13.7169 2.00000 78 -13.6481 2.00000 79 -13.4951 2.00000 80 -13.3910 2.00000 81 -13.0434 2.00000 82 -12.9209 2.00000 83 -12.8760 2.00000 84 -12.7742 2.00000 85 -12.6653 2.00000 86 -12.5650 2.00000 87 -12.5462 2.00000 88 -12.5116 2.00000 89 -12.4518 2.00000 90 -12.2901 2.00000 91 -12.1698 2.00000 92 -11.9955 2.00000 93 -11.9550 2.00000 94 -11.7446 2.00000 95 -11.6970 2.00000 96 -11.6213 2.00000 97 -11.4597 2.00000 98 -11.4497 2.00000 99 -11.3254 2.00000 100 -11.1995 2.00000 101 -11.1671 2.00000 102 -11.0734 2.00000 103 -11.0416 2.00000 104 -10.9918 2.00000 105 -10.9728 2.00000 106 -10.8988 2.00000 107 -10.8332 2.00000 108 -10.6919 2.00000 109 -10.6474 2.00000 110 -10.5738 2.00000 111 -10.5477 2.00000 112 -10.5317 2.00000 113 -10.4230 2.00000 114 -10.3784 2.00000 115 -10.3359 2.00000 116 -10.2694 2.00000 117 -10.2662 2.00000 118 -10.2014 2.00000 119 -10.1874 2.00000 120 -10.0987 2.00000 121 -10.0571 2.00000 122 -10.0063 2.00000 123 -9.9214 2.00000 124 -9.8038 2.00000 125 -9.7142 2.00000 126 -9.5748 2.00000 127 -9.4760 2.00000 128 -9.4198 2.00000 129 -9.3336 2.00000 130 -9.2212 2.00000 131 -9.1748 2.00000 132 -9.1164 2.00000 133 -9.0981 2.00000 134 -9.0425 2.00000 135 -8.9471 2.00000 136 -8.8614 2.00000 137 -8.8179 2.00000 138 -8.8012 2.00000 139 -8.7901 2.00000 140 -8.7082 2.00000 141 -8.6954 2.00000 142 -8.4668 2.00000 143 -8.4027 2.00000 144 -8.3479 2.00000 145 -8.2850 2.00000 146 -8.1396 2.00000 147 -8.1050 2.00000 148 -8.0757 2.00000 149 -8.0066 2.00000 150 -7.9015 2.00000 151 -7.8579 2.00000 152 -7.8362 2.00000 153 -7.7937 2.00000 154 -7.7825 2.00000 155 -7.7065 2.00000 156 -7.6653 2.00000 157 -7.6212 2.00000 158 -7.5708 2.00000 159 -7.5274 2.00000 160 -7.4187 2.00000 161 -7.3895 2.00000 162 -7.3430 2.00000 163 -7.2959 2.00000 164 -7.2141 2.00000 165 -7.1961 2.00000 166 -7.1609 2.00000 167 -7.1395 2.00000 168 -7.1226 2.00000 169 -7.1154 2.00000 170 -7.0997 2.00000 171 -7.0553 2.00000 172 -7.0340 2.00000 173 -7.0228 2.00000 174 -7.0015 2.00000 175 -6.9626 2.00000 176 -6.9362 2.00000 177 -6.9109 2.00000 178 -6.8875 2.00000 179 -6.8536 2.00000 180 -6.8199 2.00000 181 -6.8107 2.00000 182 -6.7949 2.00000 183 -6.7473 2.00000 184 -6.7399 2.00000 185 -6.6898 2.00000 186 -6.6853 2.00000 187 -6.6611 2.00000 188 -6.6375 2.00000 189 -6.5885 2.00000 190 -6.5717 2.00000 191 -6.5236 2.00000 192 -6.4790 2.00000 193 -6.4598 2.00000 194 -6.4411 2.00000 195 -6.3989 2.00000 196 -6.3817 2.00000 197 -6.3763 2.00000 198 -6.3550 2.00000 199 -6.3368 2.00000 200 -6.2948 2.00000 201 -6.2691 2.00000 202 -6.2283 2.00000 203 -6.1944 2.00000 204 -6.1824 2.00000 205 -6.1455 2.00000 206 -6.1279 2.00000 207 -6.1024 2.00000 208 -6.0967 2.00000 209 -6.0511 2.00000 210 -6.0242 2.00000 211 -6.0052 2.00000 212 -5.9945 2.00000 213 -5.9504 2.00000 214 -5.9425 2.00000 215 -5.9179 2.00000 216 -5.9029 2.00000 217 -5.8902 2.00000 218 -5.8695 2.00000 219 -5.8486 2.00000 220 -5.8272 2.00000 221 -5.7970 2.00000 222 -5.7676 2.00000 223 -5.7556 2.00000 224 -5.7118 2.00000 225 -5.6926 2.00000 226 -5.6840 2.00000 227 -5.6365 2.00000 228 -5.6186 2.00000 229 -5.5753 2.00000 230 -5.5517 2.00000 231 -5.5330 2.00000 232 -5.5218 2.00000 233 -5.5170 2.00000 234 -5.4617 2.00000 235 -5.4478 2.00000 236 -5.3991 2.00000 237 -5.3775 2.00000 238 -5.3575 2.00000 239 -5.3274 2.00000 240 -5.3069 2.00000 241 -5.2844 2.00000 242 -5.2548 2.00000 243 -5.2403 2.00000 244 -5.2099 2.00000 245 -5.1891 2.00000 246 -5.1802 2.00000 247 -5.1191 2.00000 248 -5.1021 2.00000 249 -5.0936 2.00000 250 -5.0788 2.00000 251 -5.0559 2.00000 252 -5.0124 2.00000 253 -4.9805 2.00000 254 -4.9661 2.00000 255 -4.9376 2.00000 256 -4.9215 2.00000 257 -4.8535 2.00000 258 -4.8411 2.00000 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units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3802.93741 136.54986 -2974.66848 -194.57858 2260.94452 1107.77731 Hartree 6012.19101 9679.25912 6527.68896 -318.13065 1155.49590 204.02542 E(xc) -2772.10905 -2773.78723 -2771.74084 0.99306 5.78961 4.85855 Local -10841.32256-18536.12538-12242.59407 539.59775 -3345.52251 -1233.20870 n-local -1259.40885 -1258.12655 -1257.35135 -8.21280 0.05115 -5.06223 augment 137.11364 139.40650 140.85389 -0.36107 2.28936 0.26553 Kinetic 11608.76932 11697.79225 11661.02444 -17.01244 -80.71291 -75.06288 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -21.8895375 -19.2170522 -20.9730601 2.2952655 -1.6648806 3.5930099 in kB -14.2760092 -12.5330567 -13.6782972 1.4969358 -1.0858087 2.3433041 external PRESSURE = -13.4957877 kB Pullay stress = 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.3957081E-03 (-0.8625273E-02) number of electron 692.0000083 magnetization augmentation part 29.4960028 magnetization free energy = -0.142862804207E+04 energy without entropy= -0.142867716051E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 2) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) :-0.1479120E-03 (-0.1812421E-03) number of electron 692.0000083 magnetization augmentation part 29.4955477 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9685 0.9685 free energy = -0.142862818998E+04 energy without entropy= -0.142867731065E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 3) --------------------------------------- eigenvalue-minimisations : 980 total energy-change (2. order) : 0.7406386E-05 (-0.4688698E-05) number of electron 692.0000083 magnetization augmentation part 29.4955477 magnetization free energy = -0.142862818257E+04 energy without entropy= -0.142867729480E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2396 3 -55.2579 4 -57.1733 5 -55.1028 6 -55.3062 7 -55.3239 8 -55.2079 9 -57.2496 10 -57.2677 11 -55.3618 12 -54.4443 13 -54.3249 14 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0.024134 0.019993 -0.015506 3.82304 10.52690 5.49867 0.003285 0.020067 0.029843 2.89711 9.48306 5.36894 -0.006654 0.005856 0.008387 2.81608 8.77852 4.18085 -0.010414 0.000924 0.006433 4.46631 12.33774 7.01697 0.015091 0.021247 0.001143 5.85498 12.44352 7.05256 -0.005948 -0.005697 0.001430 6.43624 0.03641 7.62593 -0.009989 0.009802 0.007110 5.62621 1.04683 8.14977 0.013122 0.008758 0.012163 4.23347 0.94746 8.07125 -0.001796 -0.006837 -0.004357 3.65982 13.36159 7.50266 0.016965 0.002967 0.001958 7.18041 2.08125 9.84670 0.002355 0.001537 0.010518 7.29833 3.45291 10.41673 -0.004125 -0.000818 -0.005105 6.33804 4.26460 9.80479 -0.005437 -0.018244 -0.016915 5.65141 3.46363 8.76515 0.002241 0.002757 0.003423 6.13490 5.59669 10.15501 0.016100 0.003285 0.003575 7.01098 6.08365 11.11826 0.001903 -0.000751 -0.001098 7.99105 5.27951 11.70612 0.012015 0.013379 0.004471 8.15876 3.93349 11.39954 -0.008671 -0.000383 -0.010452 8.84544 6.13778 12.55838 0.007728 0.001462 0.004724 7.20360 7.47899 11.59981 0.015678 -0.007490 -0.010374 9.26501 8.60033 12.54706 -0.016278 -0.004885 -0.010363 10.26788 8.54556 0.05172 -0.004486 -0.004529 -0.003114 11.25446 9.52251 0.08501 -0.004876 -0.004481 -0.003298 11.22257 10.57879 12.64910 0.001709 0.005384 0.006395 10.18571 10.68103 11.72149 0.002572 0.000585 -0.010353 9.20844 9.69172 11.66393 0.011036 -0.006434 0.001530 12.57935 12.02804 0.42530 -0.002686 -0.010729 0.009504 0.44870 12.16215 0.80018 -0.000539 -0.000518 -0.007651 0.76773 12.56409 2.10342 -0.000175 -0.005426 -0.009237 13.20814 12.86526 2.99586 0.006279 -0.005413 -0.016473 11.87418 12.84011 2.56571 0.007977 -0.002906 0.002640 11.55504 12.40822 1.29449 -0.002414 0.007269 0.008103 12.55888 12.38265 5.29124 -0.000071 0.007983 0.000214 12.61207 13.09884 6.57124 -0.002409 0.011474 0.002016 0.19264 0.48408 6.50358 0.002762 0.000734 0.006583 0.67440 0.53567 5.07866 0.010752 0.011297 -0.007178 0.61111 1.17802 7.63629 -0.006741 0.000939 0.000091 13.31391 0.97272 8.78648 0.003018 -0.001544 -0.001005 12.15253 0.20503 8.76509 -0.004806 0.005574 0.007362 11.78895 12.95802 7.67727 -0.001823 -0.006643 -0.003308 11.45927 0.31007 10.06213 0.007522 -0.008727 -0.005331 0.04669 1.49976 10.19951 0.011898 -0.008604 -0.008702 11.92367 1.48286 12.21724 0.004474 -0.002380 -0.005672 10.57374 1.49491 12.61601 0.005461 -0.000403 -0.004528 10.20884 1.94092 0.41446 0.000629 0.001139 -0.004606 11.18035 2.40789 1.30131 -0.007644 0.008170 0.004620 12.52576 2.37490 0.92636 -0.001729 0.001344 0.004691 12.89867 1.90410 13.14095 -0.004043 -0.000739 0.002538 9.78451 3.40396 3.06211 -0.001529 0.005958 -0.009298 8.83744 4.05205 2.26150 -0.003190 -0.001149 0.007246 7.77314 4.73765 2.85483 0.000303 0.002131 0.005386 7.64458 4.78186 4.24196 -0.010664 -0.006961 0.004285 8.58650 4.11531 5.03917 0.003726 0.001896 -0.009661 9.64470 3.42669 4.45832 0.000880 -0.001754 -0.006092 5.41101 5.41096 5.41225 -0.004066 0.013776 0.010193 5.13548 6.55373 6.35924 -0.003458 0.007820 0.003263 6.24467 7.40833 6.34582 0.002997 0.000398 -0.005896 7.18868 6.91748 5.31672 -0.022309 -0.020200 0.003169 6.38998 8.49161 7.20958 -0.012652 0.007716 0.014007 5.32038 8.70309 8.06937 -0.006680 0.005757 -0.003069 4.16573 7.91847 8.03253 -0.005668 0.007169 0.006570 4.04214 6.81057 7.18915 0.000767 0.005406 -0.002588 3.16280 8.54822 8.94229 0.009575 0.005450 -0.005520 5.12282 9.80633 9.04187 -0.004603 -0.000735 -0.010102 3.06057 10.84483 10.01236 0.009688 -0.009940 -0.007083 1.69601 11.00189 9.74421 -0.003332 -0.000573 -0.005625 1.02806 12.17385 10.09252 0.004539 0.006475 -0.000291 1.73230 13.25577 10.62997 -0.010439 0.012865 -0.002257 3.06222 13.05436 11.01739 -0.004876 0.011271 0.002254 3.71940 11.85573 10.73523 -0.021369 0.003534 -0.006905 1.49170 3.65769 10.05171 0.011967 -0.001958 -0.014201 0.09290 3.07617 10.20091 -0.010026 0.007081 -0.001739 12.56647 3.60897 9.21367 -0.000302 0.000920 -0.001231 12.96275 4.33155 8.13907 -0.003155 -0.000889 0.001695 0.90224 4.55325 7.86257 0.006410 0.001874 -0.001692 1.85803 4.20578 8.75446 0.006909 0.000014 -0.010997 11.07762 5.90811 7.93089 0.006434 -0.002850 -0.009049 10.87038 7.03604 7.01503 0.003877 -0.008047 0.011186 11.51489 6.75118 5.80241 0.001386 -0.000670 -0.001062 12.30135 5.50439 5.98957 -0.000230 -0.000149 -0.008960 11.38965 7.57864 4.68796 -0.010595 0.011752 0.011102 10.63237 8.72697 4.90288 -0.012481 0.023623 -0.003989 10.11022 9.05821 6.15527 -0.012903 0.019933 -0.003928 10.18723 8.21933 7.25583 0.009731 0.007977 -0.013454 9.33627 10.31053 6.03283 0.001516 -0.002892 -0.022859 10.10102 9.71639 3.92500 0.003135 -0.009430 0.002820 8.61787 11.75138 4.15000 0.016422 -0.023063 0.015293 7.82185 11.64299 3.00444 0.007216 -0.010430 0.007064 7.02930 12.71568 2.59271 0.007438 -0.000244 0.010815 7.03346 0.36541 3.33902 0.006202 -0.012885 -0.015156 7.87524 0.48785 4.45042 -0.003928 0.001050 0.000150 8.66658 12.96354 4.85230 -0.011153 -0.002934 -0.012990 5.58428 1.73220 1.94529 0.003873 -0.012334 0.009940 4.39823 2.46537 2.05161 0.011068 0.000586 0.017186 3.75731 2.88072 0.88659 0.000652 -0.001397 0.022152 4.27963 2.56054 13.10048 -0.005579 -0.004151 0.009657 5.46184 1.82523 13.01835 -0.001037 -0.005945 -0.000950 6.13292 1.41770 0.70028 0.013854 -0.007469 -0.019632 12.06273 6.91871 10.95280 0.002413 -0.016694 0.008558 3.39620 8.53555 1.84014 0.002549 0.007135 -0.001361 6.18512 2.16250 8.83585 0.004667 -0.000114 0.015426 8.40950 7.47509 12.34898 -0.015075 0.008862 -0.006549 13.38913 13.08118 4.39416 -0.009772 -0.011985 0.003394 12.28245 1.06181 10.90195 -0.000862 -0.005994 -0.004104 6.72207 5.66208 4.90230 0.013785 0.016158 -0.008262 3.76395 9.71859 9.47594 0.011010 -0.003799 -0.007412 12.04681 5.07292 7.33740 0.001157 -0.008832 0.007491 9.31266 10.62935 4.66941 -0.010184 -0.008635 0.028861 3.78465 11.16270 6.71679 0.003773 -0.009645 -0.015639 12.18454 4.90031 12.10920 -0.000006 0.000290 -0.008830 12.52845 9.02181 10.07473 0.008950 -0.017816 0.017959 3.10161 6.28440 2.44730 -0.007784 0.036010 -0.015663 3.31833 10.53428 0.60371 0.006514 -0.013289 0.014776 12.25182 11.52464 12.64344 0.003394 0.002796 -0.013265 7.76561 1.06910 10.19109 -0.006266 -0.014225 -0.006157 4.79566 3.83822 7.97449 0.025958 -0.006388 0.026641 9.76194 5.78113 13.28195 -0.026780 -0.009670 -0.030719 6.48687 8.44593 11.38977 0.011334 0.016111 -0.007755 10.93115 2.78613 2.61338 -0.003219 0.000996 0.001528 11.95089 11.34805 5.05161 0.001327 -0.002403 -0.007329 1.50217 1.27323 4.57508 -0.012252 -0.018154 0.009732 10.35402 13.37817 10.31804 0.007788 -0.002224 -0.007457 2.25412 3.72987 11.02202 0.004479 -0.012761 -0.004920 1.23574 1.01158 10.83272 -0.009113 -0.014812 -0.009927 4.71002 4.46385 5.12413 -0.015699 -0.026231 -0.012236 8.18215 7.47583 4.87225 -0.006996 0.002292 0.009730 2.02434 8.14910 9.15860 0.013390 -0.003385 -0.012612 5.93764 10.64437 9.38112 -0.013620 0.005817 0.002411 6.20601 1.43858 3.14738 -0.002553 0.014160 0.000602 10.52263 5.69967 9.00851 0.004894 0.002211 0.001874 13.04814 4.93974 5.20992 0.000483 -0.003410 0.008428 8.78216 10.92738 6.93920 -0.004451 0.003421 -0.005904 10.24320 9.73665 2.71717 0.001018 -0.000390 0.017960 1.34623 9.95285 11.91806 0.002997 -0.018692 0.007433 1.04810 5.30367 0.46878 0.001145 0.019433 -0.006495 5.22785 10.41131 2.41038 -0.008073 -0.004160 0.012500 5.38471 11.67788 4.53974 -0.002554 -0.003500 0.002360 2.21872 9.26301 6.19441 0.014220 0.017975 -0.005094 2.07653 7.98535 4.06798 0.008713 0.015313 0.006943 6.50080 11.63854 6.70874 0.002901 0.000435 -0.000355 7.52054 0.09028 7.71182 -0.009446 0.011656 0.014753 3.60511 1.72803 8.49352 0.007852 0.010362 0.009496 2.58222 13.21997 7.49696 -0.005589 0.001780 -0.003508 5.37231 6.21398 9.68284 0.003166 0.008671 -0.003589 8.93699 3.32742 11.86338 -0.000840 -0.012484 -0.001121 10.29307 7.73624 0.77348 -0.004847 -0.002873 -0.009077 12.02946 9.47832 0.84868 -0.002132 0.002112 0.003277 10.13984 11.53147 11.04388 0.003912 0.002536 -0.004036 8.40510 9.78228 10.93310 0.014579 -0.012616 0.000629 1.24665 11.90291 0.10404 -0.005247 -0.006321 0.006370 1.81062 12.59866 2.42078 -0.006346 -0.000701 0.001106 11.07711 13.13377 3.24820 -0.003035 0.001960 -0.002715 10.51547 12.33967 0.97787 -0.004828 -0.004020 -0.003911 1.47372 1.84261 7.60383 -0.007496 -0.006484 -0.000153 10.92816 12.28757 7.71114 0.001491 0.000479 -0.005342 9.80703 1.12064 11.94023 -0.003635 0.000597 -0.003928 9.16104 1.90121 0.71024 -0.006370 0.001471 0.000982 13.28495 2.69417 1.64225 -0.002897 -0.000045 0.001365 0.48618 1.86549 12.88621 -0.001096 -0.000124 -0.001574 8.96688 4.08839 1.18306 -0.005606 0.002812 -0.000593 7.05760 5.27268 2.22891 -0.006667 0.008086 0.003866 8.49809 4.16108 6.12697 -0.004246 0.003485 0.002739 10.39253 2.92018 5.07058 -0.001169 0.001360 -0.002170 7.26422 9.14232 7.21492 -0.006090 0.005169 0.004705 3.14658 6.19289 7.17424 0.003249 -0.002133 -0.003350 1.11848 10.20041 9.29050 -0.001551 -0.000101 -0.003042 13.42945 12.19585 9.93163 -0.008163 0.007593 -0.004627 3.59356 0.31638 11.53372 -0.001002 0.005703 -0.004398 4.75866 11.73891 11.03073 -0.002853 -0.012673 -0.012273 13.23072 3.37583 11.21014 -0.003256 0.007752 0.005611 11.50988 3.44376 9.42096 -0.000801 0.000758 -0.004781 1.17661 5.03414 6.92332 -0.002119 0.000502 -0.005853 2.91080 4.42314 8.57647 -0.010237 -0.010565 -0.006102 11.82228 7.32981 3.71856 0.003583 -0.006445 -0.004683 9.73799 8.46374 8.21831 -0.010367 0.005946 0.011641 7.79671 10.70574 2.44859 0.005574 0.000827 0.011577 6.37521 12.60017 1.72970 -0.000831 0.003263 -0.000606 7.86370 1.42478 5.00326 0.006538 0.010206 0.009547 9.29625 13.06083 5.73472 0.000485 -0.016056 -0.004548 4.01079 2.71563 3.04085 0.012294 -0.006682 -0.010610 2.83996 3.46690 0.96520 0.010165 -0.001691 0.004866 5.87949 1.54999 12.04932 -0.002881 -0.004494 0.012838 7.06938 0.86676 0.62086 -0.007795 -0.004507 0.001831 11.27933 6.66556 10.34223 -0.002249 -0.005595 -0.001671 3.75976 2.88754 12.20183 0.000812 -0.001844 0.003139 ----------------------------------------------------------------------------------- total drift: -0.025898 -0.024820 0.036240 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6281825715 eV energy without entropy= -1428.6772948017 energy(sigma->0) = -1428.64455331 d Force = 0.5099862E-03[ 0.430E-03, 0.590E-03] d Energy = 0.5389766E-03-0.290E-04 d Force =-0.1514054E+01[-0.151E+01,-0.151E+01] d Ewald =-0.1514053E+01-0.705E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000539 1 .order -0.000510 -0.000590 -0.000430 (g-gl).g = 0.381E-02 g.g = 0.386E-02 gl.gl = 0.313E-02 g(Force) = 0.386E-02 g(Stress)= 0.000E+00 ortho =-0.238E-03 gamma = 1.21778 trial = 0.16541 opt step = 0.60993 (harmonic = 0.60993) maximal distance =0.00256622 next E = -1428.628731 (d E = -0.00109) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.5224809E-03 (-0.6179741E-01) number of electron 692.0000084 magnetization augmentation part 29.4968436 magnetization free energy = -0.142862766750E+04 energy without entropy= -0.142867678169E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 2) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) :-0.1024310E-02 (-0.1271787E-02) number of electron 692.0000085 magnetization augmentation part 29.4958328 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9780 0.9780 free energy = -0.142862869181E+04 energy without entropy= -0.142867785478E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 3) --------------------------------------- eigenvalue-minimisations : 1076 total energy-change (2. order) : 0.5567155E-04 (-0.3419309E-04) number of electron 692.0000084 magnetization augmentation part 29.4964341 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4912 0.9892 1.9932 free energy = -0.142862863614E+04 energy without entropy= -0.142867779408E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 4) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) : 0.3995869E-05 (-0.1277141E-04) number of electron 692.0000084 magnetization augmentation part 29.4969209 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3983 2.3171 0.9390 0.9390 free energy = -0.142862863214E+04 energy without entropy= -0.142867783036E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 5) --------------------------------------- eigenvalue-minimisations : 692 total energy-change (2. order) :-0.1171233E-05 (-0.2478839E-05) number of electron 692.0000084 magnetization augmentation part 29.4969209 magnetization free energy = -0.142862863331E+04 energy without entropy= -0.142867780342E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1517 2 -55.2396 3 -55.2581 4 -57.1728 5 -55.1032 6 -55.3064 7 -55.3243 8 -55.2085 9 -57.2497 10 -57.2664 11 -55.3608 12 -54.4437 13 -54.3235 14 -55.8778 15 -54.3819 16 -54.4963 17 -55.6944 18 -54.2701 19 -54.3733 20 -55.4233 21 -54.4239 22 -54.2602 23 -57.4344 24 -55.5438 25 -55.5422 26 -57.4797 27 -55.4435 28 -55.5492 29 -55.5169 30 -55.3653 31 -57.4130 32 -57.4605 33 -55.3407 34 -54.1394 35 -54.0895 36 -55.4487 37 -53.9024 38 -54.1615 39 -55.5911 40 -54.1574 41 -54.3232 42 -55.2705 43 -54.2826 44 -54.1414 45 -57.3178 46 -55.3467 47 -55.4268 48 -57.3121 49 -55.2962 50 -55.4964 51 -55.2697 52 -55.2156 53 -56.9576 54 -57.5120 55 -55.3920 56 -54.2223 57 -54.3097 58 -55.7191 59 -54.1972 60 -54.2933 61 -55.9955 62 -54.4013 63 -54.5769 64 -55.4236 65 -54.6809 66 -54.5244 67 -57.2311 68 -55.4088 69 -55.4077 70 -57.2965 71 -55.2485 72 -55.3523 73 -55.4026 74 -55.3316 75 -57.3413 76 -57.1888 77 -55.3325 78 -54.1906 79 -54.2462 80 -55.7728 81 -54.1571 82 -54.2095 83 -56.4641 84 -55.0525 85 -55.0495 86 -56.0634 87 -55.1937 88 -54.6340 89 -57.8818 90 -55.6112 91 -55.6184 92 -57.7316 93 -55.4265 94 -55.4557 95 -55.4350 96 -55.4125 97 -57.3606 98 -57.3072 99 -55.4705 100 -54.5616 101 -54.4489 102 -55.8812 103 -54.3328 104 -54.5412 105 -55.4807 106 -53.8100 107 -53.8684 108 -53.6693 109 -53.9958 110 -54.0624 111 -70.2728 112 -70.6227 113 -70.9153 114 -70.8799 115 -70.6987 116 -70.5775 117 -70.6083 118 -70.7056 119 -71.2022 120 -70.8041 121 -77.2606 122 -75.8435 123 -75.8176 124 -75.9523 125 -76.0030 126 -76.8697 127 -76.1047 128 -76.2003 129 -76.1510 130 -76.1610 131 -77.3098 132 -76.0936 133 -75.9492 134 -75.5377 135 -75.7665 136 -77.1976 137 -75.8578 138 -76.0289 139 -76.0252 140 -75.8940 141 -77.1409 142 -76.6976 143 -76.4524 144 -76.0734 145 -75.9942 146 -37.9588 147 -38.1089 148 -37.6210 149 -37.6410 150 -37.7609 151 -37.7663 152 -37.4815 153 -37.5166 154 -37.7564 155 -37.6514 156 -38.4102 157 -38.2189 158 -37.2964 159 -37.4211 160 -36.9692 161 -37.2893 162 -37.3434 163 -37.4305 164 -37.5862 165 -37.4520 166 -38.2959 167 -38.1278 168 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2.44882 -0.003022 -0.002971 0.008339 3.31839 10.53464 0.60365 0.002817 -0.021800 0.013649 12.25153 11.52416 12.64334 -0.002873 -0.001999 -0.004112 7.76608 1.06992 10.19269 -0.008433 -0.017751 -0.010054 4.79619 3.83744 7.97512 -0.007822 0.008278 -0.005320 9.76161 5.78150 13.28110 0.004795 -0.024161 -0.006151 6.48706 8.44514 11.38695 0.032873 -0.003442 0.001895 10.93050 2.78648 2.61326 -0.006081 0.000861 -0.006394 11.95066 11.34804 5.05164 0.015819 0.020848 -0.001793 1.50245 1.27224 4.57489 0.019627 0.011372 -0.011756 10.35466 13.37736 10.31898 0.011999 0.000538 -0.016965 2.25442 3.72763 11.02081 -0.004843 -0.014968 -0.015290 1.23585 1.01182 10.83163 -0.001231 -0.025008 -0.002779 4.70905 4.46449 5.12455 0.006042 -0.003610 -0.007185 8.18178 7.47576 4.87286 -0.010526 0.001005 0.012525 2.02410 8.15025 9.15878 0.001769 -0.012128 -0.013274 5.93762 10.64454 9.38036 -0.016118 0.008651 0.004858 6.20699 1.43781 3.14772 -0.007505 0.018124 -0.008072 10.52260 5.70099 9.00877 0.010434 -0.002267 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11.53303 0.000303 0.010393 -0.002515 4.75801 11.73814 11.02967 -0.007919 -0.014935 -0.015879 13.23068 3.37506 11.20956 -0.001676 0.009547 0.000291 11.50961 3.44347 9.42063 -0.001534 0.002046 -0.004634 1.17621 5.03420 6.92285 -0.000872 0.004293 -0.014435 2.91097 4.42223 8.57526 -0.013804 -0.011225 -0.005146 11.82167 7.33029 3.71798 -0.001437 -0.004820 0.010978 9.73722 8.46388 8.21953 0.004118 -0.000279 -0.021136 7.79646 10.70458 2.44852 0.007016 -0.003722 0.009767 6.37595 12.59937 1.72969 0.008499 0.008503 0.014984 7.86548 1.42479 5.00450 0.004417 -0.009733 -0.003818 9.29665 13.05940 5.73557 -0.005767 -0.019861 -0.016980 4.01227 2.71515 3.04150 0.010355 -0.005520 -0.001644 2.84087 3.46764 0.96668 0.013315 -0.006141 0.004367 5.87918 1.54989 12.04932 -0.001709 -0.007150 0.012577 7.06950 0.86576 0.62023 0.003043 -0.011136 0.002393 11.27917 6.66482 10.34191 0.018525 -0.001794 0.015120 3.75928 2.88706 12.20268 0.005495 -0.003273 0.006616 ----------------------------------------------------------------------------------- total drift: -0.032897 -0.021183 0.042739 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6286333106 eV energy without entropy= -1428.6778034165 energy(sigma->0) = -1428.64502335 d Force = 0.4205538E-03[-0.314E-03, 0.116E-02] d Energy = 0.4507392E-03-0.302E-04 d Force =-0.4071697E+01[-0.407E+01,-0.407E+01] d Ewald =-0.4071697E+01-0.442E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.2845585E-03 (-0.9314126E-02) number of electron 692.0000085 magnetization augmentation part 29.4969967 magnetization free energy = -0.142862891670E+04 energy without entropy= -0.142867812438E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 2) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) :-0.1604465E-03 (-0.1950057E-03) number of electron 692.0000085 magnetization augmentation part 29.4966687 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9643 0.9643 free energy = -0.142862907714E+04 energy without entropy= -0.142867830032E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 3) --------------------------------------- eigenvalue-minimisations : 948 total energy-change (2. order) : 0.8580857E-05 (-0.4646805E-05) number of electron 692.0000085 magnetization augmentation part 29.4966687 magnetization free energy = -0.142862906856E+04 energy without entropy= -0.142867830383E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2402 3 -55.2582 4 -57.1716 5 -55.1031 6 -55.3066 7 -55.3244 8 -55.2090 9 -57.2486 10 -57.2661 11 -55.3597 12 -54.4433 13 -54.3233 14 -55.8776 15 -54.3806 16 -54.4957 17 -55.6946 18 -54.2702 19 -54.3733 20 -55.4233 21 -54.4246 22 -54.2602 23 -57.4352 24 -55.5446 25 -55.5425 26 -57.4794 27 -55.4444 28 -55.5496 29 -55.5169 30 -55.3661 31 -57.4125 32 -57.4606 33 -55.3403 34 -54.1397 35 -54.0893 36 -55.4485 37 -53.9025 38 -54.1613 39 -55.5908 40 -54.1574 41 -54.3233 42 -55.2705 43 -54.2827 44 -54.1416 45 -57.3180 46 -55.3467 47 -55.4269 48 -57.3121 49 -55.2964 50 -55.4966 51 -55.2698 52 -55.2158 53 -56.9574 54 -57.5117 55 -55.3915 56 -54.2221 57 -54.3095 58 -55.7189 59 -54.1967 60 -54.2928 61 -55.9956 62 -54.4013 63 -54.5771 64 -55.4233 65 -54.6807 66 -54.5242 67 -57.2313 68 -55.4093 69 -55.4078 70 -57.2956 71 -55.2488 72 -55.3525 73 -55.4026 74 -55.3322 75 -57.3413 76 -57.1891 77 -55.3327 78 -54.1913 79 -54.2465 80 -55.7735 81 -54.1569 82 -54.2086 83 -56.4633 84 -55.0514 85 -55.0492 86 -56.0632 87 -55.1936 88 -54.6341 89 -57.8818 90 -55.6117 91 -55.6189 92 -57.7314 93 -55.4273 94 -55.4559 95 -55.4356 96 -55.4137 97 -57.3613 98 -57.3075 99 -55.4708 100 -54.5624 101 -54.4492 102 -55.8819 103 -54.3338 104 -54.5413 105 -55.4809 106 -53.8096 107 -53.8681 108 -53.6690 109 -53.9957 110 -54.0629 111 -70.2713 112 -70.6212 113 -70.9167 114 -70.8805 115 -70.6988 116 -70.5766 117 -70.6083 118 -70.7071 119 -71.2022 120 -70.8062 121 -77.2597 122 -75.8431 123 -75.8170 124 -75.9506 125 -76.0030 126 -76.8686 127 -76.1054 128 -76.1995 129 -76.1506 130 -76.1614 131 -77.3094 132 -76.0942 133 -75.9487 134 -75.5376 135 -75.7664 136 -77.1992 137 -75.8586 138 -76.0273 139 -76.0246 140 -75.8942 141 -77.1414 142 -76.6974 143 -76.4527 144 -76.0731 145 -75.9953 146 -37.9591 147 -38.1100 148 -37.6216 149 -37.6424 150 -37.7615 151 -37.7659 152 -37.4800 153 -37.5166 154 -37.7560 155 -37.6508 156 -38.4097 157 -38.2184 158 -37.2965 159 -37.4204 160 -36.9685 161 -37.2901 162 -37.3437 163 -37.4308 164 -37.5860 165 -37.4523 166 -38.2964 167 -38.1276 168 -37.2554 169 -37.7317 170 -37.4241 171 -37.4489 172 -37.6330 173 -37.7343 174 -38.0391 175 -37.8748 176 -38.1804 177 -38.2737 178 -37.2838 179 -37.6862 180 -37.3850 181 -37.2158 182 -37.8825 183 -38.1208 184 -38.1957 185 -37.7496 186 -38.3344 187 -38.3639 188 -37.7169 189 -37.7519 190 -37.6068 191 -37.8232 192 -36.9011 193 -37.0535 194 -37.3479 195 -37.5914 196 -39.8466 197 -36.8258 E-fermi : -0.4077 XC(G=0): -7.3491 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9877 2.00000 2 -22.6532 2.00000 3 -22.6400 2.00000 4 -22.6253 2.00000 5 -22.6168 2.00000 6 -22.5751 2.00000 7 -22.5527 2.00000 8 -22.5326 2.00000 9 -22.4685 2.00000 10 -22.4434 2.00000 11 -22.4020 2.00000 12 -22.3943 2.00000 13 -22.3545 2.00000 14 -22.2781 2.00000 15 -22.2218 2.00000 16 -22.1086 2.00000 17 -22.0892 2.00000 18 -21.9831 2.00000 19 -21.9349 2.00000 20 -21.8955 2.00000 21 -21.8887 2.00000 22 -21.8652 2.00000 23 -21.7977 2.00000 24 -21.7391 2.00000 25 -21.4994 2.00000 26 -20.2726 2.00000 27 -19.9422 2.00000 28 -19.8800 2.00000 29 -19.8653 2.00000 30 -19.7726 2.00000 31 -19.7337 2.00000 32 -19.7256 2.00000 33 -19.6940 2.00000 34 -19.6485 2.00000 35 -19.3774 2.00000 36 -18.1601 2.00000 37 -18.0957 2.00000 38 -17.9752 2.00000 39 -17.9313 2.00000 40 -17.7450 2.00000 41 -17.2791 2.00000 42 -17.1319 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-75.13520 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -22.0729598 -18.7014511 -21.0134073 2.2511982 -1.6867550 3.6587027 in kB -14.3956344 -12.1967898 -13.7046110 1.4681958 -1.1000748 2.3861479 external PRESSURE = -13.4323451 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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12.28724 7.71169 0.002317 0.001250 -0.009663 9.80661 1.12058 11.94005 -0.000189 0.003083 -0.001847 9.16055 1.90115 0.70957 -0.007050 0.002979 0.002613 13.28436 2.69387 1.64230 0.002245 0.003013 0.006551 0.48577 1.86533 12.88636 -0.000426 0.000797 -0.001565 8.96496 4.08892 1.18309 -0.002169 0.002173 -0.001795 7.05683 5.27422 2.22915 -0.005797 0.005446 0.004763 8.49798 4.16156 6.12697 -0.005284 0.003047 -0.002153 10.39201 2.92043 5.07059 0.000884 0.000885 -0.003619 7.26459 9.14300 7.21477 -0.019008 -0.002265 0.005691 3.14527 6.19344 7.17521 0.009931 -0.001490 -0.006126 1.11640 10.19986 9.28989 -0.001179 0.000333 -0.004783 13.42865 12.19569 9.92985 0.006759 0.013632 0.001061 3.59440 0.31534 11.53276 -0.000942 0.010467 -0.003079 4.75771 11.73776 11.02917 -0.009096 -0.014000 -0.016107 13.23066 3.37482 11.20934 -0.001184 0.010144 -0.000526 11.50950 3.44338 9.42048 -0.001632 0.002662 -0.004986 1.17605 5.03425 6.92258 -0.001227 0.003171 -0.012792 2.91095 4.42181 8.57476 -0.012879 -0.011111 -0.005704 11.82144 7.33045 3.71782 -0.002264 -0.004311 0.013292 9.73694 8.46393 8.21987 0.005701 -0.000895 -0.023842 7.79641 10.70412 2.44854 0.007322 -0.002505 0.010697 6.37628 12.59912 1.72978 0.008433 0.009098 0.015687 7.86618 1.42474 5.00495 0.003139 -0.014015 -0.007371 9.29678 13.05874 5.73580 -0.007115 -0.019441 -0.018875 4.01290 2.71494 3.04174 0.009319 -0.004729 0.002464 2.84129 3.46789 0.96727 0.013655 -0.007223 0.004874 5.87905 1.54981 12.04940 -0.001567 -0.008254 0.010791 7.06956 0.86531 0.62000 0.005049 -0.012429 0.002027 11.27922 6.66453 10.34188 0.021604 -0.002050 0.018052 3.75913 2.88686 12.20304 0.006379 -0.003698 0.008463 ----------------------------------------------------------------------------------- total drift: -0.032501 -0.018107 0.034594 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6290685635 eV energy without entropy= -1428.6783038315 energy(sigma->0) = -1428.64548032 d Force = 0.4223651E-03[ 0.361E-03, 0.484E-03] d Energy = 0.4352529E-03-0.129E-04 d Force =-0.2039720E+01[-0.204E+01,-0.204E+01] d Ewald =-0.2039720E+01 0.243E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000435 1 .order -0.000422 -0.000484 -0.000361 (g-gl).g = 0.546E-02 g.g = 0.502E-02 gl.gl = 0.386E-02 g(Force) = 0.502E-02 g(Stress)= 0.000E+00 ortho =-0.707E-03 gamma = 1.41462 trial = 0.12042 opt step = 0.47568 (harmonic = 0.47568) maximal distance =0.00320975 next E = -1428.629588 (d E = -0.00096) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.6889160E-03 (-0.8060606E-01) number of electron 692.0000088 magnetization augmentation part 29.4984909 magnetization free energy = -0.142862838823E+04 energy without entropy= -0.142867768946E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 2) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) :-0.1309574E-02 (-0.1645549E-02) number of electron 692.0000088 magnetization augmentation part 29.4975316 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9777 0.9777 free energy = -0.142862969780E+04 energy without entropy= -0.142867908799E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 3) --------------------------------------- eigenvalue-minimisations : 1052 total energy-change (2. order) : 0.7687673E-04 (-0.4262574E-04) number of electron 692.0000088 magnetization augmentation part 29.4984996 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4950 0.9698 2.0201 free energy = -0.142862962093E+04 energy without entropy= -0.142867903198E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 4) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) : 0.1417277E-05 (-0.1821672E-04) number of electron 692.0000088 magnetization augmentation part 29.4988829 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4006 2.3132 0.9443 0.9443 free energy = -0.142862961951E+04 energy without entropy= -0.142867911042E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 5) --------------------------------------- eigenvalue-minimisations : 788 total energy-change (2. order) :-0.1006018E-05 (-0.3222674E-05) number of electron 692.0000088 magnetization augmentation part 29.4988829 magnetization free energy = -0.142862962051E+04 energy without entropy= -0.142867911800E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1505 2 -55.2405 3 -55.2583 4 -57.1712 5 -55.1026 6 -55.3067 7 -55.3243 8 -55.2085 9 -57.2451 10 -57.2635 11 -55.3565 12 -54.4405 13 -54.3199 14 -55.8757 15 -54.3770 16 -54.4936 17 -55.6947 18 -54.2705 19 -54.3731 20 -55.4228 21 -54.4246 22 -54.2606 23 -57.4341 24 -55.5440 25 -55.5414 26 -57.4769 27 -55.4447 28 -55.5487 29 -55.5156 30 -55.3661 31 -57.4119 32 -57.4605 33 -55.3408 34 -54.1408 35 -54.0909 36 -55.4503 37 -53.9033 38 -54.1609 39 -55.5920 40 -54.1583 41 -54.3240 42 -55.2716 43 -54.2834 44 -54.1428 45 -57.3180 46 -55.3466 47 -55.4268 48 -57.3117 49 -55.2960 50 -55.4965 51 -55.2695 52 -55.2159 53 -56.9565 54 -57.5117 55 -55.3921 56 -54.2224 57 -54.3101 58 -55.7199 59 -54.1975 60 -54.2937 61 -55.9970 62 -54.4019 63 -54.5774 64 -55.4235 65 -54.6814 66 -54.5253 67 -57.2320 68 -55.4092 69 -55.4068 70 -57.2936 71 -55.2484 72 -55.3520 73 -55.4014 74 -55.3318 75 -57.3386 76 -57.1884 77 -55.3314 78 -54.1905 79 -54.2461 80 -55.7746 81 -54.1569 82 -54.2078 83 -56.4626 84 -55.0501 85 -55.0484 86 -56.0625 87 -55.1931 88 -54.6329 89 -57.8811 90 -55.6115 91 -55.6188 92 -57.7319 93 -55.4290 94 -55.4551 95 -55.4354 96 -55.4146 97 -57.3589 98 -57.3079 99 -55.4719 100 -54.5641 101 -54.4513 102 -55.8841 103 -54.3372 104 -54.5425 105 -55.4819 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-8.19743 0.05561 -5.10888 augment 137.10537 139.44160 140.84539 -0.35944 2.29472 0.26213 Kinetic 11608.63346 11699.05076 11660.80586 -16.90138 -80.31548 -75.17733 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -22.0734232 -18.2596327 -20.9597694 2.2376885 -1.5582298 3.7343492 in kB -14.3959366 -11.9086429 -13.6696293 1.4593850 -1.0162528 2.4354833 external PRESSURE = -13.3247363 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.538092910 13.470739210 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-.776E-12 0.105E-11 0.458E-12 -.874E+01 -.425E+01 -.604E+02 0.895E-02 0.835E-04 -.608E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.60710 6.02355 11.86764 0.000065 -0.001019 -0.001638 0.30018 6.72450 12.46961 -0.012430 -0.010422 -0.015809 0.38452 7.99974 11.89189 -0.014005 0.000112 -0.015952 12.77423 8.11406 10.86028 -0.005499 -0.030501 0.019576 1.30697 8.94472 12.32630 0.005687 -0.012236 0.009126 2.12051 8.52879 13.37421 0.019041 0.012082 0.025871 2.04861 7.24529 0.46500 0.006490 0.012022 0.014114 1.14256 6.29058 0.01796 -0.002889 0.009315 -0.004639 2.89882 7.21762 1.68423 0.001442 0.015745 0.003194 3.01349 9.36123 0.74607 -0.010745 -0.017003 0.006514 3.65869 9.11689 3.11565 0.004931 0.013734 -0.011300 4.59305 10.14291 3.25245 -0.023886 -0.024162 -0.004841 4.67872 10.85957 4.44748 -0.029841 -0.021106 0.011998 3.82447 10.53089 5.49900 0.013225 -0.001869 -0.025816 2.89753 9.48701 5.37087 0.026301 0.020962 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-0.005886 1.17558 5.03439 6.92179 -0.002294 0.000355 -0.008020 2.91091 4.42058 8.57331 -0.008920 -0.009872 -0.007206 11.82073 7.33091 3.71735 -0.004956 -0.002526 0.020669 9.73613 8.46409 8.22089 0.009802 -0.002322 -0.030946 7.79624 10.70274 2.44862 0.008227 0.000586 0.012940 6.37727 12.59837 1.73002 0.008776 0.011290 0.018599 7.86827 1.42458 5.00629 -0.000780 -0.027290 -0.018480 9.29714 13.05678 5.73647 -0.011005 -0.018207 -0.024975 4.01475 2.71430 3.04245 0.006000 -0.002159 0.014950 2.84255 3.46863 0.96902 0.015274 -0.010803 0.006162 5.87868 1.54957 12.04961 -0.000752 -0.010954 0.004972 7.06975 0.86398 0.61934 0.013284 -0.016809 0.000642 11.27936 6.66366 10.34179 0.031626 -0.002415 0.027120 3.75868 2.88627 12.20411 0.009933 -0.004830 0.014570 ----------------------------------------------------------------------------------- total drift: -0.035585 -0.020213 0.040343 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6296205144 eV energy without entropy= -1428.6791179959 energy(sigma->0) = -1428.64611967 d Force = 0.5175334E-03[-0.304E-04, 0.107E-02] d Energy = 0.5519509E-03-0.344E-04 d Force =-0.6020951E+01[-0.602E+01,-0.602E+01] d Ewald =-0.6020952E+01 0.602E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.4850019E-03 (-0.4086632E-02) number of electron 692.0000088 magnetization augmentation part 29.4989074 magnetization free energy = -0.142863010451E+04 energy without entropy= -0.142867960452E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 2) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) :-0.7458295E-04 (-0.9392733E-04) number of electron 692.0000088 magnetization augmentation part 29.4986984 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9172 0.9172 free energy = -0.142863017909E+04 energy without entropy= -0.142867965984E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 3) --------------------------------------- eigenvalue-minimisations : 804 total energy-change (2. order) : 0.5915907E-05 (-0.2705555E-05) number of electron 692.0000088 magnetization augmentation part 29.4986984 magnetization free energy = -0.142863017318E+04 energy without entropy= -0.142867969448E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2411 3 -55.2585 4 -57.1702 5 -55.1030 6 -55.3070 7 -55.3246 8 -55.2092 9 -57.2449 10 -57.2637 11 -55.3574 12 -54.4409 13 -54.3210 14 -55.8751 15 -54.3776 16 -54.4937 17 -55.6941 18 -54.2699 19 -54.3725 20 -55.4221 21 -54.4243 22 -54.2597 23 -57.4351 24 -55.5446 25 -55.5419 26 -57.4772 27 -55.4450 28 -55.5492 29 -55.5162 30 -55.3665 31 -57.4113 32 -57.4612 33 -55.3405 34 -54.1409 35 -54.0906 36 -55.4502 37 -53.9032 38 -54.1610 39 -55.5919 40 -54.1581 41 -54.3240 42 -55.2714 43 -54.2834 44 -54.1428 45 -57.3179 46 -55.3473 47 -55.4276 48 -57.3116 49 -55.2967 50 -55.4971 51 -55.2701 52 -55.2165 53 -56.9566 54 -57.5110 55 -55.3919 56 -54.2225 57 -54.3100 58 -55.7200 59 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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 -3793.21368 146.14282 -2978.68048 -193.73344 2258.04981 1114.56672 Hartree 6022.84577 9687.98714 6523.38181 -316.52973 1153.57339 208.14112 E(xc) -2772.18427 -2773.85908 -2771.80489 0.98924 5.78274 4.87101 Local -10861.74664-18554.60800-12233.92682 536.98935 -3340.92978 -1243.82090 n-local -1259.41826 -1258.23967 -1257.40070 -8.20123 0.05361 -5.10796 augment 137.10360 139.43539 140.84059 -0.35851 2.29334 0.26288 Kinetic 11608.81981 11699.11738 11660.90258 -16.89223 -80.35114 -75.16743 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -21.9792858 -18.2096351 -20.8735360 2.2634585 -1.5280252 3.7454234 in kB -14.3345417 -11.8760352 -13.6133892 1.4761917 -0.9965538 2.4427058 external PRESSURE = -13.2746554 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.495E+02 -.122E+02 -.770E+02 0.531E+02 0.133E+02 0.792E+02 -.354E+01 -.116E+01 -.227E+01 -.132E-02 0.919E-03 -.511E-03 -.561E+02 0.713E+02 -.960E+02 0.566E+02 -.719E+02 0.966E+02 -.521E+00 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-0.006020 0.000022 9.78303 3.40565 3.06154 -0.001216 -0.002343 -0.003912 8.83530 4.05371 2.26165 -0.002243 -0.001257 -0.002004 7.77131 4.73959 2.85512 -0.000599 0.002267 0.003947 7.64345 4.78283 4.24221 -0.008218 -0.005456 0.007180 8.58587 4.11607 5.03882 -0.001224 0.005461 0.002322 9.64402 3.42766 4.45787 -0.003369 0.001121 -0.003428 5.40961 5.41191 5.41363 -0.008026 0.000469 0.003261 5.13448 6.55439 6.36082 -0.006944 0.000792 -0.002629 6.24403 7.40857 6.34698 -0.007942 0.002433 0.001059 7.18734 6.91691 5.31832 -0.004472 0.003260 0.002631 6.38961 8.49306 7.20932 -0.012111 0.001469 0.011316 5.31903 8.70485 8.06772 -0.001141 0.004218 -0.000654 4.16435 7.92016 8.03166 -0.001099 0.002359 0.002581 4.04035 6.81130 7.18989 0.004635 0.006711 -0.005151 3.16221 8.55051 8.94103 0.003286 -0.009141 -0.007117 5.12155 9.80800 9.03965 0.003911 0.001694 -0.008026 3.05794 10.84463 10.00919 0.005848 0.004171 -0.001023 1.69312 11.00141 9.74126 0.003598 0.004018 -0.000471 1.02699 12.17444 10.08979 -0.004886 -0.000450 -0.001757 1.73216 13.25616 10.62750 -0.011391 -0.011976 -0.009584 3.06202 13.05414 11.01483 -0.011614 0.005000 0.001715 3.71723 11.85491 10.73190 -0.005675 0.005172 0.001973 1.49175 3.65455 10.04822 0.004646 0.010711 -0.006853 0.09207 3.07568 10.19849 0.008712 -0.016671 0.007757 12.56553 3.60861 9.21214 0.002718 -0.000554 0.003139 12.96213 4.33216 8.13835 0.010002 -0.005617 -0.000247 0.90173 4.55255 7.86057 0.002196 0.007699 0.001475 1.85802 4.20396 8.75133 0.001239 -0.008706 -0.002509 11.07855 5.91038 7.93154 -0.001719 -0.004294 -0.002402 10.87052 7.03756 7.01599 -0.002951 0.012437 0.000487 11.51449 6.75290 5.80295 -0.004764 0.010404 -0.004856 12.30057 5.50686 5.98955 0.002430 -0.006734 -0.002331 11.38881 7.57979 4.68802 -0.005378 0.006891 0.005943 10.63165 8.72787 4.90414 0.003186 -0.000955 0.001639 10.10956 9.05893 6.15647 -0.004130 -0.009002 0.015131 10.18635 8.22029 7.25746 0.007072 0.009164 -0.001749 9.33525 10.30969 6.03384 -0.004526 -0.001579 0.011028 10.10047 9.71617 3.92712 0.001201 -0.002037 0.000919 8.61778 11.74849 4.15098 0.000915 0.009104 0.015045 7.82280 11.63969 3.00485 -0.001134 0.007374 0.014342 7.03127 12.71351 2.59394 0.003075 0.002081 0.000562 7.03605 0.36344 3.34032 0.005552 0.004606 -0.004159 7.87760 0.48680 4.45244 -0.004391 -0.002384 -0.006175 8.66755 12.96088 4.85314 -0.007489 0.003337 0.002417 5.58639 1.72901 1.94603 0.000638 -0.002522 -0.005364 4.40109 2.46328 2.05368 0.012061 -0.000988 -0.001249 3.75868 2.87968 0.88994 0.009932 -0.002278 0.003733 4.27948 2.55890 13.10295 -0.008861 -0.003140 0.008775 5.46145 1.82271 13.01924 -0.015548 0.007455 0.003790 6.13393 1.41440 0.69994 -0.006196 0.004422 0.006588 12.06299 6.91672 10.95428 0.015029 -0.003412 0.008612 3.39495 8.53821 1.84225 -0.012842 0.000403 -0.005321 6.18525 2.16197 8.83946 0.004652 0.003729 0.013506 8.41091 7.47500 12.34392 -0.013122 -0.007451 0.007865 13.38860 13.08075 4.39343 0.004296 -0.001008 0.002367 12.28284 1.06114 10.90135 0.013794 -0.003270 -0.000802 6.72140 5.66270 4.90329 -0.019884 -0.007277 -0.001211 3.76298 9.72034 9.47356 0.003268 -0.010632 -0.006946 12.04745 5.07557 7.33818 -0.006436 -0.012243 -0.007665 9.31073 10.62760 4.67169 0.001919 -0.009232 -0.004266 3.78665 11.16688 6.71576 0.006113 0.009541 0.017306 12.18794 4.89831 12.10771 0.003217 -0.009874 0.007830 12.52814 9.01883 10.07566 0.012786 -0.000291 0.009448 3.10149 6.28921 2.45162 -0.010953 0.001415 -0.005429 3.31860 10.53477 0.60393 0.000072 -0.003747 0.002743 12.25092 11.52324 12.64312 -0.002490 -0.000373 0.006688 7.76663 1.07061 10.19512 -0.003338 -0.028118 -0.006581 4.79696 3.83632 7.97614 0.002497 0.003480 0.001758 9.76125 5.78132 13.27943 -0.002758 -0.014180 -0.011264 6.48840 8.44397 11.38209 0.015484 0.029081 -0.005870 10.92921 2.78712 2.61285 0.000376 0.000718 -0.002643 11.95060 11.34842 5.05155 -0.002151 -0.005128 -0.005495 1.50345 1.27081 4.57424 -0.001831 -0.005128 0.001764 10.35598 13.37588 10.32000 -0.002045 -0.005273 -0.018161 2.25489 3.72326 11.01826 0.011077 -0.010613 -0.009558 1.23605 1.01143 10.82975 -0.000998 -0.007423 0.005868 4.70762 4.46552 5.12504 -0.002416 -0.015004 -0.009526 8.18080 7.47567 4.87437 0.007584 0.008602 0.005556 2.02389 8.15183 9.15859 0.002251 -0.012439 -0.014163 5.93702 10.64518 9.37922 -0.011393 0.014823 0.004233 6.20860 1.43693 3.14805 0.009837 -0.000820 -0.002332 10.52293 5.70314 9.00914 0.008544 -0.008935 0.006084 13.04600 4.94255 5.20858 0.009822 -0.016320 0.007294 8.78151 10.92548 6.94120 -0.013913 0.017628 -0.001556 10.24383 9.73804 2.71966 0.000881 -0.002257 -0.001299 1.34652 9.95226 11.91742 0.006895 -0.011254 0.008620 1.04977 5.30331 0.47210 -0.000203 0.010740 -0.002371 5.22800 10.41043 2.41010 -0.009748 -0.003838 0.013756 5.38831 11.67966 4.53829 0.004266 0.007386 0.006763 2.22074 9.26867 6.19675 0.000741 0.016841 0.015198 2.07512 7.98734 4.07304 0.011742 0.020691 0.004258 6.50493 11.64203 6.71098 -0.010962 0.004567 -0.000290 7.52093 0.09326 7.71716 -0.013049 0.012450 0.014134 3.60296 1.73062 8.49575 0.027849 -0.007957 0.001487 2.58333 13.22301 7.49753 0.005406 -0.004816 -0.010303 5.37230 6.21419 9.67893 0.024865 -0.005420 0.008576 8.93808 3.32693 11.86589 -0.022205 0.000291 -0.016436 10.29327 7.73313 0.77258 -0.009070 0.003941 -0.013661 12.02690 9.47745 0.85026 -0.004865 0.006151 -0.007462 10.13830 11.53070 11.04112 0.012617 -0.011136 0.008093 8.40743 9.77679 10.92972 0.009015 -0.005895 -0.004658 1.24618 11.89999 0.10467 -0.001452 -0.007518 -0.002369 1.81054 12.59853 2.41991 -0.004398 -0.004049 0.001024 11.07711 13.13495 3.24756 0.002316 -0.001118 -0.002301 10.51507 12.33946 0.97789 -0.004689 -0.003794 -0.003121 1.47396 1.84254 7.60231 -0.003691 -0.003965 0.002644 10.92764 12.28696 7.71197 0.007909 0.006083 -0.012347 9.80620 1.12059 11.93984 0.001747 0.003755 -0.002410 9.15992 1.90117 0.70897 -0.001771 0.003989 0.000468 13.28384 2.69364 1.64249 -0.001631 0.001899 0.002622 0.48536 1.86520 12.88647 -0.001105 0.001598 0.000002 8.96305 4.08948 1.18307 0.000203 0.002397 -0.003243 7.05595 5.27582 2.22952 -0.001047 0.000426 0.009338 8.49775 4.16209 6.12688 -0.004099 0.001776 -0.005396 10.39152 2.92071 5.07048 -0.002664 0.004323 -0.009403 7.26448 9.14359 7.21477 -0.019719 -0.002792 0.005130 3.14426 6.19395 7.17599 0.012794 0.000808 -0.006389 1.11438 10.19937 9.28920 0.006064 0.012152 -0.000259 13.42806 12.19587 9.92817 0.006784 0.016646 0.003687 3.59518 0.31457 11.53173 -0.007594 0.009717 -0.005904 4.75655 11.73631 11.02726 -0.009548 -0.009552 -0.014709 13.23058 3.37408 11.20853 0.001292 0.012206 -0.002371 11.50909 3.44308 9.41990 -0.002379 0.004889 -0.006289 1.17547 5.03442 6.92157 -0.002741 -0.001173 -0.004757 2.91081 4.42026 8.57297 -0.005715 -0.009513 -0.007610 11.82055 7.33097 3.71745 -0.004453 -0.002288 0.018597 9.73607 8.46409 8.22080 0.006077 -0.000131 -0.021450 7.79629 10.70249 2.44876 0.008616 0.004858 0.016185 6.37753 12.59833 1.73024 0.002529 0.009264 0.009774 7.86865 1.42430 5.00638 -0.001911 -0.020012 -0.014972 9.29710 13.05624 5.73637 -0.006621 -0.015124 -0.017240 4.01515 2.71416 3.04272 0.008623 -0.003475 0.009187 2.84292 3.46866 0.96941 0.014684 -0.010642 0.007020 5.87860 1.54942 12.04970 -0.002808 -0.010143 0.006480 7.06990 0.86358 0.61922 0.003377 -0.010759 0.001452 11.27967 6.66348 10.34202 0.026140 -0.003820 0.023076 3.75869 2.88611 12.20445 0.007733 -0.003896 0.013805 ----------------------------------------------------------------------------------- total drift: -0.029581 -0.023120 0.027078 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6301731773 eV energy without entropy= -1428.6796944770 energy(sigma->0) = -1428.64668028 d Force = 0.5508131E-03[ 0.432E-03, 0.670E-03] d Energy = 0.5526629E-03-0.185E-05 d Force =-0.1658312E+01[-0.166E+01,-0.166E+01] d Ewald =-0.1658311E+01-0.773E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000553 1 .order -0.000551 -0.000670 -0.000432 (g-gl).g = 0.175E-02 g.g = 0.353E-02 gl.gl = 0.502E-02 g(Force) = 0.353E-02 g(Stress)= 0.000E+00 ortho =-0.855E-04 gamma = 0.34899 trial = 0.19147 opt step = 0.53841 (harmonic = 0.53841) maximal distance =0.00163006 next E = -1428.630562 (d E = -0.00094) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1495910E-03 (-0.1329133E-01) number of electron 692.0000089 magnetization augmentation part 29.4996669 magnetization free energy = -0.142863032868E+04 energy without entropy= -0.142867977967E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 2) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) :-0.2214621E-03 (-0.2944180E-03) number of electron 692.0000089 magnetization augmentation part 29.4993061 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9506 0.9506 free energy = -0.142863055015E+04 energy without entropy= -0.142868000790E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 3) --------------------------------------- eigenvalue-minimisations : 1068 total energy-change (2. order) : 0.2003523E-04 (-0.9858954E-05) number of electron 692.0000089 magnetization augmentation part 29.4996201 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4354 0.9719 1.8989 free energy = -0.142863053011E+04 energy without entropy= -0.142868002373E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 4) --------------------------------------- eigenvalue-minimisations : 948 total energy-change (2. order) : 0.3254398E-05 (-0.4206115E-05) number of electron 692.0000089 magnetization augmentation part 29.4996201 magnetization free energy = -0.142863052686E+04 energy without entropy= -0.142868000139E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1535 2 -55.2429 3 -55.2603 4 -57.1714 5 -55.1049 6 -55.3084 7 -55.3259 8 -55.2107 9 -57.2454 10 -57.2639 11 -55.3595 12 -54.4423 13 -54.3232 14 -55.8754 15 -54.3805 16 -54.4961 17 -55.6927 18 -54.2682 19 -54.3707 20 -55.4205 21 -54.4225 22 -54.2579 23 -57.4347 24 -55.5444 25 -55.5410 26 -57.4769 27 -55.4444 28 -55.5493 29 -55.5157 30 -55.3655 31 -57.4115 32 -57.4619 33 -55.3408 34 -54.1414 35 -54.0910 36 -55.4507 37 -53.9027 38 -54.1609 39 -55.5927 40 -54.1581 41 -54.3240 42 -55.2720 43 -54.2832 44 -54.1429 45 -57.3179 46 -55.3483 47 -55.4286 48 -57.3119 49 -55.2976 50 -55.4977 51 -55.2704 52 -55.2169 53 -56.9571 54 -57.5095 55 -55.3922 56 -54.2227 57 -54.3101 58 -55.7203 59 -54.1975 60 -54.2934 61 -55.9971 62 -54.4015 63 -54.5765 64 -55.4219 65 -54.6803 66 -54.5247 67 -57.2321 68 -55.4086 69 -55.4056 70 -57.2928 71 -55.2472 72 -55.3510 73 -55.3991 74 -55.3306 75 -57.3361 76 -57.1868 77 -55.3268 78 -54.1873 79 -54.2416 80 -55.7697 81 -54.1530 82 -54.2038 83 -56.4635 84 -55.0505 85 -55.0506 86 -56.0640 87 -55.1963 88 -54.6350 89 -57.8820 90 -55.6116 91 -55.6187 92 -57.7324 93 -55.4279 94 -55.4536 95 -55.4347 96 -55.4127 97 -57.3600 98 -57.3067 99 -55.4700 100 -54.5633 101 -54.4498 102 -55.8835 103 -54.3357 104 -54.5409 105 -55.4803 106 -53.8089 107 -53.8678 108 -53.6688 109 -53.9957 110 -54.0636 111 -70.2766 112 -70.6213 113 -70.9179 114 -70.8862 115 -70.6995 116 -70.5766 117 -70.6032 118 -70.7048 119 -71.2019 120 -70.8082 121 -77.2598 122 -75.8422 123 -75.8111 124 -75.9439 125 -75.9974 126 -76.8722 127 -76.1059 128 -76.1976 129 -76.1465 130 -76.1637 131 -77.3143 132 -76.0925 133 -75.9460 134 -75.5363 135 -75.7665 136 -77.1953 137 -75.8648 138 -76.0276 139 -76.0218 140 -75.8929 141 -77.1422 142 -76.7002 143 -76.4541 144 -76.0748 145 -75.9958 146 -37.9595 147 -38.1122 148 -37.6247 149 -37.6288 150 -37.7517 151 -37.7650 152 -37.4823 153 -37.5151 154 -37.7532 155 -37.6580 156 -38.4105 157 -38.2208 158 -37.2919 159 -37.4211 160 -36.9667 161 -37.2933 162 -37.3431 163 -37.4340 164 -37.5897 165 -37.4521 166 -38.3000 167 -38.1264 168 -37.2558 169 -37.7285 170 -37.4205 171 -37.4485 172 -37.6337 173 -37.7318 174 -38.0399 175 -37.8735 176 -38.1831 177 -38.2729 178 -37.2740 179 -37.6887 180 -37.3824 181 -37.2152 182 -37.8827 183 -38.1221 184 -38.1933 185 -37.7539 186 -38.3356 187 -38.3714 188 -37.7117 189 -37.7621 190 -37.6131 191 -37.8268 192 -36.8986 193 -37.0540 194 -37.3485 195 -37.5848 196 -39.8522 197 -36.8253 E-fermi : -0.4084 XC(G=0): -7.3487 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9904 2.00000 2 -22.6518 2.00000 3 -22.6405 2.00000 4 -22.6278 2.00000 5 -22.6237 2.00000 6 -22.5760 2.00000 7 -22.5526 2.00000 8 -22.5377 2.00000 9 -22.4704 2.00000 10 -22.4432 2.00000 11 -22.4067 2.00000 12 -22.3907 2.00000 13 -22.3578 2.00000 14 -22.2826 2.00000 15 -22.2196 2.00000 16 -22.1097 2.00000 17 -22.0870 2.00000 18 -21.9882 2.00000 19 -21.9289 2.00000 20 -21.8905 2.00000 21 -21.8872 2.00000 22 -21.8762 2.00000 23 -21.7956 2.00000 24 -21.7309 2.00000 25 -21.5003 2.00000 26 -20.2728 2.00000 27 -19.9481 2.00000 28 -19.8879 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0.60402 -0.008037 -0.028110 0.003993 12.25071 11.52301 12.64320 0.002726 0.003472 0.001620 7.76670 1.07036 10.19555 0.001060 -0.031588 -0.003806 4.79726 3.83609 7.97647 -0.004877 0.006316 -0.006446 9.76129 5.78097 13.27902 -0.028048 -0.000045 -0.030307 6.48890 8.44416 11.38094 0.015403 0.025034 -0.005305 10.92889 2.78727 2.61268 0.003554 0.000146 0.000444 11.95046 11.34824 5.05139 0.010665 0.019240 0.003020 1.50371 1.27047 4.57405 -0.010965 -0.011179 0.009763 10.35611 13.37543 10.31996 0.015062 0.003479 -0.019158 2.25512 3.72211 11.01757 0.010764 -0.002362 -0.013492 1.23615 1.01113 10.82945 -0.012675 0.006554 0.001461 4.70747 4.46576 5.12506 -0.030011 -0.048094 -0.016634 8.18050 7.47569 4.87489 0.031631 0.019020 -0.007460 2.02406 8.15205 9.15830 -0.023885 -0.021100 -0.007527 5.93665 10.64548 9.37903 -0.001125 0.020573 0.005118 6.20912 1.43669 3.14809 0.008024 0.000171 -0.006039 10.52317 5.70351 9.00922 0.000980 -0.013254 0.020069 13.04590 4.94263 5.20850 0.004150 -0.010586 0.011659 8.78130 10.92538 6.94128 -0.028817 0.036358 0.022382 10.24393 9.73819 2.72004 0.000981 -0.003214 -0.004243 1.34667 9.95196 11.91748 0.007540 -0.010006 0.008640 1.05000 5.30346 0.47251 0.000068 0.009107 -0.001225 5.22782 10.41023 2.41034 -0.007550 -0.002770 0.010343 5.38909 11.68027 4.53823 -0.016715 -0.017070 0.003222 2.22090 9.26972 6.19752 0.018067 0.021976 -0.006634 2.07511 7.98795 4.07384 0.015529 0.024753 0.003652 6.50529 11.64266 6.71132 -0.004826 -0.003331 -0.003411 7.52073 0.09392 7.71817 -0.009148 0.010877 0.012911 3.60316 1.73082 8.49607 0.022410 -0.001155 0.005321 2.58375 13.22339 7.49744 -0.012945 -0.007248 -0.010202 5.37275 6.21412 9.67856 0.019935 -0.002330 0.004836 8.93780 3.32689 11.86592 -0.013891 -0.003893 -0.011129 10.29315 7.73268 0.77227 -0.008909 0.010598 -0.018845 12.02644 9.47743 0.85035 -0.003517 0.006141 -0.006732 10.13827 11.53041 11.04085 0.014889 -0.009619 0.007961 8.40792 9.77586 10.92920 0.008187 -0.001750 -0.007900 1.24611 11.89944 0.10472 -0.003500 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11.02648 -0.000905 -0.006711 -0.010177 13.23056 3.37404 11.20825 0.002768 0.012948 -0.000103 11.50894 3.44306 9.41965 -0.002657 0.005379 -0.006993 1.17527 5.03447 6.92117 -0.003434 -0.003734 0.001021 2.91065 4.41968 8.57235 0.000859 -0.008148 -0.008312 11.82023 7.33109 3.71763 -0.003465 -0.001939 0.014950 9.73596 8.46411 8.22063 -0.001245 0.004120 -0.003161 7.79637 10.70203 2.44900 0.009500 0.012649 0.021797 6.37802 12.59826 1.73064 -0.009315 0.005649 -0.006833 7.86935 1.42379 5.00652 -0.003923 -0.005973 -0.008285 9.29704 13.05527 5.73618 0.002272 -0.009447 -0.002573 4.01589 2.71391 3.04321 0.013119 -0.005851 -0.001249 2.84361 3.46873 0.97011 0.013707 -0.010580 0.008467 5.87846 1.54916 12.04986 -0.006216 -0.008337 0.009085 7.07019 0.86284 0.61900 -0.014077 0.000423 0.002534 11.28025 6.66314 10.34245 0.015993 -0.006511 0.015174 3.75870 2.88583 12.20506 0.003773 -0.001808 0.011741 ----------------------------------------------------------------------------------- total drift: -0.036739 -0.020892 0.034606 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6305268567 eV energy without entropy= -1428.6800013885 energy(sigma->0) = -1428.64701837 d Force = 0.3400276E-03[-0.102E-03, 0.782E-03] d Energy = 0.3536793E-03-0.137E-04 d Force =-0.3007002E+01[-0.301E+01,-0.301E+01] d Ewald =-0.3007001E+01-0.753E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.3743924E-03 (-0.3596333E-02) number of electron 692.0000089 magnetization augmentation part 29.5002445 magnetization free energy = -0.142863090450E+04 energy without entropy= -0.142868043715E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 2) --------------------------------------- eigenvalue-minimisations : 1036 total energy-change (2. order) :-0.6413652E-04 (-0.8059453E-04) number of electron 692.0000089 magnetization augmentation part 29.5001424 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9479 0.9479 free energy = -0.142863096864E+04 energy without entropy= -0.142868048302E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 3) --------------------------------------- eigenvalue-minimisations : 716 total energy-change (2. order) : 0.5062706E-05 (-0.2123079E-05) number of electron 692.0000089 magnetization augmentation part 29.5001424 magnetization free energy = -0.142863096358E+04 energy without entropy= -0.142868050623E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1542 2 -55.2425 3 -55.2594 4 -57.1713 5 -55.1042 6 -55.3079 7 -55.3254 8 -55.2105 9 -57.2459 10 -57.2650 11 -55.3604 12 -54.4425 13 -54.3239 14 -55.8758 15 -54.3806 16 -54.4959 17 -55.6928 18 -54.2683 19 -54.3704 20 -55.4201 21 -54.4225 22 -54.2579 23 -57.4352 24 -55.5449 25 -55.5416 26 -57.4769 27 -55.4447 28 -55.5495 29 -55.5161 30 -55.3658 31 -57.4117 32 -57.4619 33 -55.3400 34 -54.1411 35 -54.0905 36 -55.4506 37 -53.9027 38 -54.1606 39 -55.5923 40 -54.1579 41 -54.3236 42 -55.2714 43 -54.2831 44 -54.1428 45 -57.3180 46 -55.3481 47 -55.4284 48 -57.3118 49 -55.2974 50 -55.4974 51 -55.2703 52 -55.2167 53 -56.9573 54 -57.5089 55 -55.3918 56 -54.2227 57 -54.3101 58 -55.7202 59 -54.1972 60 -54.2928 61 -55.9971 62 -54.4017 63 -54.5767 64 -55.4220 65 -54.6803 66 -54.5245 67 -57.2325 68 -55.4095 69 -55.4064 70 -57.2926 71 -55.2475 72 -55.3514 73 -55.3996 74 -55.3311 75 -57.3358 76 -57.1868 77 -55.3257 78 -54.1869 79 -54.2411 80 -55.7686 81 -54.1520 82 -54.2025 83 -56.4638 84 -55.0510 85 -55.0511 86 -56.0642 87 -55.1970 88 -54.6356 89 -57.8817 90 -55.6122 91 -55.6191 92 -57.7323 93 -55.4278 94 -55.4541 95 -55.4354 96 -55.4133 97 -57.3605 98 -57.3069 99 -55.4699 100 -54.5633 101 -54.4499 102 -55.8841 103 -54.3360 104 -54.5408 105 -55.4812 106 -53.8092 107 -53.8676 108 -53.6691 109 -53.9958 110 -54.0643 111 -70.2760 112 -70.6223 113 -70.9182 114 -70.8852 115 -70.6979 116 -70.5763 117 -70.6043 118 -70.7049 119 -71.2012 120 -70.8095 121 -77.2583 122 -75.8446 123 -75.8123 124 -75.9445 125 -75.9999 126 -76.8725 127 -76.1068 128 -76.1969 129 -76.1477 130 -76.1642 131 -77.3137 132 -76.0939 133 -75.9468 134 -75.5377 135 -75.7665 136 -77.1903 137 -75.8635 138 -76.0260 139 -76.0203 140 -75.8929 141 -77.1429 142 -76.6990 143 -76.4543 144 -76.0751 145 -75.9953 146 -37.9589 147 -38.1122 148 -37.6256 149 -37.6295 150 -37.7510 151 -37.7649 152 -37.4827 153 -37.5156 154 -37.7538 155 -37.6571 156 -38.4117 157 -38.2222 158 -37.2917 159 -37.4205 160 -36.9676 161 -37.2929 162 -37.3432 163 -37.4338 164 -37.5895 165 -37.4519 166 -38.2990 167 -38.1274 168 -37.2560 169 -37.7283 170 -37.4200 171 -37.4478 172 -37.6333 173 -37.7320 174 -38.0402 175 -37.8735 176 -38.1834 177 -38.2731 178 -37.2740 179 -37.6890 180 -37.3813 181 -37.2136 182 -37.8827 183 -38.1221 184 -38.1940 185 -37.7549 186 -38.3361 187 -38.3730 188 -37.7118 189 -37.7616 190 -37.6143 191 -37.8276 192 -36.8987 193 -37.0547 194 -37.3478 195 -37.5846 196 -39.8531 197 -36.8264 E-fermi : -0.4086 XC(G=0): -7.3486 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band 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-------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011 13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015 -0.001 -0.001 -4.305 0.005 -0.003 8.424 -0.008 0.004 -0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004 -0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398 0.004 0.006 8.424 -0.008 0.004 -18.616 0.013 -0.004 0.007 0.009 -0.008 8.402 -0.004 0.013 -18.583 0.011 0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.575 total augmentation occupancy for first ion, spin component: 1 9.117 -4.353 -0.453 -0.034 -0.312 -0.106 -0.004 -0.069 -4.353 2.230 0.287 0.054 0.239 0.067 0.003 0.045 -0.453 0.287 1.889 -0.197 0.245 0.204 -0.039 0.035 -0.034 0.054 -0.197 1.396 0.210 -0.039 0.118 0.027 -0.312 0.239 0.245 0.210 1.525 0.034 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0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -21.6927432 -17.9533324 -20.6071123 2.2956040 -1.4793616 3.8101486 in kB -14.1476631 -11.7088787 -13.4396319 1.4971565 -0.9648162 2.4849185 external PRESSURE = -13.0987246 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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energy without entropy= -1428.6805062313 energy(sigma->0) = -1428.64747780 d Force = 0.4309289E-03[ 0.372E-03, 0.490E-03] d Energy = 0.4367206E-03-0.579E-05 d Force =-0.1797519E+01[-0.180E+01,-0.180E+01] d Ewald =-0.1797519E+01-0.227E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000437 1 .order -0.000431 -0.000490 -0.000372 (g-gl).g = 0.469E-02 g.g = 0.434E-02 gl.gl = 0.353E-02 g(Force) = 0.434E-02 g(Stress)= 0.000E+00 ortho =-0.294E-03 gamma = 1.32787 trial = 0.12402 opt step = 0.49609 (harmonic = 0.51275) maximal distance =0.00252032 next E = -1428.631540 (d E = -0.00101) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.5264390E-04 (-0.3213006E-01) number of electron 692.0000090 magnetization augmentation part 29.5021181 magnetization free energy = -0.142863091600E+04 energy without entropy= -0.142868048252E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 2) --------------------------------------- eigenvalue-minimisations : 1044 total energy-change (2. order) :-0.5426401E-03 (-0.6985005E-03) number of electron 692.0000090 magnetization augmentation part 29.5020437 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9747 0.9747 free energy = -0.142863145864E+04 energy without entropy= -0.142868104538E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 3) --------------------------------------- eigenvalue-minimisations : 1060 total energy-change (2. order) : 0.4498588E-04 (-0.2116834E-04) number of electron 692.0000090 magnetization augmentation part 29.5023237 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4627 0.9914 1.9340 free energy = -0.142863141365E+04 energy without entropy= -0.142868104824E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 4) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) : 0.1648354E-05 (-0.9658983E-05) number of electron 692.0000090 magnetization augmentation part 29.5023237 magnetization free energy = -0.142863141200E+04 energy without entropy= -0.142868106659E+04 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units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3791.07379 155.08651 -2979.56458 -192.66574 2258.00706 1118.31246 Hartree 6027.32870 9693.94353 6522.64993 -315.65401 1153.29225 210.69896 E(xc) -2772.32392 -2773.97618 -2771.93264 0.98946 5.78391 4.87286 Local -10868.69986-18568.88061-12232.22162 535.00005 -3340.57151 -1249.98445 n-local -1259.59806 -1258.43131 -1257.59559 -8.20194 0.07148 -5.12764 augment 137.10770 139.40643 140.83098 -0.35536 2.29207 0.25859 Kinetic 11610.01935 11699.48184 11661.75438 -16.80284 -80.43951 -75.05483 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -21.4255071 -17.5554013 -20.2647457 2.3096182 -1.5642460 3.9759518 in kB -13.9733760 -11.4493544 -13.2163458 1.5062964 -1.0201764 2.5930527 external PRESSURE = -12.8796921 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.496E+02 -.122E+02 -.772E+02 0.532E+02 0.134E+02 0.795E+02 -.354E+01 -.115E+01 -.227E+01 -.163E-02 -.471E-02 0.360E-03 -.563E+02 0.714E+02 -.961E+02 0.568E+02 -.720E+02 0.967E+02 -.512E+00 0.643E+00 -.584E+00 -.192E-02 -.186E-02 -.856E-03 -.522E+02 -.253E+02 -.192E+02 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3.06108 13.05444 11.01393 -0.000325 -0.010317 -0.002062 3.71585 11.85513 10.73077 -0.002216 -0.009569 -0.004697 1.49229 3.65416 10.04627 -0.014659 -0.031268 0.018057 0.09227 3.07429 10.19815 -0.003506 0.048890 -0.015160 12.56533 3.60847 9.21171 0.010025 -0.002218 0.002679 12.96260 4.33203 8.13802 -0.017988 0.002117 0.003358 0.90173 4.55282 7.85996 0.001577 0.003538 -0.011271 1.85809 4.20264 8.74985 -0.003988 0.009309 -0.011880 11.07879 5.91101 7.93159 -0.007065 -0.002739 0.015670 10.87043 7.03901 7.01632 0.018583 -0.032408 0.005078 11.51399 6.75421 5.80304 0.007104 -0.015335 0.012070 12.30040 5.50746 5.98925 -0.003087 -0.005943 0.004232 11.38806 7.58084 4.68832 0.003504 -0.005797 0.009963 10.63145 8.72837 4.90482 -0.007772 0.002444 0.021309 10.10895 9.05878 6.15772 0.001474 0.020564 -0.023915 10.18646 8.22129 7.25829 0.012055 -0.013778 -0.012486 9.33451 10.30926 6.03494 -0.017513 0.012342 0.025819 10.10035 9.71587 3.92813 0.000002 0.004149 -0.010613 8.61795 11.74774 4.15252 -0.016430 -0.004146 -0.018767 7.82312 11.63895 3.00606 0.002868 -0.005779 0.006496 7.03225 12.71268 2.59438 0.013499 0.014384 0.019441 7.03751 0.36297 3.34049 -0.000068 -0.003962 -0.006278 7.87824 0.48626 4.45291 0.002263 -0.024434 -0.019859 8.66734 12.96017 4.85363 -0.002145 -0.014564 -0.003547 5.58740 1.72740 1.94612 0.007860 0.003491 0.012758 4.40305 2.46247 2.05444 -0.004736 0.004444 0.027894 3.75995 2.87912 0.89171 -0.000261 0.001631 0.007794 4.27873 2.55805 13.10463 0.008689 -0.003741 -0.002303 5.46022 1.82221 13.01981 0.023982 -0.016850 0.007433 6.13396 1.41338 0.70007 0.021172 -0.016403 -0.020197 12.06410 6.91558 10.95547 0.002282 -0.009032 0.007173 3.39358 8.53934 1.84271 0.011960 0.008446 0.022386 6.18569 2.16206 8.84193 -0.005860 -0.010504 -0.002660 8.41039 7.47444 12.34237 0.006970 0.014956 0.012964 13.38865 13.08043 4.39328 -0.001298 -0.005215 -0.000222 12.28405 1.06063 10.90104 -0.029909 0.000228 0.000197 6.71984 5.66250 4.90354 0.000288 0.018963 0.010369 3.76297 9.72021 9.47205 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4.70645 4.46506 5.12470 0.026741 0.037586 0.014877 8.18067 7.47619 4.87570 -0.037350 -0.025182 0.019035 2.02382 8.15196 9.15756 0.009356 -0.008824 -0.012977 5.93593 10.64656 9.37879 -0.011422 0.000805 -0.007240 6.21029 1.43623 3.14802 0.005538 0.002121 -0.007243 10.52366 5.70389 9.00983 0.015461 -0.006426 -0.017679 13.04581 4.94254 5.20863 0.002633 -0.005712 0.006883 8.78021 10.92605 6.94198 0.007272 -0.005757 -0.028376 10.24414 9.73841 2.72065 0.001875 -0.005501 -0.001898 1.34714 9.95114 11.91779 0.007645 -0.007055 0.007268 1.05044 5.30397 0.47326 -0.000384 0.008231 -0.001177 5.22730 10.40977 2.41106 0.002616 0.001463 -0.003987 5.39018 11.68101 4.53819 -0.020536 -0.024101 -0.002817 2.22165 9.27224 6.19881 0.025139 0.020921 -0.020913 2.07545 7.98970 4.07546 0.009514 0.019659 0.000786 6.50586 11.64377 6.71187 0.000347 -0.010751 -0.006057 7.52014 0.09543 7.72041 0.006619 0.006697 0.010359 3.60407 1.73117 8.49681 0.011381 0.006698 0.009447 2.58424 13.22392 7.49702 -0.008379 -0.005134 -0.008859 5.37408 6.21393 9.67796 0.007922 0.007953 -0.002658 8.93692 3.32670 11.86571 0.001113 -0.012902 -0.001922 10.29269 7.73208 0.77125 -0.006662 0.013249 -0.017810 12.02549 9.47754 0.85037 -0.003240 0.005120 -0.007228 10.13857 11.52963 11.04053 0.016766 0.001282 -0.000479 8.40907 9.77406 10.92803 0.012542 0.005721 -0.009440 1.24589 11.89823 0.10476 -0.003746 -0.005558 -0.005332 1.81014 12.59820 2.41962 0.001948 -0.005255 -0.001256 11.07728 13.13536 3.24711 -0.002044 0.000721 0.002330 10.51455 12.33909 0.97766 0.001554 -0.001809 -0.000116 1.47376 1.84218 7.60189 -0.009814 -0.006951 0.003481 10.92798 12.28712 7.71140 -0.002212 -0.001559 -0.010609 9.80597 1.12084 11.93949 -0.000225 -0.000099 -0.008138 9.15929 1.90145 0.70850 0.005611 0.003192 -0.005793 13.28329 2.69357 1.64280 -0.010058 -0.001249 -0.004817 0.48493 1.86519 12.88657 0.000286 0.000322 0.001315 8.96148 4.09010 1.18283 0.000256 0.002799 -0.000164 7.05514 5.27718 2.23042 -0.001220 -0.000708 0.007974 8.49730 4.16264 6.12648 -0.001787 0.000461 0.007564 10.39093 2.92123 5.06977 0.000845 0.002584 -0.006640 7.26314 9.14391 7.21509 -0.004601 0.007439 0.005538 3.14424 6.19441 7.17622 0.006480 0.000082 -0.005036 1.11310 10.19974 9.28861 0.005357 0.007129 -0.003760 13.42795 12.19710 9.92701 -0.016790 0.011717 -0.000099 3.59533 0.31455 11.53050 -0.017132 0.008024 -0.007970 4.75496 11.73450 11.02473 0.002349 0.000664 -0.004911 13.23060 3.37427 11.20771 0.006455 0.011584 -0.000869 11.50859 3.44315 9.41900 0.003705 0.005643 -0.006922 1.17481 5.03448 6.92043 -0.001555 -0.003583 0.002947 2.91036 4.41837 8.57098 0.012975 -0.006223 -0.009439 11.81954 7.33126 3.71834 0.000466 -0.001762 0.002781 9.73572 8.46423 8.22023 -0.008579 0.009668 0.016958 7.79675 10.70146 2.44999 0.007823 0.011165 0.020215 6.37871 12.59827 1.73122 -0.008753 0.003328 -0.007636 7.87058 1.42268 5.00660 -0.006541 0.012252 0.000755 9.29698 13.05320 5.73576 0.009892 0.001584 0.014925 4.01759 2.71329 3.04412 0.014069 -0.004822 -0.002121 2.84523 3.46861 0.97164 -0.002145 -0.001083 0.011521 5.87805 1.54846 12.05037 -0.012725 -0.004793 0.010728 7.07039 0.86146 0.61865 -0.024713 0.008203 0.000646 11.28173 6.66235 10.34361 -0.004379 -0.012754 0.000425 3.75882 2.88525 12.20649 -0.009871 0.005040 -0.002936 ----------------------------------------------------------------------------------- total drift: -0.025230 -0.014698 0.036003 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6314120019 eV energy without entropy= -1428.6810665869 energy(sigma->0) = -1428.64796353 d Force = 0.3931089E-03[-0.329E-03, 0.111E-02] d Energy = 0.4484246E-03-0.553E-04 d Force =-0.5394992E+01[-0.540E+01,-0.539E+01] d Ewald =-0.5394992E+01 0.489E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.1064473E-04 (-0.1654539E-02) number of electron 692.0000089 magnetization augmentation part 29.5018715 magnetization free energy = -0.142863140301E+04 energy without entropy= -0.142868111843E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 2) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) :-0.2540834E-04 (-0.3627282E-04) number of electron 692.0000089 magnetization augmentation part 29.5017899 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9457 0.9457 free energy = -0.142863142841E+04 energy without entropy= -0.142868114365E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 3) --------------------------------------- eigenvalue-minimisations : 564 total energy-change (2. order) : 0.3403926E-05 (-0.1108532E-05) number of electron 692.0000089 magnetization augmentation part 29.5017899 magnetization free energy = -0.142863142501E+04 energy without entropy= -0.142868115209E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2403 3 -55.2569 4 -57.1711 5 -55.1026 6 -55.3055 7 -55.3232 8 -55.2089 9 -57.2448 10 -57.2643 11 -55.3592 12 -54.4411 13 -54.3234 14 -55.8746 15 -54.3801 16 -54.4952 17 -55.6909 18 -54.2666 19 -54.3682 20 -55.4181 21 -54.4206 22 -54.2563 23 -57.4351 24 -55.5446 25 -55.5412 26 -57.4765 27 -55.4439 28 -55.5489 29 -55.5154 30 -55.3648 31 -57.4124 32 -57.4619 33 -55.3396 34 -54.1415 35 -54.0907 36 -55.4510 37 -53.9024 38 -54.1600 39 -55.5931 40 -54.1583 41 -54.3239 42 -55.2717 43 -54.2835 44 -54.1434 45 -57.3181 46 -55.3472 47 -55.4277 48 -57.3116 49 -55.2968 50 -55.4963 51 -55.2692 52 -55.2157 53 -56.9574 54 -57.5069 55 -55.3918 56 -54.2232 57 -54.3106 58 -55.7204 59 -54.1974 60 -54.2927 61 -55.9981 62 -54.4029 63 -54.5777 64 -55.4234 65 -54.6811 66 -54.5253 67 -57.2333 68 -55.4105 69 -55.4074 70 -57.2942 71 -55.2475 72 -55.3513 73 -55.3995 74 -55.3311 75 -57.3335 76 -57.1858 77 -55.3225 78 -54.1841 79 -54.2375 80 -55.7649 81 -54.1492 82 -54.1995 83 -56.4648 84 -55.0514 85 -55.0523 86 -56.0649 87 -55.1977 88 -54.6356 89 -57.8819 90 -55.6129 91 -55.6199 92 -57.7336 93 -55.4278 94 -55.4545 95 -55.4359 96 -55.4128 97 -57.3603 98 -57.3070 99 -55.4688 100 -54.5625 101 -54.4491 102 -55.8834 103 -54.3349 104 -54.5392 105 -55.4810 106 -53.8090 107 -53.8673 108 -53.6690 109 -53.9959 110 -54.0644 111 -70.2746 112 -70.6218 113 -70.9179 114 -70.8844 115 -70.6958 116 -70.5759 117 -70.6075 118 -70.7039 119 -71.2015 120 -70.8103 121 -77.2578 122 -75.8467 123 -75.8166 124 -75.9452 125 -76.0024 126 -76.8755 127 -76.1061 128 -76.1963 129 -76.1520 130 -76.1644 131 -77.3153 132 -76.0965 133 -75.9484 134 -75.5395 135 -75.7673 136 -77.1837 137 -75.8597 138 -76.0246 139 -76.0163 140 -75.8914 141 -77.1439 142 -76.6974 143 -76.4556 144 -76.0725 145 -75.9952 146 -37.9578 147 -38.1108 148 -37.6264 149 -37.6275 150 -37.7491 151 -37.7658 152 -37.4835 153 -37.5155 154 -37.7536 155 -37.6560 156 -38.4150 157 -38.2257 158 -37.2923 159 -37.4206 160 -36.9698 161 -37.2916 162 -37.3437 163 -37.4342 164 -37.5898 165 -37.4516 166 -38.2975 167 -38.1287 168 -37.2561 169 -37.7277 170 -37.4198 171 -37.4469 172 -37.6338 173 -37.7322 174 -38.0414 175 -37.8754 176 -38.1853 177 -38.2738 178 -37.2722 179 -37.6884 180 -37.3795 181 -37.2118 182 -37.8842 183 -38.1224 184 -38.1944 185 -37.7569 186 -38.3392 187 -38.3762 188 -37.7114 189 -37.7618 190 -37.6171 191 -37.8285 192 -36.8982 193 -37.0577 194 -37.3471 195 -37.5827 196 -39.8549 197 -36.8304 E-fermi : -0.4093 XC(G=0): -7.3484 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9864 2.00000 2 -22.6417 2.00000 3 -22.6386 2.00000 4 -22.6259 2.00000 5 -22.6250 2.00000 6 -22.5810 2.00000 7 -22.5555 2.00000 8 -22.5366 2.00000 9 -22.4691 2.00000 10 -22.4462 2.00000 11 -22.4011 2.00000 12 -22.3971 2.00000 13 -22.3530 2.00000 14 -22.2902 2.00000 15 -22.2293 2.00000 16 -22.1064 2.00000 17 -22.0938 2.00000 18 -21.9828 2.00000 19 -21.9370 2.00000 20 -21.8976 2.00000 21 -21.8840 2.00000 22 -21.8613 2.00000 23 -21.7990 2.00000 24 -21.7456 2.00000 25 -21.5034 2.00000 26 -20.2705 2.00000 27 -19.9480 2.00000 28 -19.8886 2.00000 29 -19.8738 2.00000 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11.73471 11.02503 0.001832 -0.000707 -0.005911 13.23059 3.37423 11.20781 0.005950 0.011712 -0.000976 11.50865 3.44313 9.41911 0.002704 0.005632 -0.006982 1.17489 5.03448 6.92056 -0.001901 -0.003617 0.002672 2.91041 4.41860 8.57121 0.010879 -0.006692 -0.009318 11.81966 7.33123 3.71822 -0.000312 -0.001739 0.005003 9.73576 8.46421 8.22030 -0.007334 0.008756 0.013576 7.79668 10.70156 2.44982 0.008151 0.011291 0.020571 6.37859 12.59827 1.73112 -0.008694 0.003799 -0.007352 7.87037 1.42287 5.00659 -0.006088 0.009147 -0.000733 9.29699 13.05355 5.73583 0.008724 -0.000364 0.012203 4.01730 2.71339 3.04396 0.014078 -0.005029 -0.001952 2.84495 3.46863 0.97137 0.000604 -0.002629 0.011096 5.87812 1.54858 12.05028 -0.011729 -0.005441 0.010646 7.07036 0.86170 0.61871 -0.023124 0.006871 0.001051 11.28147 6.66249 10.34341 -0.000796 -0.011848 0.002983 3.75880 2.88535 12.20625 -0.007415 0.003682 -0.000069 ----------------------------------------------------------------------------------- total drift: -0.028661 -0.017596 0.024497 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6314250100 eV energy without entropy= -1428.6811520896 energy(sigma->0) = -1428.64800070 d Force = 0.2837702E-04[-0.181E-04, 0.748E-04] d Energy = 0.1300804E-04 0.154E-04 d Force = 0.1228737E+01[ 0.123E+01, 0.123E+01] d Ewald = 0.1228737E+01 0.120E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.4400453E-03 (-0.4205353E-02) number of electron 692.0000090 magnetization augmentation part 29.5021923 magnetization free energy = -0.142863186846E+04 energy without entropy= -0.142868164549E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 2) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) :-0.7519221E-04 (-0.9550768E-04) number of electron 692.0000090 magnetization augmentation part 29.5023164 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9221 0.9221 free energy = -0.142863194365E+04 energy without entropy= -0.142868173327E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 3) --------------------------------------- eigenvalue-minimisations : 836 total energy-change (2. order) : 0.7337803E-05 (-0.2689136E-05) number of electron 692.0000090 magnetization augmentation part 29.5023164 magnetization free energy = -0.142863193631E+04 energy without entropy= -0.142868174256E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2411 3 -55.2577 4 -57.1711 5 -55.1027 6 -55.3063 7 -55.3238 8 -55.2092 9 -57.2454 10 -57.2650 11 -55.3581 12 -54.4401 13 -54.3224 14 -55.8745 15 -54.3780 16 -54.4936 17 -55.6913 18 -54.2671 19 -54.3682 20 -55.4180 21 -54.4207 22 -54.2571 23 -57.4361 24 -55.5455 25 -55.5421 26 -57.4766 27 -55.4443 28 -55.5499 29 -55.5165 30 -55.3655 31 -57.4123 32 -57.4624 33 -55.3394 34 -54.1413 35 -54.0904 36 -55.4513 37 -53.9024 38 -54.1599 39 -55.5934 40 -54.1584 41 -54.3240 42 -55.2721 43 -54.2839 44 -54.1439 45 -57.3187 46 -55.3473 47 -55.4279 48 -57.3117 49 -55.2967 50 -55.4965 51 -55.2695 52 -55.2158 53 -56.9577 54 -57.5074 55 -55.3922 56 -54.2236 57 -54.3109 58 -55.7205 59 -54.1975 60 -54.2929 61 -55.9978 62 -54.4029 63 -54.5775 64 -55.4227 65 -54.6809 66 -54.5249 67 -57.2335 68 -55.4098 69 -55.4069 70 -57.2941 71 -55.2468 72 -55.3507 73 -55.3993 74 -55.3304 75 -57.3334 76 -57.1858 77 -55.3224 78 -54.1841 79 -54.2377 80 -55.7649 81 -54.1492 82 -54.1988 83 -56.4650 84 -55.0517 85 -55.0519 86 -56.0643 87 -55.1968 88 -54.6353 89 -57.8820 90 -55.6130 91 -55.6202 92 -57.7333 93 -55.4276 94 -55.4549 95 -55.4362 96 -55.4133 97 -57.3609 98 -57.3070 99 -55.4687 100 -54.5624 101 -54.4493 102 -55.8839 103 -54.3354 104 -54.5391 105 -55.4816 106 -53.8089 107 -53.8672 108 -53.6689 109 -53.9959 110 -54.0647 111 -70.2753 112 -70.6239 113 -70.9174 114 -70.8841 115 -70.6977 116 -70.5765 117 -70.6059 118 -70.7032 119 -71.2008 120 -70.8090 121 -77.2588 122 -75.8462 123 -75.8161 124 -75.9451 125 -76.0022 126 -76.8762 127 -76.1073 128 -76.1968 129 -76.1512 130 -76.1653 131 -77.3145 132 -76.0965 133 -75.9475 134 -75.5394 135 -75.7677 136 -77.1848 137 -75.8619 138 -76.0260 139 -76.0166 140 -75.8919 141 -77.1454 142 -76.6981 143 -76.4554 144 -76.0736 145 -75.9960 146 -37.9570 147 -38.1099 148 -37.6267 149 -37.6336 150 -37.7529 151 -37.7654 152 -37.4807 153 -37.5166 154 -37.7532 155 -37.6525 156 -38.4152 157 -38.2253 158 -37.2931 159 -37.4204 160 -36.9703 161 -37.2920 162 -37.3444 163 -37.4331 164 -37.5881 165 -37.4527 166 -38.2960 167 -38.1299 168 -37.2556 169 -37.7287 170 -37.4208 171 -37.4467 172 -37.6334 173 -37.7322 174 -38.0405 175 -37.8750 176 -38.1838 177 -38.2745 178 -37.2741 179 -37.6873 180 -37.3785 181 -37.2098 182 -37.8836 183 -38.1215 184 -38.1959 185 -37.7565 186 -38.3392 187 -38.3747 188 -37.7136 189 -37.7575 190 -37.6148 191 -37.8278 192 -36.9017 193 -37.0584 194 -37.3477 195 -37.5871 196 -39.8552 197 -36.8305 E-fermi : -0.4095 XC(G=0): -7.3483 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band 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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 8.424 -0.008 0.004 -0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004 -0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.398 0.004 0.006 8.424 -0.008 0.004 -18.616 0.013 -0.004 0.007 0.009 -0.008 8.402 -0.004 0.013 -18.583 0.011 0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.575 total augmentation occupancy for first ion, spin component: 1 9.121 -4.355 -0.454 -0.034 -0.313 -0.106 -0.004 -0.069 -4.355 2.231 0.287 0.054 0.240 0.067 0.003 0.045 -0.454 0.287 1.889 -0.197 0.245 0.204 -0.039 0.035 -0.034 0.054 -0.197 1.396 0.210 -0.039 0.118 0.027 -0.313 0.240 0.245 0.210 1.525 0.034 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0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -21.3288363 -17.6031830 -20.2031502 2.3160030 -1.5137992 3.9602856 in kB -13.9103288 -11.4805168 -13.1761742 1.5104605 -0.9872758 2.5828354 external PRESSURE = -12.8556733 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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energy without entropy= -1428.6817425581 energy(sigma->0) = -1428.64853840 d Force = 0.5125473E-03[ 0.392E-03, 0.633E-03] d Energy = 0.5113036E-03 0.124E-05 d Force =-0.1650534E+01[-0.165E+01,-0.165E+01] d Ewald =-0.1650535E+01 0.107E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000511 1 .order -0.000513 -0.000633 -0.000392 (g-gl).g = 0.266E-02 g.g = 0.336E-02 gl.gl = 0.434E-02 g(Force) = 0.336E-02 g(Stress)= 0.000E+00 ortho = 0.214E-03 gamma = 0.61200 trial = 0.18149 opt step = 0.47642 (harmonic = 0.47642) maximal distance =0.00197221 next E = -1428.632256 (d E = -0.00083) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1372534E-03 (-0.1095054E-01) number of electron 692.0000090 magnetization augmentation part 29.5030425 magnetization free energy = -0.142863208090E+04 energy without entropy= -0.142868197865E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 2) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) :-0.1790877E-03 (-0.2362026E-03) number of electron 692.0000090 magnetization augmentation part 29.5032458 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9877 0.9877 free energy = -0.142863225999E+04 energy without entropy= -0.142868217405E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 3) --------------------------------------- eigenvalue-minimisations : 1060 total energy-change (2. order) : 0.1770527E-04 (-0.7720009E-05) number of electron 692.0000090 magnetization augmentation part 29.5032609 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4665 0.9814 1.9517 free energy = -0.142863224229E+04 energy without entropy= -0.142868218590E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 4) --------------------------------------- eigenvalue-minimisations : 876 total energy-change (2. order) : 0.1292894E-05 (-0.3197902E-05) number of electron 692.0000090 magnetization augmentation part 29.5032609 magnetization free energy = -0.142863224099E+04 energy without entropy= -0.142868221975E+04 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units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3789.10936 156.50272 -2979.83939 -192.02394 2258.63439 1120.08307 Hartree 6029.04691 9695.55690 6522.14050 -315.29394 1153.20681 211.49064 E(xc) -2772.36713 -2774.01843 -2771.97385 0.98928 5.78624 4.87698 Local -10872.27568-18571.96796-12231.39762 534.06424 -3340.91292 -1252.40668 n-local -1259.66949 -1258.46227 -1257.68058 -8.20494 0.05923 -5.12964 augment 137.09621 139.39381 140.82884 -0.35586 2.28759 0.25673 Kinetic 11610.35482 11699.61442 11662.10190 -16.83970 -80.50373 -75.14875 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -21.1093274 -17.5664188 -20.0058212 2.3351340 -1.4424025 4.0223475 in kB -13.7671686 -11.4565398 -13.0474794 1.5229374 -0.9407121 2.6233113 external PRESSURE = -12.7570626 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.496E+02 -.119E+02 -.773E+02 0.532E+02 0.130E+02 0.796E+02 -.354E+01 -.115E+01 -.227E+01 0.199E-03 -.294E-02 0.138E-02 -.563E+02 0.715E+02 -.960E+02 0.568E+02 -.721E+02 0.966E+02 -.516E+00 0.641E+00 -.584E+00 0.104E-02 0.404E-03 0.552E-03 -.522E+02 -.253E+02 -.191E+02 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13.05431 11.01365 -0.013102 0.004005 -0.002998 3.71528 11.85497 10.73031 0.011942 -0.002061 0.002876 1.49216 3.65338 10.04618 0.003087 -0.008876 -0.012877 0.09232 3.07489 10.19772 -0.007735 0.019354 0.003036 12.56553 3.60836 9.21169 -0.005287 0.005568 -0.007063 12.96237 4.33200 8.13801 -0.004155 0.009175 -0.010143 0.90182 4.55301 7.85953 -0.018877 -0.004019 -0.002109 1.85803 4.20244 8.74911 -0.000046 -0.001377 0.008565 11.07877 5.91117 7.93175 0.008911 -0.010145 -0.002489 10.87082 7.03869 7.01657 -0.000338 0.002346 0.004500 11.51394 6.75437 5.80326 0.015356 -0.024047 0.004471 12.30033 5.50741 5.98926 -0.004520 -0.005482 0.005200 11.38794 7.58099 4.68865 -0.001909 0.000316 0.019148 10.63122 8.72857 4.90553 0.002343 -0.001317 -0.015118 10.10879 9.05912 6.15767 0.000868 0.008172 0.009559 10.18680 8.22138 7.25812 0.004002 -0.017038 0.007688 9.33408 10.30918 6.03564 -0.010113 0.014583 -0.009035 10.10033 9.71586 3.92820 -0.008090 0.010076 0.009746 8.61767 11.74756 4.15269 -0.008171 -0.019078 -0.011352 7.82322 11.63860 3.00654 -0.000750 0.011871 0.007413 7.03293 12.71290 2.59513 -0.015498 -0.016053 -0.033278 7.03787 0.36272 3.34027 0.005877 0.009263 0.010619 7.87848 0.48551 4.45260 0.001448 0.012659 0.002429 8.66714 12.95964 4.85360 0.010957 -0.008009 0.014052 5.58784 1.72702 1.94644 0.007847 0.005144 -0.013626 4.40352 2.46235 2.05535 0.010664 -0.005216 -0.012094 3.76029 2.87902 0.89236 0.011365 -0.007072 0.008502 4.27865 2.55772 13.10503 0.015484 -0.006395 0.013431 5.46032 1.82174 13.02014 0.010321 -0.009677 0.004418 6.13449 1.41271 0.69963 -0.018040 0.004896 0.019622 12.06457 6.91501 10.95605 0.006478 0.001964 0.003848 3.39339 8.53989 1.84338 -0.005689 -0.012976 -0.019401 6.18573 2.16187 8.84266 -0.008923 -0.005271 -0.002635 8.41033 7.47456 12.34225 0.001752 0.001965 0.006186 13.38867 13.08024 4.39331 -0.003949 -0.006505 -0.011070 12.28382 1.06045 10.90094 -0.017725 0.004757 0.002298 6.71926 5.66282 4.90384 0.015068 -0.002855 -0.007444 3.76261 9.72057 9.47187 -0.010327 0.007352 0.006702 12.04705 5.07566 7.33767 -0.004239 -0.008686 0.004031 9.30969 10.62619 4.67296 0.000191 0.007836 0.004194 3.78832 11.16935 6.71615 0.006141 0.014664 0.018539 12.18981 4.89580 12.10793 0.008420 0.014425 0.004695 12.52912 9.01751 10.07687 0.002395 -0.012398 0.012727 3.10042 6.29140 2.45379 -0.007094 0.003282 -0.004916 3.31893 10.53525 0.60433 -0.002800 -0.002096 0.001064 12.25043 11.52268 12.64340 0.005892 0.005467 -0.001973 7.76672 1.06848 10.19645 -0.002948 -0.005232 0.000748 4.79795 3.83577 7.97717 0.006370 0.004475 0.002807 9.76095 5.77971 13.27708 -0.005790 -0.002485 -0.011584 6.49119 8.44588 11.37741 0.013313 0.008481 -0.011405 10.92811 2.78776 2.61222 -0.005698 0.002248 -0.009448 11.95016 11.34806 5.05093 -0.000840 0.006809 -0.001836 1.50438 1.26944 4.57379 -0.013107 -0.013311 0.010565 10.35686 13.37418 10.31905 -0.004573 -0.003436 -0.003755 2.25658 3.71899 11.01509 0.018273 0.000811 0.001139 1.23545 1.01100 10.82855 -0.012208 0.012312 -0.000765 4.70640 4.46529 5.12476 -0.021834 -0.030324 -0.006681 8.18016 7.47601 4.87641 0.016317 0.004301 -0.004355 2.02377 8.15167 9.15696 -0.001864 -0.011502 -0.008971 5.93539 10.64717 9.37857 0.000521 0.012677 -0.003368 6.21096 1.43607 3.14783 0.007948 0.001945 -0.000789 10.52419 5.70390 9.00985 0.003482 -0.007662 0.004779 13.04583 4.94235 5.20888 0.003718 -0.005078 0.001789 8.77974 10.92639 6.94185 -0.003307 0.001516 -0.001538 10.24428 9.73840 2.72087 0.002307 -0.004955 -0.006619 1.34751 9.95063 11.91809 0.004967 -0.008442 0.005084 1.05062 5.30437 0.47355 -0.000019 0.012652 -0.003255 5.22710 10.40959 2.41133 0.010404 0.005758 -0.013121 5.39017 11.68080 4.53814 0.012888 0.012357 -0.001998 2.22251 9.27378 6.19893 -0.005000 0.007987 0.011070 2.07583 7.99091 4.07616 -0.005538 0.004946 -0.001423 6.50609 11.64402 6.71197 -0.013502 0.005549 0.000912 7.51999 0.09623 7.72159 0.012197 0.003833 0.008555 3.60476 1.73145 8.49732 0.012467 0.000687 0.006016 2.58424 13.22402 7.49664 0.017183 0.000187 -0.007670 5.37487 6.21400 9.67767 0.006688 0.007079 -0.004228 8.93652 3.32637 11.86555 -0.002192 -0.006524 -0.003080 10.29234 7.73213 0.77040 -0.005920 0.003621 -0.008221 12.02501 9.47771 0.85021 -0.000166 0.002115 -0.002135 10.13907 11.52929 11.04042 0.015155 0.003083 -0.004208 8.40982 9.77341 10.92733 0.010462 0.007715 -0.012269 1.24571 11.89760 0.10467 -0.002656 -0.005266 -0.006151 1.81007 12.59797 2.41952 -0.004268 -0.005611 -0.002773 11.07726 13.13549 3.24705 0.006614 -0.002768 -0.005773 10.51442 12.33893 0.97758 -0.001000 -0.001400 -0.000405 1.47351 1.84194 7.60186 -0.012448 -0.009388 0.002782 10.92810 12.28719 7.71095 -0.007835 -0.006075 -0.008687 9.80589 1.12092 11.93920 0.006370 0.001650 -0.003649 9.15923 1.90161 0.70825 0.000143 0.002747 -0.005806 13.28290 2.69352 1.64278 -0.003688 0.001556 0.000915 0.48482 1.86520 12.88662 0.000699 0.000057 0.002241 8.96106 4.09035 1.18272 -0.000403 0.003528 0.002611 7.05489 5.27754 2.23088 0.000232 -0.001900 0.007276 8.49712 4.16281 6.12652 -0.000706 0.000060 0.001270 10.39076 2.92145 5.06938 0.001794 0.002253 -0.004634 7.26259 9.14415 7.21533 -0.008898 0.002020 0.004217 3.14444 6.19455 7.17615 -0.001283 -0.003904 -0.004406 1.11290 10.20009 9.28838 0.001032 -0.003209 -0.008945 13.42755 12.19778 9.92670 -0.000485 0.005197 0.000519 3.59496 0.31476 11.52996 -0.015500 0.004552 -0.007788 4.75457 11.73396 11.02387 -0.001175 0.003085 -0.004233 13.23075 3.37463 11.20747 0.005908 0.010341 -0.002111 11.50851 3.44332 9.41857 0.009794 0.004102 -0.004337 1.17457 5.03441 6.92018 0.001375 0.002047 -0.006576 2.91048 4.41767 8.57019 0.009825 -0.006796 -0.008474 11.81924 7.33129 3.71875 0.001409 -0.000956 -0.000643 9.73545 8.46449 8.22038 0.000561 0.004773 0.001080 7.79710 10.70148 2.45087 0.004503 -0.002633 0.009650 6.37880 12.59836 1.73130 0.008802 0.005425 0.014905 7.87095 1.42243 5.00662 -0.006279 -0.004240 -0.009160 9.29715 13.05232 5.73586 0.002717 0.003291 0.007161 4.01863 2.71291 3.04445 0.004878 0.001547 0.020410 2.84592 3.46850 0.97253 -0.010346 0.004255 0.011582 5.87760 1.54804 12.05083 -0.008588 -0.007366 -0.000509 7.06995 0.86104 0.61853 0.002960 -0.007774 -0.003625 11.28232 6.66175 10.34417 -0.006674 -0.012771 -0.001637 3.75870 2.88509 12.20709 -0.010972 0.004911 -0.005242 ----------------------------------------------------------------------------------- total drift: -0.034475 -0.012487 0.033225 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6322409943 eV energy without entropy= -1428.6822197475 energy(sigma->0) = -1428.64890058 d Force = 0.2892352E-03[-0.584E-04, 0.637E-03] d Energy = 0.3046808E-03-0.154E-04 d Force =-0.2684015E+01[-0.269E+01,-0.268E+01] d Ewald =-0.2684014E+01-0.821E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.3655360E-03 (-0.5961432E-02) number of electron 692.0000090 magnetization augmentation part 29.5037402 magnetization free energy = -0.142863260782E+04 energy without entropy= -0.142868254821E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 2) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) :-0.1077315E-03 (-0.1318283E-03) number of electron 692.0000090 magnetization augmentation part 29.5038970 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9271 0.9271 free energy = -0.142863271555E+04 energy without entropy= -0.142868261767E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 3) --------------------------------------- eigenvalue-minimisations : 852 total energy-change (2. order) : 0.7571318E-05 (-0.3358326E-05) number of electron 692.0000090 magnetization augmentation part 29.5038970 magnetization free energy = -0.142863270798E+04 energy without entropy= -0.142868261481E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1551 2 -55.2417 3 -55.2586 4 -57.1720 5 -55.1028 6 -55.3069 7 -55.3243 8 -55.2088 9 -57.2465 10 -57.2659 11 -55.3550 12 -54.4372 13 -54.3191 14 -55.8725 15 -54.3734 16 -54.4899 17 -55.6903 18 -54.2669 19 -54.3672 20 -55.4164 21 -54.4198 22 -54.2571 23 -57.4377 24 -55.5462 25 -55.5428 26 -57.4770 27 -55.4445 28 -55.5507 29 -55.5172 30 -55.3658 31 -57.4124 32 -57.4633 33 -55.3386 34 -54.1403 35 -54.0900 36 -55.4508 37 -53.9016 38 -54.1591 39 -55.5936 40 -54.1589 41 -54.3246 42 -55.2729 43 -54.2849 44 -54.1448 45 -57.3197 46 -55.3472 47 -55.4277 48 -57.3127 49 -55.2960 50 -55.4961 51 -55.2694 52 -55.2156 53 -56.9574 54 -57.5088 55 -55.3929 56 -54.2243 57 -54.3114 58 -55.7205 59 -54.1979 60 -54.2937 61 -55.9972 62 -54.4028 63 -54.5769 64 -55.4220 65 -54.6806 66 -54.5244 67 -57.2331 68 -55.4081 69 -55.4052 70 -57.2935 71 -55.2453 72 -55.3489 73 -55.3977 74 -55.3281 75 -57.3333 76 -57.1855 77 -55.3221 78 -54.1836 79 -54.2383 80 -55.7656 81 -54.1499 82 -54.1981 83 -56.4644 84 -55.0518 85 -55.0509 86 -56.0632 87 -55.1942 88 -54.6338 89 -57.8820 90 -55.6126 91 -55.6201 92 -57.7326 93 -55.4271 94 -55.4549 95 -55.4361 96 -55.4136 97 -57.3619 98 -57.3068 99 -55.4670 100 -54.5609 101 -54.4487 102 -55.8833 103 -54.3349 104 -54.5378 105 -55.4829 106 -53.8092 107 -53.8677 108 -53.6697 109 -53.9962 110 -54.0650 111 -70.2748 112 -70.6254 113 -70.9170 114 -70.8834 115 -70.6998 116 -70.5772 117 -70.6052 118 -70.7024 119 -71.2000 120 -70.8072 121 -77.2592 122 -75.8462 123 -75.8162 124 -75.9459 125 -76.0018 126 -76.8764 127 -76.1094 128 -76.1980 129 -76.1508 130 -76.1665 131 -77.3124 132 -76.0963 133 -75.9475 134 -75.5381 135 -75.7668 136 -77.1906 137 -75.8638 138 -76.0269 139 -76.0178 140 -75.8919 141 -77.1482 142 -76.6990 143 -76.4542 144 -76.0757 145 -75.9970 146 -37.9595 147 -38.1105 148 -37.6248 149 -37.6384 150 -37.7571 151 -37.7650 152 -37.4769 153 -37.5175 154 -37.7529 155 -37.6504 156 -38.4158 157 -38.2247 158 -37.2956 159 -37.4219 160 -36.9699 161 -37.2936 162 -37.3451 163 -37.4318 164 -37.5873 165 -37.4552 166 -38.2966 167 -38.1304 168 -37.2552 169 -37.7310 170 -37.4231 171 -37.4477 172 -37.6337 173 -37.7317 174 -38.0390 175 -37.8745 176 -38.1818 177 -38.2752 178 -37.2768 179 -37.6841 180 -37.3780 181 -37.2098 182 -37.8845 183 -38.1208 184 -38.1963 185 -37.7537 186 -38.3387 187 -38.3697 188 -37.7170 189 -37.7537 190 -37.6114 191 -37.8268 192 -36.9066 193 -37.0594 194 -37.3510 195 -37.5937 196 -39.8550 197 -36.8299 E-fermi : -0.4099 XC(G=0): -7.3481 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9892 2.00000 2 -22.6515 2.00000 3 -22.6450 2.00000 4 -22.6279 2.00000 5 -22.6199 2.00000 6 -22.5793 2.00000 7 -22.5629 2.00000 8 -22.5378 2.00000 9 -22.4700 2.00000 10 -22.4456 2.00000 11 -22.4025 2.00000 12 -22.3976 2.00000 13 -22.3536 2.00000 14 -22.2917 2.00000 15 -22.2248 2.00000 16 -22.1091 2.00000 17 -22.0921 2.00000 18 -21.9860 2.00000 19 -21.9329 2.00000 20 -21.8934 2.00000 21 -21.8858 2.00000 22 -21.8695 2.00000 23 -21.7989 2.00000 24 -21.7389 2.00000 25 -21.5022 2.00000 26 -20.2705 2.00000 27 -19.9495 2.00000 28 -19.8880 2.00000 29 -19.8739 2.00000 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-0.000667 0.001214 12.25048 11.52271 12.64341 0.002461 0.002241 -0.001863 7.76665 1.06807 10.19659 -0.004142 -0.003161 0.001942 4.79815 3.83578 7.97732 0.004856 0.004719 0.000639 9.76095 5.77938 13.27668 -0.000901 -0.002867 -0.008016 6.49182 8.44634 11.37663 0.012917 0.009033 -0.014116 10.92791 2.78788 2.61204 -0.005211 0.002156 -0.009040 11.95002 11.34801 5.05080 -0.002069 0.006062 -0.002461 1.50445 1.26920 4.57383 -0.003927 -0.006850 0.004419 10.35692 13.37389 10.31882 -0.003316 -0.003015 -0.003863 2.25712 3.71847 11.01464 0.011964 -0.004138 -0.005109 1.23508 1.01120 10.82835 -0.002865 0.003739 0.002370 4.70609 4.46504 5.12470 -0.006068 -0.008261 -0.000127 8.18011 7.47601 4.87672 0.006658 -0.000615 0.000634 2.02372 8.15142 9.15656 -0.005171 -0.010815 -0.007490 5.93512 10.64762 9.37843 -0.004369 0.008964 -0.005827 6.21140 1.43599 3.14774 0.008184 0.004369 0.000589 10.52448 5.70386 9.00994 0.002722 -0.007158 0.006438 13.04586 4.94222 5.20901 0.001756 -0.003523 0.002250 8.77943 10.92659 6.94183 -0.006680 0.003090 0.003950 10.24438 9.73836 2.72094 0.000340 -0.003431 0.001812 1.34774 9.95028 11.91829 0.003365 -0.002763 0.001082 1.05072 5.30470 0.47370 -0.000014 0.007637 -0.000526 5.22708 10.40954 2.41136 0.010837 0.006918 -0.012619 5.39037 11.68088 4.53810 0.013066 0.012917 -0.001450 2.22288 9.27468 6.19918 -0.007127 0.006664 0.012647 2.07597 7.99159 4.07655 -0.009355 0.001959 -0.001741 6.50610 11.64425 6.71206 -0.013485 0.007177 0.001732 7.52000 0.09671 7.72233 0.011516 0.002169 0.007435 3.60523 1.73160 8.49765 0.009689 0.002559 0.007009 2.58444 13.22410 7.49637 0.012733 0.001050 -0.006967 5.37536 6.21408 9.67747 0.006251 0.004642 -0.005551 8.93627 3.32615 11.86543 -0.001738 -0.003068 -0.001599 10.29210 7.73214 0.76990 -0.005758 0.000110 -0.004159 12.02474 9.47781 0.85013 0.002170 0.000602 0.001475 10.13945 11.52913 11.04031 0.014561 0.002239 -0.004554 8.41031 9.77308 10.92684 0.007073 0.008348 -0.015152 1.24560 11.89720 0.10458 -0.004268 -0.004321 -0.004246 1.80998 12.59780 2.41944 -0.003986 -0.005774 -0.002317 11.07733 13.13554 3.24695 0.004296 -0.002186 -0.004125 10.51433 12.33883 0.97753 -0.001836 -0.001459 -0.000966 1.47327 1.84173 7.60185 -0.006260 -0.005086 0.001836 10.92809 12.28717 7.71064 -0.006463 -0.004648 -0.007107 9.80591 1.12098 11.93902 0.006145 0.000904 -0.004321 9.15919 1.90172 0.70806 -0.001428 0.002808 -0.005656 13.28267 2.69351 1.64279 -0.002681 0.002106 0.001711 0.48477 1.86521 12.88667 0.002802 -0.000190 0.002162 8.96081 4.09051 1.18269 -0.000435 0.003847 0.000673 7.05475 5.27774 2.23120 -0.001377 -0.000893 0.005017 8.49701 4.16291 6.12653 -0.000512 -0.000063 0.001359 10.39067 2.92160 5.06913 0.001504 0.002576 -0.004289 7.26220 9.14429 7.21548 -0.006977 0.000657 0.001960 3.14452 6.19460 7.17609 -0.003934 -0.004183 -0.003481 1.11278 10.20023 9.28817 0.000349 -0.005539 -0.010041 13.42737 12.19818 9.92652 0.003009 0.002334 0.000256 3.59465 0.31490 11.52960 -0.014277 0.003958 -0.007106 4.75432 11.73368 11.02335 0.001944 0.004139 -0.002280 13.23087 3.37490 11.20730 0.004814 0.009851 -0.000369 11.50854 3.44343 9.41831 0.008319 0.002874 -0.002732 1.17446 5.03440 6.91996 0.001475 0.002923 -0.007451 2.91061 4.41723 8.56969 0.005748 -0.007434 -0.007496 11.81908 7.33131 3.71897 0.000135 0.000326 0.001882 9.73532 8.46465 8.22042 0.004058 0.001850 -0.003369 7.79731 10.70143 2.45140 0.003103 -0.005889 0.006827 6.37897 12.59845 1.73152 0.006780 0.003593 0.010909 7.87114 1.42221 5.00655 -0.005969 -0.004372 -0.009111 9.29725 13.05184 5.73595 0.001921 0.003988 0.007145 4.01922 2.71273 3.04485 0.005127 0.001738 0.020379 2.84623 3.46849 0.97312 -0.008498 0.003037 0.011207 5.87731 1.54774 12.05105 -0.006096 -0.009057 -0.004709 7.06981 0.86069 0.61842 0.006640 -0.009944 -0.003552 11.28261 6.66132 10.34446 -0.004468 -0.011022 -0.000186 3.75855 2.88503 12.20739 -0.007518 0.002343 0.000368 ----------------------------------------------------------------------------------- total drift: -0.031991 -0.011398 0.022369 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6327079834 eV energy without entropy= -1428.6826148129 energy(sigma->0) = -1428.64934359 d Force = 0.4540441E-03[ 0.371E-03, 0.537E-03] d Energy = 0.4669890E-03-0.129E-04 d Force =-0.1771956E+01[-0.177E+01,-0.177E+01] d Ewald =-0.1771957E+01 0.228E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000467 1 .order -0.000454 -0.000537 -0.000371 (g-gl).g = 0.335E-02 g.g = 0.289E-02 gl.gl = 0.336E-02 g(Force) = 0.289E-02 g(Stress)= 0.000E+00 ortho =-0.198E-03 gamma = 0.99895 trial = 0.19901 opt step = 0.64681 (harmonic = 0.64681) maximal distance =0.00292398 next E = -1428.633113 (d E = -0.00087) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.1363808E-03 (-0.2992671E-01) number of electron 692.0000090 magnetization augmentation part 29.5049945 magnetization free energy = -0.142863257917E+04 energy without entropy= -0.142868232023E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 2) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) :-0.5107982E-03 (-0.6447698E-03) number of electron 692.0000090 magnetization augmentation part 29.5054572 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9533 0.9533 free energy = -0.142863308997E+04 energy without entropy= -0.142868273099E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 3) --------------------------------------- eigenvalue-minimisations : 1076 total energy-change (2. order) : 0.3787038E-04 (-0.1816125E-04) number of electron 692.0000090 magnetization augmentation part 29.5052680 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4681 0.9745 1.9617 free energy = -0.142863305210E+04 energy without entropy= -0.142868266589E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 4) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) : 0.4211179E-06 (-0.8957351E-05) number of electron 692.0000090 magnetization augmentation part 29.5052680 magnetization free energy = -0.142863305168E+04 energy without entropy= -0.142868258603E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2401 3 -55.2574 4 -57.1722 5 -55.1017 6 -55.3062 7 -55.3231 8 -55.2064 9 -57.2483 10 -57.2674 11 -55.3552 12 -54.4374 13 -54.3187 14 -55.8720 15 -54.3734 16 -54.4900 17 -55.6892 18 -54.2661 19 -54.3657 20 -55.4140 21 -54.4182 22 -54.2563 23 -57.4378 24 -55.5459 25 -55.5422 26 -57.4773 27 -55.4447 28 -55.5509 29 -55.5165 30 -55.3655 31 -57.4127 32 -57.4630 33 -55.3362 34 -54.1380 35 -54.0885 36 -55.4489 37 -53.8994 38 -54.1567 39 -55.5921 40 -54.1582 41 -54.3239 42 -55.2718 43 -54.2838 44 -54.1438 45 -57.3194 46 -55.3461 47 -55.4268 48 -57.3133 49 -55.2948 50 -55.4948 51 -55.2682 52 -55.2143 53 -56.9558 54 -57.5102 55 -55.3919 56 -54.2231 57 -54.3101 58 -55.7190 59 -54.1971 60 -54.2932 61 -55.9965 62 -54.4023 63 -54.5762 64 -55.4221 65 -54.6810 66 -54.5244 67 -57.2346 68 -55.4094 69 -55.4060 70 -57.2944 71 -55.2467 72 -55.3508 73 -55.3983 74 -55.3284 75 -57.3361 76 -57.1881 77 -55.3243 78 -54.1854 79 -54.2412 80 -55.7689 81 -54.1531 82 -54.2004 83 -56.4631 84 -55.0517 85 -55.0496 86 -56.0615 87 -55.1924 88 -54.6324 89 -57.8808 90 -55.6121 91 -55.6197 92 -57.7313 93 -55.4273 94 -55.4546 95 -55.4360 96 -55.4138 97 -57.3621 98 -57.3075 99 -55.4632 100 -54.5579 101 -54.4463 102 -55.8808 103 -54.3325 104 -54.5355 105 -55.4815 106 -53.8080 107 -53.8674 108 -53.6696 109 -53.9950 110 -54.0629 111 -70.2723 112 -70.6259 113 -70.9168 114 -70.8823 115 -70.6991 116 -70.5757 117 -70.6088 118 -70.7054 119 -71.1988 120 -70.8064 121 -77.2618 122 -75.8470 123 -75.8187 124 -75.9498 125 -76.0034 126 -76.8748 127 -76.1084 128 -76.1999 129 -76.1529 130 -76.1661 131 -77.3118 132 -76.0956 133 -75.9510 134 -75.5355 135 -75.7641 136 -77.1986 137 -75.8596 138 -76.0262 139 -76.0211 140 -75.8930 141 -77.1483 142 -76.6984 143 -76.4520 144 -76.0761 145 -75.9968 146 -37.9648 147 -38.1131 148 -37.6255 149 -37.6382 150 -37.7593 151 -37.7686 152 -37.4759 153 -37.5160 154 -37.7533 155 -37.6534 156 -38.4155 157 -38.2235 158 -37.2979 159 -37.4236 160 -36.9678 161 -37.2954 162 -37.3445 163 -37.4319 164 -37.5883 165 -37.4557 166 -38.3002 167 -38.1284 168 -37.2552 169 -37.7316 170 -37.4240 171 -37.4494 172 -37.6353 173 -37.7321 174 -38.0389 175 -37.8742 176 -38.1827 177 -38.2765 178 -37.2801 179 -37.6832 180 -37.3796 181 -37.2137 182 -37.8858 183 -38.1211 184 -38.1950 185 -37.7499 186 -38.3358 187 -38.3648 188 -37.7178 189 -37.7559 190 -37.6098 191 -37.8260 192 -36.9063 193 -37.0581 194 -37.3540 195 -37.5953 196 -39.8497 197 -36.8257 E-fermi : -0.4089 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 -22.6628 2.00000 3 -22.6482 2.00000 4 -22.6291 2.00000 5 -22.6165 2.00000 6 -22.5805 2.00000 7 -22.5649 2.00000 8 -22.5384 2.00000 9 -22.4684 2.00000 10 -22.4468 2.00000 11 -22.4005 2.00000 12 -22.3977 2.00000 13 -22.3554 2.00000 14 -22.2889 2.00000 15 -22.2259 2.00000 16 -22.1097 2.00000 17 -22.0941 2.00000 18 -21.9862 2.00000 19 -21.9374 2.00000 20 -21.8977 2.00000 21 -21.8871 2.00000 22 -21.8600 2.00000 23 -21.7974 2.00000 24 -21.7421 2.00000 25 -21.4961 2.00000 26 -20.2712 2.00000 27 -19.9511 2.00000 28 -19.8882 2.00000 29 -19.8747 2.00000 30 -19.7743 2.00000 31 -19.7344 2.00000 32 -19.7322 2.00000 33 -19.6949 2.00000 34 -19.6519 2.00000 35 -19.3818 2.00000 36 -18.1655 2.00000 37 -18.1083 2.00000 38 -17.9779 2.00000 39 -17.9373 2.00000 40 -17.7524 2.00000 41 -17.2842 2.00000 42 -17.1345 2.00000 43 -17.1168 2.00000 44 -16.9807 2.00000 45 -16.9067 2.00000 46 -16.8476 2.00000 47 -16.7679 2.00000 48 -16.6920 2.00000 49 -16.5950 2.00000 50 -16.4114 2.00000 51 -16.0254 2.00000 52 -15.9587 2.00000 53 -15.8638 2.00000 54 -15.7580 2.00000 55 -15.6219 2.00000 56 -15.3646 2.00000 57 -15.2740 2.00000 58 -15.2580 2.00000 59 -15.0736 2.00000 60 -15.0086 2.00000 61 -14.9906 2.00000 62 -14.7849 2.00000 63 -14.7560 2.00000 64 -14.7261 2.00000 65 -14.4260 2.00000 66 -14.3383 2.00000 67 -14.2919 2.00000 68 -14.2156 2.00000 69 -14.1990 2.00000 70 -14.1774 2.00000 71 -14.0847 2.00000 72 -14.0346 2.00000 73 -13.9926 2.00000 74 -13.9709 2.00000 75 -13.9287 2.00000 76 -13.8716 2.00000 77 -13.7182 2.00000 78 -13.6544 2.00000 79 -13.4968 2.00000 80 -13.3930 2.00000 81 -13.0466 2.00000 82 -12.9244 2.00000 83 -12.8847 2.00000 84 -12.7907 2.00000 85 -12.6665 2.00000 86 -12.5660 2.00000 87 -12.5513 2.00000 88 -12.5129 2.00000 89 -12.4523 2.00000 90 -12.2912 2.00000 91 -12.1730 2.00000 92 -12.0019 2.00000 93 -11.9678 2.00000 94 -11.7435 2.00000 95 -11.7025 2.00000 96 -11.6237 2.00000 97 -11.4647 2.00000 98 -11.4527 2.00000 99 -11.3259 2.00000 100 -11.2080 2.00000 101 -11.1697 2.00000 102 -11.0746 2.00000 103 -11.0453 2.00000 104 -10.9951 2.00000 105 -10.9728 2.00000 106 -10.9001 2.00000 107 -10.8372 2.00000 108 -10.6924 2.00000 109 -10.6510 2.00000 110 -10.5744 2.00000 111 -10.5508 2.00000 112 -10.5338 2.00000 113 -10.4241 2.00000 114 -10.3816 2.00000 115 -10.3375 2.00000 116 -10.2714 2.00000 117 -10.2698 2.00000 118 -10.2042 2.00000 119 -10.1893 2.00000 120 -10.1057 2.00000 121 -10.0596 2.00000 122 -10.0100 2.00000 123 -9.9244 2.00000 124 -9.8055 2.00000 125 -9.7157 2.00000 126 -9.5755 2.00000 127 -9.4768 2.00000 128 -9.4224 2.00000 129 -9.3334 2.00000 130 -9.2222 2.00000 131 -9.1760 2.00000 132 -9.1179 2.00000 133 -9.0970 2.00000 134 -9.0458 2.00000 135 -8.9531 2.00000 136 -8.8644 2.00000 137 -8.8202 2.00000 138 -8.8029 2.00000 139 -8.7914 2.00000 140 -8.7101 2.00000 141 -8.6953 2.00000 142 -8.4687 2.00000 143 -8.4048 2.00000 144 -8.3517 2.00000 145 -8.2879 2.00000 146 -8.1423 2.00000 147 -8.1075 2.00000 148 -8.0844 2.00000 149 -8.0107 2.00000 150 -7.9041 2.00000 151 -7.8619 2.00000 152 -7.8432 2.00000 153 -7.7971 2.00000 154 -7.7840 2.00000 155 -7.7098 2.00000 156 -7.6689 2.00000 157 -7.6257 2.00000 158 -7.5758 2.00000 159 -7.5300 2.00000 160 -7.4234 2.00000 161 -7.3928 2.00000 162 -7.3450 2.00000 163 -7.2978 2.00000 164 -7.2163 2.00000 165 -7.1967 2.00000 166 -7.1611 2.00000 167 -7.1423 2.00000 168 -7.1236 2.00000 169 -7.1164 2.00000 170 -7.0991 2.00000 171 -7.0584 2.00000 172 -7.0351 2.00000 173 -7.0234 2.00000 174 -7.0043 2.00000 175 -6.9640 2.00000 176 -6.9377 2.00000 177 -6.9130 2.00000 178 -6.8892 2.00000 179 -6.8555 2.00000 180 -6.8219 2.00000 181 -6.8129 2.00000 182 -6.7968 2.00000 183 -6.7497 2.00000 184 -6.7413 2.00000 185 -6.6911 2.00000 186 -6.6876 2.00000 187 -6.6620 2.00000 188 -6.6386 2.00000 189 -6.5901 2.00000 190 -6.5721 2.00000 191 -6.5244 2.00000 192 -6.4799 2.00000 193 -6.4605 2.00000 194 -6.4413 2.00000 195 -6.4002 2.00000 196 -6.3835 2.00000 197 -6.3779 2.00000 198 -6.3562 2.00000 199 -6.3369 2.00000 200 -6.2970 2.00000 201 -6.2700 2.00000 202 -6.2281 2.00000 203 -6.1979 2.00000 204 -6.1828 2.00000 205 -6.1475 2.00000 206 -6.1290 2.00000 207 -6.1029 2.00000 208 -6.1000 2.00000 209 -6.0520 2.00000 210 -6.0250 2.00000 211 -6.0062 2.00000 212 -5.9951 2.00000 213 -5.9521 2.00000 214 -5.9446 2.00000 215 -5.9193 2.00000 216 -5.9034 2.00000 217 -5.8910 2.00000 218 -5.8704 2.00000 219 -5.8486 2.00000 220 -5.8303 2.00000 221 -5.7986 2.00000 222 -5.7689 2.00000 223 -5.7563 2.00000 224 -5.7138 2.00000 225 -5.6937 2.00000 226 -5.6835 2.00000 227 -5.6383 2.00000 228 -5.6189 2.00000 229 -5.5773 2.00000 230 -5.5546 2.00000 231 -5.5329 2.00000 232 -5.5229 2.00000 233 -5.5175 2.00000 234 -5.4628 2.00000 235 -5.4480 2.00000 236 -5.4007 2.00000 237 -5.3793 2.00000 238 -5.3575 2.00000 239 -5.3272 2.00000 240 -5.3091 2.00000 241 -5.2867 2.00000 242 -5.2574 2.00000 243 -5.2433 2.00000 244 -5.2099 2.00000 245 -5.1944 2.00000 246 -5.1817 2.00000 247 -5.1208 2.00000 248 -5.1023 2.00000 249 -5.0933 2.00000 250 -5.0790 2.00000 251 -5.0571 2.00000 252 -5.0124 2.00000 253 -4.9814 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because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3786.09096 160.09576 -2980.69022 -192.27196 2258.51133 1123.08255 Hartree 6032.07781 9698.36628 6521.70233 -314.90189 1153.11360 213.09874 E(xc) -2772.44612 -2774.08927 -2772.05044 0.98620 5.78639 4.88234 Local -10878.29644-18578.14794-12230.15027 533.81087 -3340.69211 -1256.80242 n-local -1259.79541 -1258.56384 -1257.78958 -8.20463 0.07658 -5.14221 augment 137.08668 139.38051 140.82494 -0.35661 2.28766 0.25005 Kinetic 11611.04456 11699.72744 11662.75600 -16.72204 -80.58288 -75.18808 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.6054901 -17.4166848 -19.5828668 2.3399280 -1.4994354 4.1809638 in kB -13.4385739 -11.3588856 -12.7716352 1.5260639 -0.9779080 2.7267583 external PRESSURE = -12.5230316 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.498E+02 -.121E+02 -.773E+02 0.533E+02 0.132E+02 0.796E+02 -.353E+01 -.114E+01 -.227E+01 0.258E-02 -.534E-02 0.367E-02 -.563E+02 0.716E+02 -.959E+02 0.568E+02 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.1727167E-04 (-0.1717002E-02) number of electron 692.0000090 magnetization augmentation part 29.5049391 magnetization free energy = -0.142863303483E+04 energy without entropy= -0.142868256549E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 2) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) :-0.2728963E-04 (-0.3718737E-04) number of electron 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1.17792 7.63415 -0.006885 -0.002551 0.001914 13.31278 0.97285 8.78405 0.000034 -0.002888 0.000264 12.15168 0.20516 8.76366 0.003059 0.001129 -0.004091 11.78796 12.95847 7.67589 -0.009356 -0.007256 -0.006439 11.46105 0.30775 10.06170 -0.017620 -0.008136 -0.001139 0.04676 1.49876 10.19659 -0.019236 0.020938 -0.001037 11.92373 1.48277 12.21570 -0.010196 -0.003619 0.007988 10.57343 1.49532 12.61394 -0.005964 -0.001066 -0.005515 10.20700 1.94219 0.41189 0.009201 0.003583 0.000914 11.17761 2.40991 1.29952 -0.008930 0.000248 0.008678 12.52340 2.37535 0.92625 -0.002617 -0.001356 -0.006256 12.89720 1.90395 13.14115 0.001123 -0.002597 -0.009967 9.78124 3.40656 3.06064 0.003271 -0.000921 -0.012307 8.83329 4.05494 2.26131 -0.004168 0.001031 0.004941 7.76989 4.74081 2.85612 -0.010144 -0.000753 -0.005720 7.64094 4.78295 4.24305 0.006717 0.001929 0.003312 8.58492 4.11722 5.03864 -0.010644 -0.000578 0.003753 9.64271 3.42889 4.45685 -0.004939 0.001775 0.003652 5.40716 5.41183 5.41422 -0.019726 -0.022916 -0.012505 5.13286 6.55497 6.36106 -0.004765 -0.012488 -0.011334 6.24245 7.40877 6.34753 -0.006927 -0.002931 -0.003878 7.18556 6.91718 5.31984 0.016755 0.002710 -0.011579 6.38777 8.49312 7.20942 0.001863 0.019031 0.010019 5.31761 8.70643 8.06693 0.010052 0.003061 0.000935 4.16385 7.92134 8.03070 -0.016276 0.010593 0.016971 4.03953 6.81277 7.18979 0.003223 -0.011521 -0.011043 3.16166 8.55065 8.93935 0.005071 0.004802 -0.004334 5.12033 9.81012 9.03798 -0.002747 0.004298 0.004849 3.05631 10.84490 10.00671 0.006924 -0.002049 0.005111 1.69222 11.00135 9.73912 -0.031732 0.019955 -0.000979 1.02598 12.17424 10.08747 -0.008757 0.028292 0.006378 1.73065 13.25645 10.62514 -0.006079 -0.017810 -0.004336 3.06012 13.05430 11.01314 0.004955 0.006006 0.000649 3.71473 11.85476 10.72970 -0.002180 0.011445 0.003032 1.49216 3.65220 10.04553 0.032768 0.019170 -0.014317 0.09220 3.07591 10.19726 -0.003001 -0.024063 0.011616 12.56561 3.60837 9.21144 -0.007350 0.016035 -0.016725 12.96205 4.33218 8.13769 0.005368 0.005208 -0.011678 0.90145 4.55318 7.85891 -0.010530 -0.009983 0.009427 1.85796 4.20202 8.74830 -0.002699 -0.005256 0.004817 11.07902 5.91117 7.93184 0.007870 -0.013249 0.001272 10.87125 7.03856 7.01702 -0.001694 0.008711 -0.002315 11.51422 6.75410 5.80363 0.006200 -0.008423 0.003575 12.30011 5.50727 5.98937 0.006874 -0.015333 -0.002705 11.38767 7.58129 4.68957 0.008630 -0.009977 -0.000449 10.63099 8.72883 4.90606 -0.001358 0.007426 -0.013434 10.10854 9.05969 6.15803 0.007786 -0.013027 0.022464 10.18732 8.22118 7.25820 -0.014634 0.005881 0.022341 9.33326 10.30936 6.03633 0.003405 0.005814 -0.029504 10.10009 9.71607 3.92867 -0.005074 0.006144 -0.006360 8.61716 11.74680 4.15282 0.008255 0.003974 0.025078 7.82335 11.63840 3.00742 -0.018378 0.006955 -0.022559 7.03345 12.71265 2.59522 -0.010608 -0.007187 -0.018735 7.03861 0.36260 3.34028 0.002042 -0.006493 -0.003390 7.87888 0.48488 4.45235 0.018188 0.013400 0.026384 8.66716 12.95873 4.85398 0.004701 0.001876 0.006344 5.58867 1.72652 1.94647 0.004929 0.007041 -0.007005 4.40459 2.46198 2.05619 0.012520 -0.007681 -0.010100 3.76113 2.87867 0.89355 -0.000033 -0.000568 0.001574 4.27886 2.55708 13.10603 0.010422 0.000096 -0.000920 5.46055 1.82088 13.02071 -0.012951 0.002701 -0.000007 6.13466 1.41192 0.69964 -0.013711 0.003231 0.028915 12.06544 6.91426 10.95697 0.001510 0.003291 -0.004386 3.39285 8.54034 1.84372 0.001207 -0.002429 0.004649 6.18560 2.16153 8.84375 -0.005012 0.002349 0.001011 8.41022 7.47466 12.34210 0.005044 -0.005587 0.008025 13.38860 13.07982 4.39306 -0.001828 -0.003262 -0.012074 12.28325 1.06031 10.90083 0.002508 0.005249 -0.002494 6.71877 5.66307 4.90402 0.001188 -0.008743 -0.007126 3.76191 9.72116 9.47167 -0.006802 -0.015967 -0.004321 12.04665 5.07542 7.33733 -0.003971 -0.012789 0.009315 9.30914 10.62630 4.67368 0.010487 -0.014663 -0.013377 3.78907 11.17024 6.71643 0.005382 0.007734 0.012436 12.19056 4.89483 12.10836 0.001573 -0.012849 0.013075 12.52946 9.01707 10.07739 0.005741 -0.007820 0.012505 3.09980 6.29187 2.45469 -0.004062 -0.010760 0.009863 3.31907 10.53588 0.60447 -0.000862 0.002166 0.000963 12.25058 11.52277 12.64342 -0.002764 -0.003013 -0.003023 7.76652 1.06738 10.19681 -0.002418 -0.003193 0.004188 4.79849 3.83579 7.97759 0.005513 0.003772 -0.000429 9.76096 5.77883 13.27599 0.004754 -0.002498 -0.002494 6.49289 8.44713 11.37529 0.007168 0.011496 -0.014506 10.92756 2.78808 2.61173 -0.007804 0.002803 -0.010407 11.94980 11.34791 5.05058 -0.004361 0.003281 -0.003320 1.50459 1.26879 4.57388 0.010489 0.005294 -0.005964 10.35701 13.37341 10.31842 -0.001398 -0.001176 -0.004530 2.25805 3.71758 11.01386 -0.002117 -0.008679 -0.017354 1.23445 1.01155 10.82802 0.016041 -0.012816 0.009313 4.70557 4.46461 5.12459 0.021219 0.028790 0.010834 8.18003 7.47602 4.87725 -0.014107 -0.011186 0.009504 2.02363 8.15101 9.15589 -0.009625 -0.009889 -0.004003 5.93465 10.64839 9.37819 -0.014048 -0.000132 -0.009193 6.21215 1.43586 3.14759 0.008391 0.007799 0.002702 10.52498 5.70379 9.01011 0.000002 -0.007496 0.010383 13.04592 4.94199 5.20924 -0.001460 -0.000809 0.002809 8.77891 10.92694 6.94179 -0.014102 0.008696 0.020046 10.24454 9.73830 2.72106 -0.004319 -0.001015 0.021211 1.34815 9.94968 11.91863 0.000533 0.007552 -0.005885 1.05090 5.30525 0.47394 -0.000044 -0.001718 0.004293 5.22705 10.40946 2.41142 0.011580 0.008707 -0.011736 5.39071 11.68102 4.53802 0.013966 0.014386 -0.000719 2.22351 9.27622 6.19960 -0.010786 0.003945 0.014993 2.07619 7.99274 4.07723 -0.015353 -0.003106 -0.002297 6.50611 11.64466 6.71222 -0.013339 0.010033 0.002945 7.52002 0.09753 7.72358 0.011014 -0.000784 0.005001 3.60603 1.73185 8.49820 0.004220 0.006500 0.008677 2.58478 13.22424 7.49592 0.004401 0.002523 -0.005818 5.37619 6.21421 9.67713 0.005510 0.000151 -0.007351 8.93585 3.32578 11.86524 -0.000929 0.002834 0.000859 10.29170 7.73216 0.76904 -0.005389 -0.006197 0.003173 12.02429 9.47798 0.84998 0.006689 -0.001885 0.007892 10.14009 11.52884 11.04012 0.013353 0.001310 -0.005262 8.41116 9.77253 10.92600 0.000311 0.009764 -0.020775 1.24540 11.89652 0.10442 -0.007072 -0.002316 -0.001027 1.80982 12.59752 2.41931 -0.003468 -0.005780 -0.001691 11.07744 13.13562 3.24678 -0.000044 -0.001004 -0.001026 10.51417 12.33866 0.97744 -0.003768 -0.001472 -0.002220 1.47287 1.84137 7.60184 0.004883 0.002700 0.000033 10.92808 12.28714 7.71012 -0.004069 -0.002203 -0.004473 9.80594 1.12109 11.93872 0.005456 -0.000526 -0.005856 9.15910 1.90191 0.70775 -0.004502 0.002749 -0.005292 13.28227 2.69350 1.64281 -0.000797 0.003023 0.002940 0.48467 1.86522 12.88675 0.006760 -0.000490 0.001901 8.96038 4.09080 1.18263 -0.000357 0.004252 -0.003027 7.05451 5.27807 2.23173 -0.004553 0.001175 0.000517 8.49683 4.16308 6.12655 -0.000018 -0.000314 0.001276 10.39053 2.92184 5.06870 0.000479 0.003471 -0.004168 7.26154 9.14452 7.21574 -0.003813 -0.001828 -0.001849 3.14465 6.19467 7.17597 -0.008457 -0.004898 -0.001956 1.11257 10.20046 9.28781 -0.001157 -0.009753 -0.012005 13.42707 12.19886 9.92623 0.009111 -0.002443 -0.000028 3.59413 0.31514 11.52898 -0.012246 0.002423 -0.006130 4.75389 11.73320 11.02245 0.006835 0.006178 0.000958 13.23108 3.37535 11.20703 0.002917 0.008850 0.002652 11.50860 3.44363 9.41785 0.005789 0.000880 -0.000046 1.17426 5.03438 6.91959 0.001543 0.004466 -0.008935 2.91083 4.41646 8.56882 -0.001469 -0.008090 -0.005626 11.81881 7.33134 3.71934 -0.002504 0.002810 0.006912 9.73511 8.46492 8.22049 0.010142 -0.003181 -0.011511 7.79768 10.70133 2.45231 0.000688 -0.012037 0.001008 6.37926 12.59861 1.73189 0.002864 0.000503 0.003266 7.87145 1.42182 5.00642 -0.005496 -0.004434 -0.009105 9.29741 13.05102 5.73609 0.001070 0.005580 0.007409 4.02025 2.71241 3.04553 0.005088 0.002323 0.020458 2.84675 3.46847 0.97414 -0.004883 0.000593 0.010101 5.87680 1.54724 12.05143 -0.001498 -0.011565 -0.012827 7.06956 0.86010 0.61823 0.014352 -0.014025 -0.003617 11.28311 6.66058 10.34498 0.000843 -0.007526 0.002956 3.75830 2.88493 12.20791 -0.000889 -0.002100 0.010640 ----------------------------------------------------------------------------------- total drift: -0.032069 -0.018095 0.033842 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6330589450 eV energy without entropy= -1428.6825579025 energy(sigma->0) = -1428.64955860 d Force = 0.2218086E-04[-0.192E-04, 0.635E-04] d Energy = 0.7264302E-05 0.149E-04 d Force = 0.9586505E+00[ 0.959E+00, 0.959E+00] d Ewald = 0.9586510E+00-0.474E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.3476908E-03 (-0.7969437E-02) number of electron 692.0000089 magnetization augmentation part 29.5051837 magnetization free energy = -0.142863340981E+04 energy without entropy= -0.142868281706E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 2) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) :-0.1512065E-03 (-0.1907528E-03) number of electron 692.0000089 magnetization augmentation part 29.5053467 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9261 0.9261 free energy = -0.142863356102E+04 energy without entropy= -0.142868290910E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 3) --------------------------------------- eigenvalue-minimisations : 1036 total energy-change (2. order) : 0.1266166E-04 (-0.5442812E-05) number of electron 692.0000089 magnetization augmentation part 29.5052869 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4197 1.0063 1.8330 free energy = -0.142863354836E+04 energy without entropy= -0.142868289322E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 4) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) : 0.2103763E-05 (-0.2201353E-05) number of electron 692.0000089 magnetization augmentation part 29.5052869 magnetization free energy = -0.142863354625E+04 energy without entropy= -0.142868284225E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2419 3 -55.2591 4 -57.1724 5 -55.1034 6 -55.3080 7 -55.3251 8 -55.2080 9 -57.2486 10 -57.2683 11 -55.3580 12 -54.4399 13 -54.3218 14 -55.8738 15 -54.3765 16 -54.4926 17 -55.6902 18 -54.2660 19 -54.3660 20 -55.4147 21 -54.4187 22 -54.2565 23 -57.4380 24 -55.5453 25 -55.5418 26 -57.4772 27 -55.4440 28 -55.5503 29 -55.5162 30 -55.3648 31 -57.4128 32 -57.4633 33 -55.3361 34 -54.1381 35 -54.0883 36 -55.4481 37 -53.8992 38 -54.1568 39 -55.5914 40 -54.1574 41 -54.3230 42 -55.2711 43 -54.2831 44 -54.1431 45 -57.3192 46 -55.3463 47 -55.4271 48 -57.3125 49 -55.2950 50 -55.4948 51 -55.2683 52 -55.2143 53 -56.9558 54 -57.5090 55 -55.3912 56 -54.2225 57 -54.3095 58 -55.7187 59 -54.1967 60 -54.2926 61 -55.9962 62 -54.4018 63 -54.5754 64 -55.4208 65 -54.6800 66 -54.5237 67 -57.2339 68 -55.4091 69 -55.4062 70 -57.2934 71 -55.2466 72 -55.3509 73 -55.3989 74 -55.3288 75 -57.3364 76 -57.1890 77 -55.3257 78 -54.1869 79 -54.2415 80 -55.7690 81 -54.1536 82 -54.2012 83 -56.4620 84 -55.0502 85 -55.0485 86 -56.0609 87 -55.1925 88 -54.6321 89 -57.8806 90 -55.6122 91 -55.6194 92 -57.7318 93 -55.4266 94 -55.4542 95 -55.4358 96 -55.4131 97 -57.3619 98 -57.3074 99 -55.4632 100 -54.5581 101 -54.4456 102 -55.8805 103 -54.3315 104 -54.5350 105 -55.4796 106 -53.8074 107 -53.8666 108 -53.6682 109 -53.9944 110 -54.0624 111 -70.2725 112 -70.6256 113 -70.9186 114 -70.8834 115 -70.6985 116 -70.5749 117 -70.6056 118 -70.7072 119 -71.1992 120 -70.8087 121 -77.2628 122 -75.8460 123 -75.8189 124 -75.9485 125 -76.0046 126 -76.8734 127 -76.1088 128 -76.1988 129 -76.1528 130 -76.1657 131 -77.3116 132 -76.0962 133 -75.9478 134 -75.5365 135 -75.7646 136 -77.1977 137 -75.8646 138 -76.0271 139 -76.0205 140 -75.8949 141 -77.1456 142 -76.6971 143 -76.4535 144 -76.0737 145 -75.9979 146 -37.9659 147 -38.1162 148 -37.6264 149 -37.6347 150 -37.7557 151 -37.7698 152 -37.4797 153 -37.5161 154 -37.7545 155 -37.6551 156 -38.4153 157 -38.2245 158 -37.2976 159 -37.4222 160 -36.9679 161 -37.2935 162 -37.3440 163 -37.4332 164 -37.5894 165 -37.4534 166 -38.2991 167 -38.1289 168 -37.2561 169 -37.7293 170 -37.4223 171 -37.4490 172 -37.6338 173 -37.7327 174 -38.0388 175 -37.8735 176 -38.1848 177 -38.2759 178 -37.2803 179 -37.6860 180 -37.3822 181 -37.2141 182 -37.8844 183 -38.1211 184 -38.1921 185 -37.7488 186 -38.3361 187 -38.3688 188 -37.7173 189 -37.7591 190 -37.6128 191 -37.8250 192 -36.9021 193 -37.0569 194 -37.3521 195 -37.5911 196 -39.8497 197 -36.8246 E-fermi : -0.4081 XC(G=0): -7.3478 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9892 2.00000 2 -22.6608 2.00000 3 -22.6487 2.00000 4 -22.6292 2.00000 5 -22.6180 2.00000 6 -22.5804 2.00000 7 -22.5623 2.00000 8 -22.5377 2.00000 9 -22.4697 2.00000 10 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-0.012296 -0.001782 12.04645 5.07517 7.33733 -0.002055 -0.010333 0.002084 9.30908 10.62615 4.67375 0.003745 -0.007202 -0.011390 3.78941 11.17065 6.71669 0.000164 -0.006310 -0.000878 12.19084 4.89432 12.10869 0.007588 0.008831 0.007241 12.52966 9.01681 10.07773 0.002805 0.000878 0.003886 3.09953 6.29190 2.45514 -0.006997 0.000903 -0.001168 3.31911 10.53613 0.60453 -0.002109 -0.002113 0.000109 12.25059 11.52277 12.64338 -0.004564 -0.005058 -0.003592 7.76642 1.06695 10.19699 -0.006669 0.002663 0.000845 4.79875 3.83585 7.97772 0.004876 0.001410 -0.001870 9.76103 5.77849 13.27558 0.009985 0.000380 0.003513 6.49358 8.44771 11.37436 0.013310 0.001590 -0.008124 10.92726 2.78823 2.61143 -0.004644 0.002070 -0.005505 11.94961 11.34791 5.05042 -0.006064 0.000163 -0.002829 1.50479 1.26863 4.57384 -0.003851 -0.006958 0.003471 10.35705 13.37313 10.31813 -0.012137 -0.004365 -0.000383 2.25854 3.71697 11.01320 0.005286 -0.006203 -0.006441 1.23430 1.01158 10.82795 0.016989 -0.015658 0.008990 4.70556 4.46475 5.12467 -0.002608 -0.003503 0.000229 8.17981 7.47587 4.87767 0.005778 -0.000286 -0.000464 2.02345 8.15066 9.15547 -0.000861 -0.002996 -0.003177 5.93421 10.64881 9.37794 -0.009924 0.003976 -0.005363 6.21267 1.43588 3.14754 0.008660 0.006428 0.002619 10.52525 5.70365 9.01033 0.002427 -0.005633 0.003744 13.04594 4.94185 5.20940 0.004335 -0.005702 -0.004453 8.77844 10.92725 6.94203 0.001547 -0.007668 -0.006746 10.24457 9.73825 2.72140 -0.003784 0.001913 0.000334 1.34838 9.94944 11.91874 -0.000156 0.012295 -0.008552 1.05100 5.30554 0.47413 -0.000273 -0.012212 0.009717 5.22718 10.40952 2.41130 0.007735 0.008068 -0.005817 5.39108 11.68128 4.53797 0.001593 0.001347 -0.000261 2.22372 9.27712 6.20002 0.000551 0.007657 0.001519 2.07612 7.99335 4.07757 -0.013244 -0.000331 -0.001288 6.50594 11.64501 6.71234 -0.002744 0.000044 -0.001181 7.52017 0.09797 7.72435 0.012000 -0.002347 0.003944 3.60653 1.73207 8.49862 -0.001002 0.009182 0.009886 2.58502 13.22435 7.49560 -0.004238 0.002639 -0.005070 5.37673 6.21429 9.67684 0.003121 0.000379 -0.009157 8.93560 3.32561 11.86514 0.003610 0.001567 0.004380 10.29141 7.73209 0.76860 -0.004555 -0.006662 0.005429 12.02412 9.47805 0.85001 0.005114 -0.001726 0.006406 10.14062 11.52870 11.03995 0.012066 0.001087 -0.006388 8.41163 9.77234 10.92526 0.001602 0.008955 -0.018142 1.24520 11.89611 0.10432 -0.006454 -0.001597 0.000146 1.80969 12.59729 2.41921 0.002000 -0.005489 0.001043 11.07750 13.13565 3.24667 -0.005187 0.000366 0.003046 10.51404 12.33854 0.97736 -0.000022 -0.001146 -0.001077 1.47270 1.84121 7.60184 0.006478 0.003703 -0.000451 10.92803 12.28710 7.70978 -0.004958 -0.002707 -0.003105 9.80603 1.12114 11.93848 0.002184 -0.001931 -0.007745 9.15900 1.90205 0.70751 -0.001625 0.003025 -0.005913 13.28204 2.69353 1.64286 -0.001768 0.002387 0.001026 0.48470 1.86522 12.88682 0.007039 -0.001063 0.000879 8.96013 4.09101 1.18256 -0.000977 0.004238 -0.001705 7.05432 5.27827 2.23203 -0.007751 0.003021 -0.003070 8.49672 4.16317 6.12658 -0.000554 -0.000212 0.002553 10.39046 2.92202 5.06841 0.000257 0.003442 -0.002959 7.26113 9.14462 7.21587 0.003624 0.001655 -0.003563 3.14462 6.19465 7.17589 -0.008631 -0.004400 -0.001580 1.11243 10.20047 9.28746 -0.001943 -0.007095 -0.010747 13.42701 12.19921 9.92606 0.004588 -0.001963 -0.000476 3.59368 0.31530 11.52855 -0.008426 0.005946 -0.002872 4.75374 11.73301 11.02197 0.006512 0.008018 0.002293 13.23124 3.37572 11.20691 0.002021 0.008355 0.004242 11.50871 3.44375 9.41760 0.000818 0.000445 0.000196 1.17416 5.03442 6.91927 -0.000581 0.000226 -0.000533 2.91093 4.41593 8.56827 -0.006284 -0.007908 -0.005367 11.81862 7.33139 3.71963 -0.000850 0.001594 0.004287 9.73512 8.46503 8.22039 0.005853 -0.002274 -0.000317 7.79789 10.70112 2.45283 -0.001187 -0.013063 -0.002155 6.37946 12.59870 1.73213 -0.005952 -0.001885 -0.009591 7.87155 1.42155 5.00623 -0.004015 0.006675 -0.001141 9.29751 13.05064 5.73626 0.001255 0.005731 0.008170 4.02089 2.71227 3.04617 0.009848 -0.000902 0.008016 2.84698 3.46846 0.97483 -0.000946 -0.002070 0.009212 5.87650 1.54681 12.05148 -0.001810 -0.011229 -0.009124 7.06961 0.85959 0.61808 0.005372 -0.008425 -0.000932 11.28340 6.66008 10.34530 0.002184 -0.006170 0.003390 3.75815 2.88485 12.20833 0.001998 -0.003831 0.013413 ----------------------------------------------------------------------------------- total drift: -0.030841 -0.011930 0.029509 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6335462516 eV energy without entropy= -1428.6828422523 energy(sigma->0) = -1428.64997825 d Force = 0.4791638E-03[ 0.251E-03, 0.707E-03] d Energy = 0.4873067E-03-0.814E-05 d Force =-0.1333147E+01[-0.133E+01,-0.133E+01] d Ewald =-0.1333148E+01 0.648E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000487 1 .order -0.000479 -0.000707 -0.000251 (g-gl).g = 0.205E-02 g.g = 0.252E-02 gl.gl = 0.289E-02 g(Force) = 0.252E-02 g(Stress)= 0.000E+00 ortho = 0.178E-03 gamma = 0.70763 trial = 0.26705 opt step = 0.41404 (harmonic = 0.41404) maximal distance =0.00140329 next E = -1428.633607 (d E = -0.00055) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.4109374E-04 (-0.2408927E-02) number of electron 692.0000088 magnetization augmentation part 29.5054685 magnetization free energy = -0.142863358945E+04 energy without entropy= -0.142868285229E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 2) --------------------------------------- eigenvalue-minimisations : 1036 total energy-change (2. order) :-0.4475865E-04 (-0.5698858E-04) number of electron 692.0000088 magnetization augmentation part 29.5055472 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9639 0.9639 free energy = -0.142863363421E+04 energy without entropy= -0.142868284471E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 3) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) : 0.3687193E-05 (-0.1458831E-05) number of electron 692.0000088 magnetization augmentation part 29.5055472 magnetization free energy = -0.142863363052E+04 energy without entropy= -0.142868284019E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2426 3 -55.2594 4 -57.1724 5 -55.1037 6 -55.3086 7 -55.3257 8 -55.2085 9 -57.2485 10 -57.2688 11 -55.3599 12 -54.4415 13 -54.3234 14 -55.8746 15 -54.3780 16 -54.4937 17 -55.6904 18 -54.2657 19 -54.3661 20 -55.4145 21 -54.4187 22 -54.2563 23 -57.4383 24 -55.5448 25 -55.5412 26 -57.4772 27 -55.4434 28 -55.5496 29 -55.5156 30 -55.3644 31 -57.4131 32 -57.4631 33 -55.3358 34 -54.1380 35 -54.0880 36 -55.4474 37 -53.8991 38 -54.1569 39 -55.5906 40 -54.1571 41 -54.3227 42 -55.2707 43 -54.2830 44 -54.1429 45 -57.3192 46 -55.3463 47 -55.4271 48 -57.3117 49 -55.2948 50 -55.4946 51 -55.2682 52 -55.2142 53 -56.9559 54 -57.5084 55 -55.3910 56 -54.2224 57 -54.3094 58 -55.7186 59 -54.1965 60 -54.2923 61 -55.9961 62 -54.4017 63 -54.5753 64 -55.4204 65 -54.6797 66 -54.5233 67 -57.2352 68 -55.4090 69 -55.4062 70 -57.2935 71 -55.2463 72 -55.3507 73 -55.3986 74 -55.3287 75 -57.3366 76 -57.1893 77 -55.3259 78 -54.1873 79 -54.2417 80 -55.7690 81 -54.1535 82 -54.2012 83 -56.4614 84 -55.0490 85 -55.0486 86 -56.0612 87 -55.1927 88 -54.6320 89 -57.8804 90 -55.6120 91 -55.6190 92 -57.7323 93 -55.4260 94 -55.4534 95 -55.4355 96 -55.4129 97 -57.3615 98 -57.3081 99 -55.4630 100 -54.5581 101 -54.4456 102 -55.8806 103 -54.3312 104 -54.5350 105 -55.4795 106 -53.8073 107 -53.8662 108 -53.6679 109 -53.9941 110 -54.0625 111 -70.2719 112 -70.6243 113 -70.9206 114 -70.8845 115 -70.6978 116 -70.5739 117 -70.6045 118 -70.7083 119 -71.2001 120 -70.8111 121 -77.2624 122 -75.8461 123 -75.8186 124 -75.9481 125 -76.0054 126 -76.8720 127 -76.1093 128 -76.1983 129 -76.1533 130 -76.1655 131 -77.3109 132 -76.0968 133 -75.9466 134 -75.5376 135 -75.7640 136 -77.1970 137 -75.8667 138 -76.0272 139 -76.0204 140 -75.8954 141 -77.1451 142 -76.6967 143 -76.4545 144 -76.0730 145 -75.9982 146 -37.9669 147 -38.1184 148 -37.6268 149 -37.6327 150 -37.7532 151 -37.7700 152 -37.4816 153 -37.5163 154 -37.7554 155 -37.6562 156 -38.4151 157 -38.2251 158 -37.2976 159 -37.4216 160 -36.9680 161 -37.2932 162 -37.3437 163 -37.4341 164 -37.5905 165 -37.4525 166 -38.2989 167 -38.1291 168 -37.2570 169 -37.7284 170 -37.4215 171 -37.4491 172 -37.6334 173 -37.7336 174 -38.0389 175 -37.8729 176 -38.1857 177 -38.2756 178 -37.2803 179 -37.6871 180 -37.3830 181 -37.2138 182 -37.8840 183 -38.1215 184 -38.1906 185 -37.7478 186 -38.3358 187 -38.3707 188 -37.7175 189 -37.7616 190 -37.6147 191 -37.8249 192 -36.8999 193 -37.0558 194 -37.3513 195 -37.5893 196 -39.8487 197 -36.8232 E-fermi : -0.4079 XC(G=0): -7.3478 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9894 2.00000 2 -22.6605 2.00000 3 -22.6487 2.00000 4 -22.6295 2.00000 5 -22.6183 2.00000 6 -22.5806 2.00000 7 -22.5620 2.00000 8 -22.5376 2.00000 9 -22.4705 2.00000 10 -22.4452 2.00000 11 -22.4049 2.00000 12 -22.3971 2.00000 13 -22.3559 2.00000 14 -22.2864 2.00000 15 -22.2241 2.00000 16 -22.1085 2.00000 17 -22.0930 2.00000 18 -21.9840 2.00000 19 -21.9317 2.00000 20 -21.8947 2.00000 21 -21.8880 2.00000 22 -21.8739 2.00000 23 -21.8003 2.00000 24 -21.7405 2.00000 25 -21.4996 2.00000 26 -20.2733 2.00000 27 -19.9543 2.00000 28 -19.8912 2.00000 29 -19.8774 2.00000 30 -19.7732 2.00000 31 -19.7334 2.00000 32 -19.7295 2.00000 33 -19.6960 2.00000 34 -19.6539 2.00000 35 -19.3826 2.00000 36 -18.1641 2.00000 37 -18.1069 2.00000 38 -17.9774 2.00000 39 -17.9358 2.00000 40 -17.7529 2.00000 41 -17.2830 2.00000 42 -17.1340 2.00000 43 -17.1173 2.00000 44 -16.9794 2.00000 45 -16.9083 2.00000 46 -16.8499 2.00000 47 -16.7682 2.00000 48 -16.6919 2.00000 49 -16.5949 2.00000 50 -16.4124 2.00000 51 -16.0239 2.00000 52 -15.9583 2.00000 53 -15.8635 2.00000 54 -15.7576 2.00000 55 -15.6239 2.00000 56 -15.3636 2.00000 57 -15.2729 2.00000 58 -15.2563 2.00000 59 -15.0727 2.00000 60 -15.0098 2.00000 61 -14.9901 2.00000 62 -14.7845 2.00000 63 -14.7554 2.00000 64 -14.7262 2.00000 65 -14.4259 2.00000 66 -14.3390 2.00000 67 -14.2912 2.00000 68 -14.2186 2.00000 69 -14.1999 2.00000 70 -14.1777 2.00000 71 -14.0861 2.00000 72 -14.0339 2.00000 73 -13.9925 2.00000 74 -13.9713 2.00000 75 -13.9289 2.00000 76 -13.8713 2.00000 77 -13.7181 2.00000 78 -13.6529 2.00000 79 -13.4964 2.00000 80 -13.3927 2.00000 81 -13.0462 2.00000 82 -12.9249 2.00000 83 -12.8839 2.00000 84 -12.7904 2.00000 85 -12.6665 2.00000 86 -12.5690 2.00000 87 -12.5521 2.00000 88 -12.5120 2.00000 89 -12.4528 2.00000 90 -12.2917 2.00000 91 -12.1740 2.00000 92 -12.0030 2.00000 93 -11.9710 2.00000 94 -11.7449 2.00000 95 -11.7030 2.00000 96 -11.6235 2.00000 97 -11.4650 2.00000 98 -11.4529 2.00000 99 -11.3265 2.00000 100 -11.2097 2.00000 101 -11.1686 2.00000 102 -11.0746 2.00000 103 -11.0445 2.00000 104 -10.9947 2.00000 105 -10.9752 2.00000 106 -10.8993 2.00000 107 -10.8376 2.00000 108 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-7.6258 2.00000 158 -7.5755 2.00000 159 -7.5290 2.00000 160 -7.4243 2.00000 161 -7.3920 2.00000 162 -7.3449 2.00000 163 -7.2973 2.00000 164 -7.2155 2.00000 165 -7.1968 2.00000 166 -7.1612 2.00000 167 -7.1420 2.00000 168 -7.1232 2.00000 169 -7.1169 2.00000 170 -7.0996 2.00000 171 -7.0577 2.00000 172 -7.0352 2.00000 173 -7.0235 2.00000 174 -7.0038 2.00000 175 -6.9642 2.00000 176 -6.9373 2.00000 177 -6.9131 2.00000 178 -6.8896 2.00000 179 -6.8560 2.00000 180 -6.8226 2.00000 181 -6.8135 2.00000 182 -6.7971 2.00000 183 -6.7493 2.00000 184 -6.7416 2.00000 185 -6.6910 2.00000 186 -6.6877 2.00000 187 -6.6621 2.00000 188 -6.6382 2.00000 189 -6.5901 2.00000 190 -6.5724 2.00000 191 -6.5252 2.00000 192 -6.4801 2.00000 193 -6.4606 2.00000 194 -6.4412 2.00000 195 -6.3998 2.00000 196 -6.3835 2.00000 197 -6.3783 2.00000 198 -6.3565 2.00000 199 -6.3375 2.00000 200 -6.2968 2.00000 201 -6.2705 2.00000 202 -6.2282 2.00000 203 -6.1976 2.00000 204 -6.1825 2.00000 205 -6.1472 2.00000 206 -6.1292 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 -3785.48875 160.77632 -2980.86406 -191.69385 2258.29754 1123.72867 Hartree 6032.98413 9698.87376 6521.41909 -314.68787 1152.98549 213.46390 E(xc) -2772.45687 -2774.09623 -2772.05934 0.98740 5.78596 4.88280 Local -10879.85227-18579.28712-12229.65909 533.08599 -3340.35047 -1257.78417 n-local -1259.82459 -1258.57711 -1257.79480 -8.21805 0.07795 -5.15307 augment 137.08759 139.38033 140.82326 -0.35665 2.28811 0.25069 Kinetic 11611.22809 11699.71087 11662.80681 -16.70419 -80.59943 -75.18722 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.5082916 -17.4047933 -19.5137581 2.4127727 -1.5148472 4.2016054 in kB -13.3751826 -11.3511302 -12.7265636 1.5735721 -0.9879593 2.7402204 external 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.2990022E-03 (-0.6218463E-02) number of electron 692.0000088 magnetization augmentation part 29.5053914 magnetization free energy = -0.142863393321E+04 energy without entropy= -0.142868316533E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 2) --------------------------------------- eigenvalue-minimisations : 1044 total energy-change (2. order) :-0.1087541E-03 (-0.1382042E-03) number of electron 692.0000088 magnetization augmentation part 29.5054414 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9355 0.9355 free energy = -0.142863404196E+04 energy without entropy= -0.142868330357E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 3) --------------------------------------- eigenvalue-minimisations : 876 total energy-change (2. order) : 0.8125593E-05 (-0.3824526E-05) number of electron 692.0000088 magnetization augmentation part 29.5054414 magnetization free energy = -0.142863403384E+04 energy without entropy= -0.142868329552E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1557 2 -55.2427 3 -55.2596 4 -57.1717 5 -55.1042 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1152.88022 213.77409 E(xc) -2772.45623 -2774.09228 -2772.05632 0.98799 5.78602 4.88282 Local -10880.46440-18580.25294-12228.85401 532.18652 -3340.12492 -1258.37595 n-local -1259.81441 -1258.57891 -1257.79119 -8.21276 0.08319 -5.15172 augment 137.08910 139.37949 140.82453 -0.35664 2.28911 0.25091 Kinetic 11611.24309 11699.63949 11662.77360 -16.71975 -80.63064 -75.16330 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.5271044 -17.4647099 -19.5271744 2.3917880 -1.5316651 4.1846865 in kB -13.3874520 -11.3902069 -12.7353135 1.5598862 -0.9989277 2.7291862 external PRESSURE = -12.5043241 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 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-.128E+02 0.204E+02 -.222E+02 0.291E+01 -.184E+01 0.484E+01 0.436E-04 0.267E-03 0.439E-04 ----------------------------------------------------------------------------------------------- 0.925E+01 0.374E+01 0.601E+02 -.284E-13 0.203E-12 0.611E-12 -.927E+01 -.380E+01 -.602E+02 -.809E-02 0.505E-01 0.726E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.61018 6.01953 11.86988 -0.000387 0.002436 0.000014 0.30194 6.72227 12.47094 0.004170 0.008581 -0.001615 0.38556 7.99758 11.89312 0.010486 -0.007573 0.006143 12.77596 8.11127 10.86297 -0.004217 -0.007901 -0.006289 1.30789 8.94241 12.32772 0.002212 0.003207 0.000001 2.12098 8.52983 13.37669 -0.000448 -0.006409 0.004862 2.04850 7.24716 0.46830 -0.000327 0.001746 0.005571 1.14381 6.29191 0.02028 0.005084 0.002058 0.005711 2.89683 7.22032 1.68775 0.003841 0.009487 0.013071 3.01263 9.36321 0.74743 0.004983 -0.000893 0.014636 3.65726 9.12107 3.11687 -0.008581 -0.009726 -0.012269 4.59216 10.14479 3.25336 0.012063 0.013329 -0.001473 4.68013 10.86253 4.44776 0.023481 0.019216 -0.012677 3.82734 10.53632 5.49954 0.003039 0.011560 0.015275 2.89989 9.49450 5.37234 -0.020925 -0.002161 0.018697 2.81467 8.78776 4.18653 -0.003669 -0.002273 -0.003630 4.47081 12.34561 7.01747 0.010705 0.009815 0.004059 5.85915 12.44961 7.05566 -0.008411 0.004535 0.004172 6.43754 0.04120 7.63317 0.005208 0.002365 0.003119 5.62651 1.04923 8.15743 -0.004932 -0.012114 -0.006609 4.23423 0.95198 8.07557 0.001231 0.001776 0.003192 3.66258 13.36782 7.50316 0.003783 -0.002904 -0.001391 7.18129 2.07910 9.85314 -0.001083 0.007781 0.004345 7.30003 3.45181 10.41860 -0.008550 0.000185 -0.005341 6.34131 4.26355 9.80427 0.000401 0.006171 0.003476 5.65407 3.46203 8.76931 -0.000687 0.002540 -0.000159 6.13915 5.59675 10.14932 0.002837 -0.000671 -0.006553 7.01509 6.08476 11.11070 0.003642 -0.001999 0.004493 7.99312 5.28055 11.70088 0.005297 -0.008282 0.003820 8.15996 3.93338 11.39941 0.000694 0.005908 0.007023 8.84585 6.13763 12.55212 0.005790 -0.004514 0.005951 7.20854 7.48030 11.58855 0.000819 -0.006936 -0.004470 9.26583 8.59770 12.54193 0.008839 0.004065 0.002351 10.26610 8.54298 0.04865 0.000176 0.000696 0.003882 11.25128 9.52096 0.08416 0.005534 -0.000096 0.006136 11.22126 10.57723 12.64815 0.003425 0.004208 -0.005676 10.18764 10.67809 11.71707 0.001793 -0.000306 -0.007851 9.21283 9.68700 11.65770 -0.001558 0.008949 -0.013414 12.57783 12.02429 0.42576 0.000663 0.001136 -0.001077 0.44738 12.15755 0.79966 -0.005245 -0.002505 -0.004408 0.76707 12.56093 2.10199 -0.003030 -0.004344 -0.002222 13.20788 12.86294 2.99423 0.000813 0.002480 0.000156 11.87380 12.83910 2.56481 0.001851 -0.001613 -0.001639 11.55360 12.40646 1.29436 -0.002568 0.000221 -0.006450 12.55674 12.38295 5.28950 0.001691 -0.002300 -0.004382 12.60938 13.10042 6.56880 0.001730 -0.002315 -0.002274 0.19106 0.48420 6.50107 -0.001111 -0.000148 0.004547 0.67472 0.53354 5.07702 -0.002788 -0.002358 -0.006060 0.60947 1.17767 7.63390 0.001698 0.003906 -0.006058 13.31241 0.97308 8.78380 -0.000976 -0.008607 0.001603 12.15184 0.20479 8.76337 -0.011400 0.000406 -0.002684 11.78767 12.95829 7.67545 -0.001982 -0.001504 -0.003857 11.46076 0.30729 10.06138 -0.005623 -0.001560 -0.001190 0.04615 1.49897 10.19651 -0.009746 0.017147 -0.000904 11.92343 1.48243 12.21586 0.001147 -0.003413 -0.006736 10.57323 1.49523 12.61356 -0.001594 0.001865 0.001630 10.20696 1.94244 0.41144 -0.007595 -0.000045 -0.000227 11.17714 2.41010 1.29926 0.001388 -0.001744 -0.003613 12.52309 2.37534 0.92590 -0.001112 0.000477 0.002063 12.89719 1.90372 13.14093 -0.001986 -0.000214 -0.001121 9.78073 3.40676 3.06012 -0.006347 0.004600 0.003005 8.83262 4.05531 2.26123 -0.005120 0.000728 -0.004064 7.76913 4.74089 2.85621 -0.003291 -0.001083 0.000089 7.64049 4.78315 4.24321 0.003842 -0.002768 -0.004791 8.58419 4.11736 5.03875 0.002171 -0.005088 -0.000153 9.64212 3.42934 4.45661 -0.000639 -0.002212 -0.004816 5.40656 5.41169 5.41385 0.002877 -0.002055 -0.005790 5.13231 6.55459 6.36048 0.000508 0.007192 0.000881 6.24180 7.40867 6.34738 -0.003715 0.005770 0.001445 7.18514 6.91703 5.31996 0.003264 -0.002835 -0.003378 6.38735 8.49343 7.20941 -0.006967 -0.001383 -0.000235 5.31750 8.70683 8.06701 -0.010329 -0.003085 0.004207 4.16338 7.92178 8.03083 0.003915 -0.011379 -0.008769 4.03939 6.81273 7.18943 -0.007962 0.001838 0.005387 3.16126 8.55067 8.93891 -0.005703 -0.003181 -0.002612 5.11959 9.81071 9.03796 -0.001524 -0.007485 -0.006040 3.05574 10.84497 10.00637 -0.019173 0.007914 0.003899 1.69109 11.00204 9.73861 -0.002979 0.000656 -0.002775 1.02538 12.17514 10.08711 -0.005217 -0.000806 -0.002104 1.73025 13.25635 10.62474 0.000723 0.005016 0.004839 3.05969 13.05445 11.01268 0.000063 -0.000891 -0.005084 3.71424 11.85502 10.72931 0.003050 -0.000748 -0.001828 1.49316 3.65193 10.04438 -0.002916 -0.003120 -0.000282 0.09210 3.07573 10.19718 0.007053 -0.003338 -0.005710 12.56551 3.60894 9.21072 0.005578 -0.003407 0.008978 12.96198 4.33243 8.13707 0.003607 -0.005677 0.001415 0.90098 4.55300 7.85862 0.011477 0.001832 -0.010777 1.85790 4.20152 8.74762 0.005002 0.001638 -0.014802 11.07939 5.91070 7.93212 -0.004898 0.001259 0.003592 10.87157 7.03867 7.01737 -0.000518 -0.004398 0.009337 11.51461 6.75372 5.80407 -0.002680 0.006675 0.001747 12.30008 5.50663 5.98949 0.000175 -0.005136 0.000439 11.38774 7.58124 4.69023 -0.000895 0.003048 0.000493 10.63082 8.72915 4.90626 0.005558 -0.010972 0.015292 10.10863 9.05974 6.15891 -0.001192 0.004604 -0.004347 10.18723 8.22121 7.25898 0.003715 -0.003103 -0.009323 9.33259 10.30984 6.03632 0.010228 -0.011756 0.005788 10.09979 9.71628 3.92910 0.005332 -0.009873 0.001648 8.61689 11.74647 4.15365 -0.007429 0.005562 -0.011025 7.82293 11.63837 3.00744 0.007349 -0.006886 0.006863 7.03357 12.71238 2.59483 0.000997 0.006016 0.006652 7.03941 0.36224 3.34028 0.006985 0.001172 0.006441 7.87979 0.48464 4.45287 -0.001902 -0.004950 -0.006511 8.66740 12.95818 4.85464 0.005367 0.006024 0.008423 5.58956 1.72640 1.94657 0.006012 0.001816 0.015982 4.40573 2.46152 2.05677 -0.008329 0.007547 0.012273 3.76174 2.87840 0.89454 -0.002446 0.001578 0.002054 4.27926 2.55670 13.10672 -0.006333 0.007985 0.005828 5.46028 1.82023 13.02118 0.002928 -0.007889 -0.002476 6.13457 1.41123 0.70040 0.011065 -0.008623 -0.014958 12.06612 6.91366 10.95750 -0.003587 -0.012349 -0.002556 3.39255 8.54080 1.84445 0.001414 0.007228 0.009734 6.18530 2.16125 8.84464 -0.003810 -0.007108 -0.002928 8.41039 7.47468 12.34236 0.003252 0.007138 0.007387 13.38848 13.07940 4.39254 -0.001365 0.001281 0.003077 12.28287 1.06035 10.90063 -0.003430 -0.000806 -0.003511 6.71835 5.66294 4.90389 -0.003502 -0.000882 -0.003416 3.76110 9.72101 9.47136 -0.005639 -0.000513 0.004082 12.04619 5.07470 7.33731 -0.001296 -0.006533 -0.006575 9.30900 10.62591 4.67372 -0.006624 0.004024 0.001076 3.78981 11.17100 6.71693 0.003066 -0.002686 -0.000246 12.19138 4.89392 12.10918 0.006633 0.007685 0.006330 12.52994 9.01654 10.07819 0.002262 -0.004612 0.005722 3.09904 6.29204 2.45565 -0.008058 0.002287 0.000113 3.31912 10.53639 0.60461 -0.003052 -0.004761 -0.000894 12.25053 11.52267 12.64329 -0.002809 -0.002801 -0.003387 7.76615 1.06646 10.19722 -0.006825 -0.000936 0.000758 4.79916 3.83593 7.97786 0.002912 0.000344 -0.004712 9.76130 5.77806 13.27512 0.003706 0.006789 -0.000811 6.49475 8.44845 11.37303 0.014826 0.003940 -0.005574 10.92682 2.78846 2.61098 -0.001906 0.002799 0.001833 11.94927 11.34788 5.05016 -0.004176 0.002922 -0.001284 1.50492 1.26824 4.57389 0.000236 -0.003792 0.000762 10.35685 13.37266 10.31778 -0.003472 -0.000526 -0.001224 2.25934 3.71607 11.01231 0.009167 -0.004948 -0.006482 1.23435 1.01137 10.82799 0.004874 -0.005072 0.005547 4.70533 4.46465 5.12470 0.000645 0.001073 0.000642 8.17974 7.47576 4.87816 0.003302 -0.003135 0.000186 2.02327 8.15019 9.15486 -0.005901 -0.000832 -0.000955 5.93351 10.64947 9.37755 -0.010972 0.004058 -0.004443 6.21349 1.43602 3.14752 0.012433 0.003011 0.007410 10.52567 5.70340 9.01065 0.001967 -0.005684 0.005557 13.04606 4.94155 5.20950 0.000523 -0.004144 -0.000928 8.77793 10.92743 6.94206 -0.001147 -0.004398 -0.007359 10.24457 9.73823 2.72171 -0.003609 0.001715 -0.001251 1.34867 9.94934 11.91874 -0.000759 0.009245 -0.007712 1.05112 5.30566 0.47457 0.000510 -0.016867 0.012990 5.22743 10.40972 2.41111 0.005510 0.008186 -0.002020 5.39149 11.68154 4.53790 -0.000514 -0.000412 0.000727 2.22409 9.27845 6.20050 0.001772 0.007773 -0.000753 2.07585 7.99415 4.07801 -0.009330 0.004537 -0.000122 6.50577 11.64539 6.71246 0.004399 -0.006787 -0.003887 7.52055 0.09851 7.72539 0.014003 -0.004122 0.002846 3.60713 1.73252 8.49932 -0.004034 0.007349 0.008648 2.58521 13.22453 7.49510 -0.005747 0.002975 -0.004455 5.37745 6.21440 9.67632 0.000030 0.001587 -0.011514 8.93536 3.32540 11.86511 0.008360 -0.000449 0.008064 10.29097 7.73190 0.76813 -0.003393 -0.002752 0.005034 12.02396 9.47811 0.85012 0.002702 -0.000980 0.003962 10.14147 11.52853 11.03962 0.010058 0.000279 -0.007918 8.41228 9.77222 10.92406 0.004058 0.007754 -0.013641 1.24485 11.89555 0.10420 -0.003524 -0.001460 0.000327 1.80960 12.59691 2.41912 0.005992 -0.005406 0.003838 11.07746 13.13571 3.24660 -0.006344 0.000179 0.004177 10.51389 12.33838 0.97726 0.002513 -0.000653 -0.000004 1.47260 1.84106 7.60182 0.001997 0.000442 -0.001045 10.92788 12.28700 7.70929 -0.006098 -0.003634 -0.001936 9.80615 1.12117 11.93803 0.000226 -0.002160 -0.007157 9.15886 1.90228 0.70710 -0.000868 0.003324 -0.005927 13.28171 2.69360 1.64292 -0.002694 0.001504 -0.001669 0.48484 1.86520 12.88692 0.002875 -0.001709 0.000156 8.95980 4.09135 1.18246 -0.002215 0.004315 0.000307 7.05393 5.27859 2.23236 -0.009083 0.003054 -0.004727 8.49658 4.16328 6.12666 -0.001108 -0.000463 0.002185 10.39037 2.92231 5.06800 -0.000806 0.003732 -0.002026 7.26069 9.14481 7.21596 0.007513 0.003310 -0.004527 3.14444 6.19456 7.17576 -0.007054 -0.002529 -0.001139 1.11222 10.20040 9.28686 -0.001260 0.001354 -0.006573 13.42698 12.19964 9.92583 -0.007081 0.000299 -0.001500 3.59301 0.31563 11.52798 -0.004490 0.008511 -0.000093 4.75364 11.73289 11.02138 0.003392 0.009983 0.002853 13.23146 3.37632 11.20683 0.003254 0.006091 0.000842 11.50882 3.44391 9.41727 -0.002432 0.000719 -0.000321 1.17402 5.03445 6.91890 -0.001959 -0.003707 0.006145 2.91093 4.41512 8.56747 -0.005364 -0.006223 -0.006468 11.81838 7.33147 3.72006 0.002388 -0.000467 -0.002116 9.73519 8.46515 8.22033 -0.000558 -0.000289 0.014885 7.79814 10.70066 2.45345 -0.003173 -0.010813 -0.003972 6.37957 12.59878 1.73222 -0.010484 -0.002336 -0.016066 7.87164 1.42138 5.00603 -0.002116 0.012001 0.003561 9.29767 13.05022 5.73661 0.003070 0.006296 0.010977 4.02189 2.71204 3.04702 0.011692 -0.002250 -0.000429 2.84729 3.46840 0.97586 0.001375 -0.003589 0.007585 5.87607 1.54609 12.05144 -0.004421 -0.009616 -0.001145 7.06968 0.85884 0.61789 -0.000941 -0.004530 0.001293 11.28381 6.65934 10.34577 -0.000449 -0.005278 0.000405 3.75800 2.88467 12.20910 0.000253 -0.002260 0.007345 ----------------------------------------------------------------------------------- total drift: -0.028061 -0.007467 0.020756 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6340338385 eV energy without entropy= -1428.6832955178 energy(sigma->0) = -1428.65045440 d Force = 0.4042033E-03[ 0.288E-03, 0.520E-03] d Energy = 0.4033180E-03 0.885E-06 d Force =-0.3740242E+00[-0.374E+00,-0.374E+00] d Ewald =-0.3740237E+00-0.518E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000403 1 .order -0.000404 -0.000520 -0.000288 (g-gl).g = 0.171E-02 g.g = 0.165E-02 gl.gl = 0.252E-02 g(Force) = 0.165E-02 g(Stress)= 0.000E+00 ortho = 0.152E-03 gamma = 0.67974 trial = 0.29645 opt step = 0.66369 (harmonic = 0.66369) maximal distance =0.00184610 next E = -1428.634213 (d E = -0.00058) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1538472E-04 (-0.9505875E-02) number of electron 692.0000087 magnetization augmentation part 29.5052222 magnetization free energy = -0.142863405735E+04 energy without entropy= -0.142868342180E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 2) --------------------------------------- eigenvalue-minimisations : 1044 total energy-change (2. order) :-0.1602650E-03 (-0.2073216E-03) number of electron 692.0000087 magnetization augmentation part 29.5053004 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9528 0.9528 free energy = -0.142863421761E+04 energy without entropy= -0.142868361642E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 3) --------------------------------------- eigenvalue-minimisations : 1052 total energy-change (2. order) : 0.1189207E-04 (-0.6233131E-05) number of electron 692.0000087 magnetization augmentation part 29.5052131 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4660 0.9824 1.9496 free energy = -0.142863420572E+04 energy without entropy= -0.142868363626E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 4) --------------------------------------- eigenvalue-minimisations : 756 total energy-change (2. order) : 0.5421462E-06 (-0.2913512E-05) number of electron 692.0000087 magnetization augmentation part 29.5052131 magnetization free energy = -0.142863420518E+04 energy without entropy= -0.142868367020E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1564 2 -55.2426 3 -55.2600 4 -57.1720 5 -55.1049 6 -55.3094 7 -55.3264 8 -55.2089 9 -57.2478 10 -57.2680 11 -55.3574 12 -54.4400 13 -54.3212 14 -55.8735 15 -54.3753 16 -54.4927 17 -55.6902 18 -54.2665 19 -54.3671 20 -55.4144 21 -54.4193 22 -54.2575 23 -57.4382 24 -55.5437 25 -55.5403 26 -57.4765 27 -55.4429 28 -55.5489 29 -55.5156 30 -55.3638 31 -57.4135 32 -57.4646 33 -55.3360 34 -54.1378 35 -54.0879 36 -55.4475 37 -53.8983 38 -54.1573 39 -55.5913 40 -54.1571 41 -54.3227 42 -55.2708 43 -54.2830 44 -54.1431 45 -57.3179 46 -55.3465 47 -55.4271 48 -57.3122 49 -55.2954 50 -55.4952 51 -55.2692 52 -55.2147 53 -56.9568 54 -57.5082 55 -55.3910 56 -54.2222 57 -54.3090 58 -55.7196 59 -54.1968 60 -54.2930 61 -55.9973 62 -54.4020 63 -54.5755 64 -55.4215 65 -54.6806 66 -54.5242 67 -57.2346 68 -55.4093 69 -55.4068 70 -57.2938 71 -55.2472 72 -55.3505 73 -55.3982 74 -55.3291 75 -57.3352 76 -57.1890 77 -55.3233 78 -54.1860 79 -54.2379 80 -55.7653 81 -54.1504 82 -54.1997 83 -56.4624 84 -55.0508 85 -55.0489 86 -56.0613 87 -55.1944 88 -54.6327 89 -57.8818 90 -55.6124 91 -55.6191 92 -57.7324 93 -55.4256 94 -55.4530 95 -55.4349 96 -55.4121 97 -57.3635 98 -57.3058 99 -55.4633 100 -54.5587 101 -54.4464 102 -55.8807 103 -54.3319 104 -54.5356 105 -55.4790 106 -53.8070 107 -53.8667 108 -53.6676 109 -53.9947 110 -54.0621 111 -70.2749 112 -70.6209 113 -70.9203 114 -70.8875 115 -70.6962 116 -70.5765 117 -70.6093 118 -70.7068 119 -71.2013 120 -70.8102 121 -77.2633 122 -75.8500 123 -75.8156 124 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-0.006410 -0.008669 11.38780 7.58123 4.69044 -0.005706 0.006198 0.007351 10.63079 8.72918 4.90648 0.008037 -0.013842 0.019788 10.10872 9.05975 6.15920 -0.008510 0.012303 -0.003736 10.18714 8.22125 7.25935 0.014771 -0.009485 -0.026973 9.33224 10.31016 6.03658 0.033682 -0.041869 -0.019762 10.09970 9.71625 3.92947 0.009228 -0.010391 -0.020446 8.61670 11.74647 4.15397 -0.007449 -0.001517 -0.024367 7.82278 11.63830 3.00744 0.014818 -0.008477 0.016430 7.03363 12.71239 2.59477 0.001275 0.000687 0.005054 7.03985 0.36203 3.34037 0.003744 0.009833 0.007375 7.88019 0.48442 4.45302 -0.008280 0.002187 -0.008213 8.66758 12.95806 4.85505 0.004036 0.002264 0.003928 5.58997 1.72641 1.94685 0.007596 -0.001731 0.010243 4.40611 2.46140 2.05717 -0.011026 0.010607 0.009300 3.76194 2.87833 0.89492 0.001251 -0.000439 0.005781 4.27934 2.55666 13.10693 -0.006561 0.006500 0.021107 5.46011 1.81992 13.02136 0.012883 -0.013162 -0.005402 6.13470 1.41081 0.70062 0.006515 -0.003748 -0.023365 12.06634 6.91333 10.95764 -0.002607 -0.018946 0.001759 3.39253 8.54114 1.84503 -0.006212 0.000595 -0.007461 6.18514 2.16108 8.84498 -0.004638 -0.009843 -0.005679 8.41054 7.47477 12.34258 -0.001001 0.008125 0.004393 13.38841 13.07924 4.39237 -0.001177 0.002300 0.002337 12.28272 1.06038 10.90052 -0.007731 -0.002498 -0.005045 6.71814 5.66283 4.90377 -0.002369 0.005295 -0.001435 3.76074 9.72083 9.47123 -0.008443 0.011447 0.009507 12.04598 5.07429 7.33729 -0.001394 -0.002100 -0.012689 9.30894 10.62571 4.67362 -0.014513 0.013827 0.015000 3.79009 11.17116 6.71703 0.008762 0.010843 0.011002 12.19186 4.89377 12.10958 -0.002303 -0.010119 0.007778 12.53015 9.01639 10.07852 0.003492 -0.021367 0.015861 3.09862 6.29220 2.45597 -0.004797 -0.007404 0.007681 3.31910 10.53653 0.60466 -0.002695 -0.002813 -0.002905 12.25043 11.52255 12.64320 0.001324 0.002160 -0.003905 7.76589 1.06615 10.19738 -0.000613 -0.010804 0.002855 4.79949 3.83600 7.97794 0.001085 -0.001080 -0.005608 9.76160 5.77776 13.27483 -0.009450 0.014790 -0.009291 6.49573 8.44896 11.37201 0.007781 0.012082 -0.002188 10.92648 2.78864 2.61063 0.000807 0.003214 0.008626 11.94898 11.34786 5.04996 0.000103 0.007754 0.001330 1.50493 1.26785 4.57399 0.014792 0.010342 -0.009379 10.35658 13.37228 10.31753 0.014614 0.008369 -0.003702 2.26000 3.71538 11.01165 0.003775 -0.000867 -0.013078 1.23452 1.01109 10.82808 -0.012477 0.011199 0.000577 4.70505 4.46444 5.12469 0.022177 0.029306 0.007865 8.17980 7.47572 4.87847 -0.016841 -0.016030 0.006560 2.02316 8.14985 9.15439 -0.020848 -0.003198 0.003507 5.93293 10.65000 9.37724 -0.013469 -0.001752 -0.004902 6.21414 1.43617 3.14753 0.015875 -0.001253 0.013109 10.52601 5.70318 9.01088 -0.002415 -0.007070 0.012226 13.04620 4.94127 5.20952 -0.008734 0.002073 0.008030 8.77762 10.92745 6.94193 -0.014486 0.012764 0.014895 10.24454 9.73825 2.72187 -0.004356 -0.000098 0.013675 1.34888 9.94939 11.91867 -0.001093 0.001804 -0.004804 1.05120 5.30561 0.47497 0.001635 -0.015405 0.013070 5.22766 10.40992 2.41096 0.005675 0.008768 -0.001922 5.39174 11.68169 4.53786 0.006025 0.007179 0.001776 2.22440 9.27947 6.20080 -0.004762 0.004987 0.006011 2.07556 7.99473 4.07833 -0.005437 0.008689 0.000469 6.50567 11.64563 6.71251 0.005775 -0.008268 -0.004514 7.52092 0.09887 7.72617 0.016133 -0.005204 0.001929 3.60753 1.73291 8.49991 -0.004050 0.002931 0.005874 2.58528 13.22468 7.49472 -0.001104 0.003245 -0.004109 5.37798 6.21449 9.67587 -0.002337 0.002803 -0.012999 8.93523 3.32526 11.86513 0.011422 -0.002075 0.010194 10.29062 7.73171 0.76784 -0.002498 0.002829 0.002421 12.02388 9.47815 0.85024 0.000623 -0.000127 0.001522 10.14217 11.52841 11.03933 0.008339 -0.000318 -0.008948 8.41277 9.77220 10.92308 0.006073 0.006881 -0.009759 1.24455 11.89515 0.10412 -0.000150 -0.001619 -0.000574 1.80956 12.59660 2.41907 0.007226 -0.005406 0.005273 11.07738 13.13576 3.24659 -0.004037 -0.001066 0.002563 10.51380 12.33826 0.97718 0.003214 -0.000297 0.000429 1.47258 1.84098 7.60181 -0.005120 -0.004654 -0.001424 10.92773 12.28690 7.70893 -0.006949 -0.004548 -0.001319 9.80624 1.12117 11.93765 0.000142 -0.001497 -0.005164 9.15876 1.90246 0.70676 -0.001907 0.003429 -0.005468 13.28146 2.69367 1.64297 -0.003370 0.000736 -0.004122 0.48500 1.86518 12.88699 -0.002981 -0.002069 0.000011 8.95955 4.09162 1.18237 -0.003097 0.004328 0.001852 7.05358 5.27885 2.23256 -0.008416 0.001896 -0.004482 8.49647 4.16336 6.12674 -0.001255 -0.000794 0.000599 10.39030 2.92254 5.06769 -0.002193 0.004340 -0.001998 7.26044 9.14498 7.21600 0.007207 0.002576 -0.004757 3.14426 6.19447 7.17565 -0.004762 -0.000430 -0.000916 1.11206 10.20031 9.28635 0.000420 0.009944 -0.002252 13.42697 12.19994 9.92566 -0.019554 0.002546 -0.002616 3.59247 0.31592 11.52757 -0.002055 0.009347 0.001227 4.75361 11.73288 11.02098 -0.000362 0.011195 0.002681 13.23163 3.37681 11.20681 0.005673 0.003546 -0.005129 11.50889 3.44403 9.41704 -0.003362 0.001067 -0.001024 1.17390 5.03446 6.91867 -0.002028 -0.005313 0.008318 2.91087 4.41448 8.56686 -0.000572 -0.003796 -0.007871 11.81821 7.33154 3.72039 0.005421 -0.002220 -0.008533 9.73527 8.46522 8.22033 -0.005878 0.001674 0.026630 7.79830 10.70022 2.45386 -0.004331 -0.006786 -0.003841 6.37956 12.59881 1.73216 -0.009976 -0.001323 -0.015081 7.87168 1.42135 5.00591 -0.000828 0.010844 0.003731 9.29779 13.04997 5.73693 0.005463 0.007001 0.014014 4.02271 2.71185 3.04765 0.010510 -0.001590 -0.002406 2.84752 3.46834 0.97666 0.001542 -0.003671 0.005980 5.87576 1.54549 12.05136 -0.007323 -0.007364 0.006574 7.06973 0.85827 0.61776 -0.002230 -0.003362 0.002020 11.28413 6.65877 10.34614 -0.005243 -0.005067 -0.004158 3.75793 2.88450 12.20977 -0.004004 0.001092 -0.002741 ----------------------------------------------------------------------------------- total drift: -0.035087 -0.011129 0.034452 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6342051796 eV energy without entropy= -1428.6836702018 energy(sigma->0) = -1428.65069352 d Force = 0.1586080E-03[-0.395E-04, 0.357E-03] d Energy = 0.1713411E-03-0.127E-04 d Force =-0.4639647E+00[-0.464E+00,-0.464E+00] d Ewald =-0.4639646E+00-0.777E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.2167624E-03 (-0.3305979E-02) number of electron 692.0000087 magnetization augmentation part 29.5052329 magnetization free energy = -0.142863442248E+04 energy without entropy= -0.142868393253E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 2) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) :-0.5828372E-04 (-0.7214387E-04) number of electron 692.0000087 magnetization augmentation part 29.5052275 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9485 0.9485 free energy = -0.142863448077E+04 energy without entropy= -0.142868403224E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 3) --------------------------------------- eigenvalue-minimisations : 644 total energy-change (2. order) : 0.4113543E-05 (-0.1505648E-05) number of electron 692.0000087 magnetization augmentation part 29.5052275 magnetization free energy = -0.142863447665E+04 energy without entropy= -0.142868403569E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1567 2 -55.2424 3 -55.2592 4 -57.1717 5 -55.1045 6 -55.3090 7 -55.3256 8 -55.2089 9 -57.2476 10 -57.2681 11 -55.3566 12 -54.4400 13 -54.3208 14 -55.8729 15 -54.3741 16 -54.4918 17 -55.6899 18 -54.2665 19 -54.3676 20 -55.4143 21 -54.4195 22 -54.2576 23 -57.4382 24 -55.5438 25 -55.5401 26 -57.4764 27 -55.4426 28 -55.5487 29 -55.5153 30 -55.3639 31 -57.4139 32 -57.4641 33 -55.3361 34 -54.1378 35 -54.0880 36 -55.4476 37 -53.8985 38 -54.1578 39 -55.5914 40 -54.1574 41 -54.3231 42 -55.2713 43 -54.2836 44 -54.1435 45 -57.3185 46 -55.3464 47 -55.4270 48 -57.3122 49 -55.2952 50 -55.4951 51 -55.2692 52 -55.2149 53 -56.9573 54 -57.5077 55 -55.3910 56 -54.2224 57 -54.3091 58 -55.7197 59 -54.1966 60 -54.2930 61 -55.9973 62 -54.4024 63 -54.5759 64 -55.4217 65 -54.6809 66 -54.5241 67 -57.2347 68 -55.4086 69 -55.4057 70 -57.2933 71 -55.2464 72 -55.3499 73 -55.3974 74 -55.3285 75 -57.3346 76 -57.1882 77 -55.3223 78 -54.1858 79 -54.2376 80 -55.7646 81 -54.1496 82 -54.1992 83 -56.4626 84 -55.0508 85 -55.0492 86 -56.0616 87 -55.1946 88 -54.6332 89 -57.8824 90 -55.6124 91 -55.6190 92 -57.7324 93 -55.4253 94 -55.4532 95 -55.4352 96 -55.4126 97 -57.3633 98 -57.3060 99 -55.4636 100 -54.5591 101 -54.4471 102 -55.8811 103 -54.3325 104 -54.5365 105 -55.4794 106 -53.8071 107 -53.8667 108 -53.6676 109 -53.9948 110 -54.0625 111 -70.2752 112 -70.6206 113 -70.9205 114 -70.8875 115 -70.6968 116 -70.5764 117 -70.6091 118 -70.7053 119 -71.2020 120 -70.8099 121 -77.2628 122 -75.8503 123 -75.8152 124 -75.9490 125 -76.0056 126 -76.8735 127 -76.1099 128 -76.1973 129 -76.1523 130 -76.1676 131 -77.3135 132 -76.0955 133 -75.9490 134 -75.5379 135 -75.7644 136 -77.1881 137 -75.8620 138 -76.0250 139 -76.0194 140 -75.8942 141 -77.1454 142 -76.7000 143 -76.4535 144 -76.0789 145 -75.9933 146 -37.9619 147 -38.1171 148 -37.6274 149 -37.6379 150 -37.7585 151 -37.7665 152 -37.4818 153 -37.5198 154 -37.7547 155 -37.6543 156 -38.4146 157 -38.2259 158 -37.2944 159 -37.4203 160 -36.9678 161 -37.2922 162 -37.3448 163 -37.4350 164 -37.5894 165 -37.4524 166 -38.2943 167 -38.1308 168 -37.2564 169 -37.7291 170 -37.4203 171 -37.4460 172 -37.6329 173 -37.7333 174 -38.0398 175 -37.8721 176 -38.1847 177 -38.2725 178 -37.2742 179 -37.6924 180 -37.3817 181 -37.2107 182 -37.8806 183 -38.1218 184 -38.1913 185 -37.7521 186 -38.3379 187 -38.3756 188 -37.7158 189 -37.7610 190 -37.6136 191 -37.8297 192 -36.9004 193 -37.0557 194 -37.3468 195 -37.5895 196 -39.8549 197 -36.8288 E-fermi : -0.4082 XC(G=0): -7.3478 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9918 2.00000 2 -22.6515 2.00000 3 -22.6479 2.00000 4 -22.6305 2.00000 5 -22.6225 2.00000 6 -22.5813 2.00000 7 -22.5624 2.00000 8 -22.5388 2.00000 9 -22.4694 2.00000 10 -22.4456 2.00000 11 -22.4012 2.00000 12 -22.3966 2.00000 13 -22.3552 2.00000 14 -22.2883 2.00000 15 -22.2269 2.00000 16 -22.1098 2.00000 17 -22.0933 2.00000 18 -21.9858 2.00000 19 -21.9352 2.00000 20 -21.8967 2.00000 21 -21.8876 2.00000 22 -21.8648 2.00000 23 -21.7959 2.00000 24 -21.7412 2.00000 25 -21.4983 2.00000 26 -20.2764 2.00000 27 -19.9561 2.00000 28 -19.8945 2.00000 29 -19.8774 2.00000 30 -19.7735 2.00000 31 -19.7341 2.00000 32 -19.7266 2.00000 33 -19.6969 2.00000 34 -19.6526 2.00000 35 -19.3864 2.00000 36 -18.1631 2.00000 37 -18.1055 2.00000 38 -17.9770 2.00000 39 -17.9338 2.00000 40 -17.7524 2.00000 41 -17.2835 2.00000 42 -17.1346 2.00000 43 -17.1176 2.00000 44 -16.9801 2.00000 45 -16.9071 2.00000 46 -16.8483 2.00000 47 -16.7665 2.00000 48 -16.6919 2.00000 49 -16.5952 2.00000 50 -16.4100 2.00000 51 -16.0236 2.00000 52 -15.9584 2.00000 53 -15.8635 2.00000 54 -15.7575 2.00000 55 -15.6239 2.00000 56 -15.3650 2.00000 57 -15.2717 2.00000 58 -15.2538 2.00000 59 -15.0703 2.00000 60 -15.0090 2.00000 61 -14.9901 2.00000 62 -14.7856 2.00000 63 -14.7560 2.00000 64 -14.7264 2.00000 65 -14.4251 2.00000 66 -14.3403 2.00000 67 -14.2916 2.00000 68 -14.2173 2.00000 69 -14.1998 2.00000 70 -14.1784 2.00000 71 -14.0870 2.00000 72 -14.0339 2.00000 73 -13.9927 2.00000 74 -13.9705 2.00000 75 -13.9287 2.00000 76 -13.8710 2.00000 77 -13.7178 2.00000 78 -13.6509 2.00000 79 -13.4966 2.00000 80 -13.3925 2.00000 81 -13.0461 2.00000 82 -12.9247 2.00000 83 -12.8829 2.00000 84 -12.7886 2.00000 85 -12.6661 2.00000 86 -12.5686 2.00000 87 -12.5520 2.00000 88 -12.5114 2.00000 89 -12.4521 2.00000 90 -12.2912 2.00000 91 -12.1751 2.00000 92 -12.0033 2.00000 93 -11.9726 2.00000 94 -11.7433 2.00000 95 -11.7037 2.00000 96 -11.6236 2.00000 97 -11.4652 2.00000 98 -11.4524 2.00000 99 -11.3284 2.00000 100 -11.2115 2.00000 101 -11.1686 2.00000 102 -11.0753 2.00000 103 -11.0451 2.00000 104 -10.9942 2.00000 105 -10.9748 2.00000 106 -10.8997 2.00000 107 -10.8368 2.00000 108 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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 -3785.08354 162.70089 -2982.14690 -189.99544 2257.78691 1124.67904 Hartree 6034.17202 9700.20595 6520.02602 -313.39162 1152.65818 214.32669 E(xc) -2772.45139 -2774.08091 -2772.04724 0.98923 5.78543 4.88346 Local -10881.59808-18582.45428-12226.97515 530.10528 -3339.51533 -1259.66098 n-local -1259.78767 -1258.56977 -1257.77827 -8.21205 0.09690 -5.15484 augment 137.09263 139.37686 140.82932 -0.35772 2.29147 0.24964 Kinetic 11611.29359 11699.46176 11662.73526 -16.77261 -80.66978 -75.15839 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.5480630 -17.5451261 -19.5425743 2.3650740 -1.5662214 4.1646279 in kB -13.4011209 -11.4426530 -12.7453571 1.5424638 -1.0214647 2.7161043 external 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13.22479 7.49448 -0.000135 0.003052 -0.003863 5.37826 6.21455 9.67555 -0.001566 0.001890 -0.012846 8.93523 3.32517 11.86520 0.010304 -0.000529 0.009911 10.29041 7.73163 0.76769 -0.002151 0.004475 0.002237 12.02384 9.47817 0.85031 0.000875 0.000277 0.001671 10.14261 11.52835 11.03912 0.007570 -0.000641 -0.009546 8.41307 9.77223 10.92247 0.005614 0.006154 -0.008959 1.24439 11.89491 0.10407 0.000938 -0.001789 -0.000810 1.80959 12.59639 2.41908 0.005519 -0.005675 0.004944 11.07730 13.13578 3.24661 -0.002695 -0.001815 0.001293 10.51377 12.33819 0.97714 0.002165 -0.000276 -0.000027 1.47254 1.84091 7.60179 -0.004723 -0.004062 -0.001932 10.92760 12.28682 7.70872 -0.005639 -0.003564 -0.001154 9.80629 1.12116 11.93741 -0.000033 -0.000976 -0.003838 9.15869 1.90259 0.70654 -0.004083 0.003541 -0.004513 13.28130 2.69371 1.64297 -0.002868 0.000850 -0.004042 0.48507 1.86515 12.88703 -0.005256 -0.002217 -0.000036 8.95939 4.09180 1.18234 -0.003320 0.004200 0.001086 7.05334 5.27901 2.23264 -0.007257 0.000651 -0.003234 8.49640 4.16340 6.12679 -0.001306 -0.001059 -0.000268 10.39025 2.92269 5.06750 -0.001801 0.003827 -0.001612 7.26035 9.14508 7.21599 0.004674 0.000666 -0.004914 3.14412 6.19441 7.17559 -0.003769 0.001048 -0.000366 1.11197 10.20032 9.28606 0.000455 0.012111 -0.001187 13.42684 12.20012 9.92555 -0.021305 0.003185 -0.002645 3.59217 0.31614 11.52734 -0.001127 0.008559 0.001168 4.75360 11.73294 11.02077 -0.001192 0.010751 0.002419 13.23176 3.37710 11.20676 0.006721 0.002159 -0.007560 11.50891 3.44410 9.41691 -0.002704 0.001011 -0.000580 1.17382 5.03443 6.91860 -0.000727 -0.003586 0.004331 2.91083 4.41411 8.56647 0.003249 -0.002561 -0.008832 11.81815 7.33156 3.72051 0.005405 -0.002019 -0.008548 9.73527 8.46527 8.22049 -0.004164 0.000420 0.022911 7.79836 10.69993 2.45407 -0.004684 -0.003471 -0.002337 6.37950 12.59882 1.73203 -0.006938 -0.000433 -0.010762 7.87170 1.42141 5.00587 -0.000249 0.008050 0.002524 9.29789 13.04987 5.73719 0.005334 0.006663 0.013817 4.02322 2.71174 3.04797 0.008074 -0.000112 0.000004 2.84766 3.46828 0.97714 0.001113 -0.003306 0.005199 5.87554 1.54512 12.05135 -0.007669 -0.007185 0.007258 7.06975 0.85794 0.61770 -0.001435 -0.003826 0.001837 11.28428 6.65843 10.34631 -0.007255 -0.005867 -0.005472 3.75786 2.88442 12.21012 -0.005231 0.002182 -0.004944 ----------------------------------------------------------------------------------- total drift: -0.036947 -0.013430 0.019309 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6344766543 eV energy without entropy= -1428.6840356934 energy(sigma->0) = -1428.65099633 d Force = 0.2650837E-03[ 0.236E-03, 0.294E-03] d Energy = 0.2714747E-03-0.639E-05 d Force =-0.2089800E+00[-0.209E+00,-0.209E+00] d Ewald =-0.2089797E+00-0.249E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000271 1 .order -0.000265 -0.000294 -0.000236 (g-gl).g = 0.268E-02 g.g = 0.252E-02 gl.gl = 0.165E-02 g(Force) = 0.252E-02 g(Stress)= 0.000E+00 ortho =-0.108E-03 gamma = 1.61940 trial = 0.12499 opt step = 0.49997 (harmonic = 0.63966) maximal distance =0.00237238 next E = -1428.634957 (d E = -0.00075) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.1308289E-03 (-0.2950485E-01) number of electron 692.0000087 magnetization augmentation part 29.5051713 magnetization free energy = -0.142863434994E+04 energy without entropy= -0.142868397783E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 2) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) :-0.5014292E-03 (-0.6276193E-03) number of electron 692.0000087 magnetization augmentation part 29.5051902 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9621 0.9621 free energy = -0.142863485137E+04 energy without entropy= -0.142868458813E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 3) --------------------------------------- eigenvalue-minimisations : 1052 total energy-change (2. order) : 0.3274354E-04 (-0.1597961E-04) number of electron 692.0000087 magnetization augmentation part 29.5049914 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5065 0.9794 2.0337 free energy = -0.142863481862E+04 energy without entropy= -0.142868455299E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 4) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) : 0.4150861E-06 (-0.7666705E-05) number of electron 692.0000087 magnetization augmentation part 29.5049914 magnetization free energy = -0.142863481821E+04 energy without entropy= -0.142868466312E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1558 2 -55.2409 3 -55.2578 4 -57.1721 5 -55.1043 6 -55.3081 7 -55.3245 8 -55.2083 9 -57.2471 10 -57.2675 11 -55.3558 12 -54.4394 13 -54.3192 14 -55.8724 15 -54.3725 16 -54.4917 17 -55.6884 18 -54.2659 19 -54.3675 20 -55.4133 21 -54.4195 22 -54.2576 23 -57.4375 24 -55.5444 25 -55.5400 26 -57.4763 27 -55.4431 28 -55.5498 29 -55.5154 30 -55.3642 31 -57.4145 32 -57.4634 33 -55.3362 34 -54.1384 35 -54.0885 36 -55.4478 37 -53.8980 38 -54.1579 39 -55.5920 40 -54.1580 41 -54.3243 42 -55.2721 43 -54.2850 44 -54.1444 45 -57.3189 46 -55.3465 47 -55.4272 48 -57.3123 49 -55.2961 50 -55.4961 51 -55.2693 52 -55.2151 53 -56.9587 54 -57.5081 55 -55.3909 56 -54.2224 57 -54.3089 58 -55.7199 59 -54.1972 60 -54.2938 61 -55.9975 62 -54.4026 63 -54.5757 64 -55.4212 65 -54.6814 66 -54.5246 67 -57.2333 68 -55.4061 69 -55.4033 70 -57.2927 71 -55.2450 72 -55.3481 73 -55.3949 74 -55.3260 75 -57.3316 76 -57.1867 77 -55.3198 78 -54.1837 79 -54.2343 80 -55.7613 81 -54.1471 82 -54.1979 83 -56.4642 84 -55.0522 85 -55.0494 86 -56.0615 87 -55.1937 88 -54.6320 89 -57.8841 90 -55.6139 91 -55.6206 92 -57.7329 93 -55.4263 94 -55.4545 95 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5.78357 4.88648 Local -10882.54068-18585.36422-12224.46917 527.15028 -3338.47618 -1261.32788 n-local -1259.76565 -1258.53734 -1257.75090 -8.22083 0.11976 -5.16318 augment 137.09922 139.37318 140.83960 -0.35906 2.29329 0.24857 Kinetic 11611.36789 11699.17930 11662.69781 -16.84626 -80.67655 -75.21197 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.5791763 -17.5950458 -19.5822723 2.4013380 -1.6156646 4.2182852 in kB -13.4214124 -11.4752099 -12.7712475 1.5661146 -1.0537108 2.7510987 external PRESSURE = -12.5559566 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 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-.104E-02 ----------------------------------------------------------------------------------------------- 0.934E+01 0.399E+01 0.600E+02 0.728E-13 0.210E-12 0.330E-12 -.934E+01 -.396E+01 -.599E+02 -.359E-01 -.382E-01 -.335E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.61121 6.01874 11.87054 0.005680 0.000183 0.008513 0.30277 6.72174 12.47153 0.015870 -0.000639 0.011306 0.38660 7.99652 11.89358 0.005603 0.012489 -0.002927 12.77631 8.10957 10.86311 0.022623 -0.003907 0.023378 1.30854 8.94234 12.32824 -0.004145 0.004064 -0.009047 2.12124 8.53020 13.37785 -0.009872 -0.005833 -0.008068 2.04837 7.24778 0.46980 0.001615 -0.000861 0.006806 1.14454 6.29187 0.02156 -0.006615 -0.012050 0.005863 2.89610 7.22125 1.68954 0.007350 0.010986 0.007616 3.01258 9.36381 0.74824 0.004759 -0.008613 0.021482 3.65704 9.12254 3.11741 0.009367 0.017937 0.020945 4.59302 10.14666 3.25324 -0.017585 -0.019998 0.001982 4.68150 10.86425 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11.73311 11.02016 -0.004488 0.009358 0.001612 13.23215 3.37797 11.20664 0.009914 -0.002089 -0.015364 11.50896 3.44432 9.41650 -0.000741 0.000576 0.000599 1.17359 5.03434 6.91837 0.003280 0.002390 -0.008971 2.91072 4.41299 8.56532 0.015821 0.002069 -0.011382 11.81796 7.33163 3.72090 0.005053 -0.001455 -0.008340 9.73529 8.46543 8.22097 0.000904 -0.003523 0.011170 7.79855 10.69909 2.45468 -0.005746 0.007208 0.001882 6.37932 12.59884 1.73166 0.002765 0.002171 0.002741 7.87175 1.42156 5.00574 0.001293 -0.000615 -0.001582 9.29819 13.04957 5.73797 0.005191 0.005523 0.012989 4.02477 2.71141 3.04896 0.000299 0.004315 0.007285 2.84808 3.46810 0.97858 0.000036 -0.002441 0.002300 5.87488 1.54399 12.05133 -0.008827 -0.006007 0.009170 7.06979 0.85693 0.61752 0.001284 -0.005091 0.001093 11.28471 6.65739 10.34684 -0.014384 -0.008546 -0.010662 3.75766 2.88416 12.21117 -0.008421 0.005145 -0.011493 ----------------------------------------------------------------------------------- total drift: -0.035699 -0.007322 0.035261 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6348182096 eV energy without entropy= -1428.6846631214 energy(sigma->0) = -1428.65143318 d Force = 0.2918242E-03[-0.125E-03, 0.709E-03] d Energy = 0.3415552E-03-0.497E-04 d Force =-0.6264957E+00[-0.626E+00,-0.627E+00] d Ewald =-0.6264968E+00 0.108E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.2857426E-03 (-0.8061468E-02) number of electron 692.0000087 magnetization augmentation part 29.5045356 magnetization free energy = -0.142863510437E+04 energy without entropy= -0.142868485100E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 2) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) :-0.1425920E-03 (-0.1765996E-03) number of electron 692.0000087 magnetization augmentation part 29.5043284 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9447 0.9447 free energy = -0.142863524696E+04 energy without entropy= -0.142868503317E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 3) --------------------------------------- eigenvalue-minimisations : 956 total energy-change (2. order) : 0.8332747E-05 (-0.4273112E-05) number of electron 692.0000087 magnetization augmentation part 29.5043284 magnetization free energy = -0.142863523863E+04 energy without entropy= -0.142868500081E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1555 2 -55.2410 3 -55.2576 4 -57.1711 5 -55.1039 6 -55.3072 7 -55.3235 8 -55.2085 9 -57.2473 10 -57.2676 11 -55.3568 12 -54.4407 13 -54.3206 14 -55.8716 15 -54.3730 16 -54.4917 17 -55.6877 18 -54.2650 19 -54.3676 20 -55.4126 21 -54.4192 22 -54.2569 23 -57.4377 24 -55.5444 25 -55.5400 26 -57.4756 27 -55.4428 28 -55.5498 29 -55.5156 30 -55.3645 31 -57.4145 32 -57.4626 33 -55.3363 34 -54.1384 35 -54.0890 36 -55.4480 37 -53.8986 38 -54.1587 39 -55.5923 40 -54.1581 41 -54.3245 42 -55.2726 43 -54.2854 44 -54.1448 45 -57.3198 46 -55.3464 47 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6.81270 7.18918 -0.004588 -0.009807 -0.008850 3.16005 8.55038 8.93804 -0.009744 -0.005751 0.003970 5.11807 9.81110 9.03747 -0.020127 0.003272 0.002486 3.05336 10.84569 10.00612 0.014491 -0.009143 -0.003183 1.68906 11.00304 9.73751 0.008241 -0.013344 -0.003566 1.02405 12.17639 10.08635 -0.000897 -0.018079 -0.003558 1.72959 13.25657 10.62446 -0.007423 0.002587 -0.003129 3.05907 13.05465 11.01155 0.001226 0.005635 0.000265 3.71366 11.85530 10.72850 -0.007470 -0.003450 -0.003489 1.49439 3.65109 10.04250 -0.010152 -0.015491 -0.002783 0.09255 3.07550 10.19669 0.001508 0.027587 0.005210 12.56589 3.60949 9.21040 0.006368 -0.010941 0.008028 12.96219 4.33229 8.13626 0.002793 -0.012525 0.011806 0.90103 4.55285 7.85723 -0.004653 -0.002837 -0.000995 1.85811 4.20083 8.74539 -0.004791 -0.008947 0.001361 11.07955 5.91002 7.93290 -0.003265 -0.001679 0.000925 10.87208 7.03844 7.01865 -0.000135 -0.002608 -0.001289 11.51501 6.75356 5.80502 -0.000391 -0.005209 0.004970 12.29995 5.50529 5.98972 -0.007505 0.013567 -0.004297 11.38781 7.58132 4.69140 0.002591 -0.007759 0.004256 10.63098 8.72888 4.90779 -0.000001 0.008348 -0.005690 10.10869 9.06017 6.15995 0.001384 -0.008041 0.002045 10.18737 8.22105 7.25960 -0.001003 0.003333 0.013565 9.33225 10.30977 6.03682 -0.007075 0.004347 0.005383 10.09977 9.71578 3.92998 -0.002441 0.000680 0.004866 8.61603 11.74639 4.15419 0.018244 -0.005816 0.009458 7.82278 11.63771 3.00792 -0.003766 -0.004224 -0.005681 7.03383 12.71231 2.59470 -0.000093 -0.013003 -0.004197 7.04124 0.36174 3.34076 -0.003769 0.001417 -0.008356 7.88115 0.48401 4.45336 0.001154 0.011553 0.011695 8.66817 12.95774 4.85626 -0.004321 0.002018 -0.008874 5.59148 1.72636 1.94782 0.002662 -0.001526 -0.015217 4.40712 2.46130 2.05861 0.023195 -0.006390 -0.001163 3.76259 2.87810 0.89644 0.002483 0.000746 0.019115 4.27951 2.55664 13.10849 0.005700 -0.010311 0.009513 5.46001 1.81854 13.02173 -0.004389 -0.000746 0.002601 6.13520 1.40952 0.70054 -0.003984 0.005135 0.004556 12.06697 6.91163 10.95817 0.008442 -0.003664 0.002106 3.39215 8.54209 1.84633 -0.001440 -0.000355 -0.001757 6.18453 2.16030 8.84585 0.004262 0.009612 0.006122 8.41088 7.47523 12.34335 -0.006031 -0.009084 -0.006406 13.38818 13.07884 4.39190 -0.000265 0.001362 -0.000359 12.28191 1.06037 10.89998 -0.004709 0.000573 -0.004796 6.71750 5.66272 4.90332 0.001698 0.007860 0.000187 3.75923 9.72081 9.47122 -0.010004 0.004980 0.000911 12.04530 5.07302 7.33671 -0.002220 0.000880 0.000124 9.30823 10.62554 4.67402 0.001488 -0.009597 0.014095 3.79140 11.17222 6.71790 0.013769 0.009545 0.004475 12.19324 4.89298 12.11109 0.005228 0.004134 0.005521 12.53081 9.01530 10.07986 -0.008266 0.000416 -0.010996 3.09716 6.29249 2.45725 -0.002141 0.013012 0.007962 3.31898 10.53692 0.60474 0.001228 -0.002011 0.003861 12.25030 11.52238 12.64279 0.006867 0.009676 -0.001124 7.76496 1.06499 10.19795 -0.006807 0.009301 0.002693 4.80049 3.83615 7.97791 -0.002160 -0.000244 -0.009323 9.76238 5.77740 13.27382 0.011737 0.007701 0.009903 6.49910 8.45082 11.36892 0.013315 -0.008222 -0.001347 10.92550 2.78933 2.60995 0.002933 0.003140 0.006331 11.94805 11.34799 5.04937 -0.001843 -0.000440 -0.002487 1.50541 1.26698 4.57397 -0.002571 -0.005121 -0.003112 10.35619 13.37141 10.31672 -0.003697 0.001040 0.004955 2.26216 3.71327 11.00916 0.007350 -0.001545 -0.005167 1.23426 1.01098 10.82832 -0.031466 0.029539 -0.004063 4.70477 4.46447 5.12478 -0.006921 -0.012001 -0.007320 8.17962 7.47505 4.87954 0.010609 -0.003652 -0.005467 2.02213 8.14878 9.15310 -0.001620 0.006927 -0.000942 5.93069 10.65149 9.37609 -0.005179 -0.000643 -0.006113 6.21675 1.43661 3.14813 0.005869 0.006700 0.001555 10.52696 5.70226 9.01195 0.002194 -0.001922 -0.003436 13.04632 4.94046 5.20983 -0.004883 -0.001050 -0.000724 8.77636 10.92776 6.94184 0.010741 -0.015964 -0.010001 10.24433 9.73824 2.72267 0.002424 -0.005911 -0.007085 1.34946 9.94949 11.91829 -0.001686 -0.008001 -0.000798 1.05156 5.30499 0.47669 0.004698 0.005277 0.005033 5.22855 10.41089 2.41043 -0.001219 0.006285 0.006065 5.39294 11.68262 4.53781 0.017194 0.019784 0.003272 2.22498 9.28270 6.20214 -0.014959 0.000250 0.014972 2.07451 7.99691 4.07928 -0.000671 0.012503 0.000178 6.50559 11.64604 6.71252 0.005751 -0.003758 -0.000872 7.52256 0.09971 7.72857 -0.007151 -0.007388 -0.001638 3.60860 1.73415 8.50186 -0.001066 -0.008484 -0.001190 2.58548 13.22527 7.49338 -0.001429 0.002077 -0.002416 5.37953 6.21482 9.67397 0.003228 -0.002489 -0.010191 8.93530 3.32480 11.86562 0.003581 0.006825 0.006879 10.28948 7.73133 0.76705 -0.000566 0.007951 0.003769 12.02367 9.47827 0.85067 0.001645 0.001873 0.001614 10.14461 11.52804 11.03806 0.004351 -0.000586 -0.012343 8.41446 9.77241 10.91971 0.003592 0.002443 -0.004616 1.24370 11.89385 0.10384 0.003786 -0.001934 -0.001693 1.80970 12.59541 2.41914 -0.002510 -0.006555 0.001896 11.07700 13.13584 3.24663 0.001167 -0.004309 -0.003727 10.51361 12.33788 0.97693 -0.002173 -0.000117 -0.002425 1.47232 1.84057 7.60168 0.000330 0.000990 -0.003672 10.92703 12.28646 7.70777 0.000593 0.001099 -0.000398 9.80650 1.12112 11.93632 -0.001902 0.000200 0.000197 9.15829 1.90318 0.70555 -0.011025 0.003601 -0.000972 13.28056 2.69390 1.64293 -0.000660 0.001057 -0.003714 0.48526 1.86501 12.88720 -0.011272 -0.002613 -0.000630 8.95865 4.09263 1.18216 -0.003315 0.003099 -0.003816 7.05221 5.27968 2.23300 -0.003756 -0.003010 -0.000623 8.49608 4.16357 6.12699 -0.000902 -0.002240 -0.004237 10.39003 2.92340 5.06667 0.001980 -0.000017 0.000917 7.25988 9.14550 7.21590 -0.004451 -0.006246 -0.005375 3.14352 6.19422 7.17531 -0.001889 0.004291 0.001019 1.11157 10.20054 9.28476 -0.002737 0.013520 -0.000130 13.42602 12.20097 9.92504 -0.018773 0.003513 -0.001747 3.59081 0.31717 11.52635 0.004294 0.004201 0.001044 4.75347 11.73329 11.01987 -0.005626 0.007564 0.000765 13.23243 3.37838 11.20643 0.008818 -0.002612 -0.011172 11.50898 3.44443 9.41631 0.001504 -0.000263 0.002242 1.17351 5.03432 6.91817 0.004315 0.004676 -0.014090 2.91082 4.41245 8.56464 0.013694 0.001880 -0.010707 11.81792 7.33165 3.72101 0.003299 -0.000603 -0.003662 9.73531 8.46547 8.22132 0.004505 -0.005643 0.003303 7.79858 10.69874 2.45501 -0.006188 0.007714 0.001734 6.37925 12.59888 1.73150 0.005769 0.002256 0.006855 7.87179 1.42163 5.00566 0.002416 0.001607 0.001058 9.29839 13.04947 5.73848 -0.000407 0.003720 0.004631 4.02553 2.71128 3.04952 0.000419 0.004257 0.005320 2.84828 3.46799 0.97932 -0.000818 -0.001619 0.001921 5.87446 1.54338 12.05141 -0.008147 -0.006349 0.006963 7.06982 0.85638 0.61744 -0.001621 -0.003096 0.001289 11.28479 6.65679 10.34700 -0.010403 -0.007439 -0.007500 3.75748 2.88409 12.21158 -0.004173 0.002746 -0.003945 ----------------------------------------------------------------------------------- total drift: -0.042222 -0.006593 0.020553 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6352386264 eV energy without entropy= -1428.6850008066 energy(sigma->0) = -1428.65182602 d Force = 0.3932112E-03[ 0.331E-03, 0.455E-03] d Energy = 0.4204169E-03-0.272E-04 d Force =-0.6317660E-01[-0.630E-01,-0.633E-01] d Ewald =-0.6317706E-01 0.450E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000420 1 .order -0.000393 -0.000455 -0.000331 (g-gl).g = 0.235E-02 g.g = 0.259E-02 gl.gl = 0.252E-02 g(Force) = 0.259E-02 g(Stress)= 0.000E+00 ortho =-0.335E-03 gamma = 0.93161 trial = 0.19999 opt step = 0.73541 (harmonic = 0.73541) maximal distance =0.00371646 next E = -1428.635655 (d E = -0.00084) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.6602142E-03 (-0.5717146E-01) number of electron 692.0000087 magnetization augmentation part 29.5028298 magnetization free energy = -0.142863458674E+04 energy without entropy= -0.142868409343E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 2) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) :-0.9672703E-03 (-0.1216587E-02) number of electron 692.0000087 magnetization augmentation part 29.5023613 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9651 0.9651 free energy = -0.142863555402E+04 energy without entropy= -0.142868501658E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 3) --------------------------------------- eigenvalue-minimisations : 1060 total energy-change (2. order) : 0.6040816E-04 (-0.3101633E-04) number of electron 692.0000087 magnetization augmentation part 29.5022197 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5092 0.9824 2.0360 free energy = -0.142863549361E+04 energy without entropy= -0.142868488003E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 4) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) : 0.9425494E-06 (-0.1526907E-04) number of electron 692.0000087 magnetization augmentation part 29.5024268 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3889 2.2946 0.9360 0.9360 free energy = -0.142863549266E+04 energy without entropy= -0.142868475867E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 5) --------------------------------------- eigenvalue-minimisations : 836 total energy-change (2. order) :-0.1047010E-07 (-0.3373519E-05) number of electron 692.0000087 magnetization augmentation part 29.5024268 magnetization free energy = -0.142863549268E+04 energy without entropy= -0.142868470143E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2408 3 -55.2582 4 -57.1719 5 -55.1050 6 -55.3073 7 -55.3233 8 -55.2087 9 -57.2501 10 -57.2702 11 -55.3648 12 -54.4477 13 -54.3274 14 -55.8762 15 -54.3812 16 -54.4991 17 -55.6865 18 -54.2632 19 -54.3663 20 -55.4104 21 -54.4180 22 -54.2553 23 -57.4368 24 -55.5446 25 -55.5401 26 -57.4747 27 -55.4434 28 -55.5508 29 -55.5162 30 -55.3648 31 -57.4129 32 -57.4608 33 -55.3356 34 -54.1377 35 -54.0886 36 -55.4469 37 -53.8971 38 -54.1582 39 -55.5905 40 -54.1568 41 -54.3245 42 -55.2718 43 -54.2848 44 -54.1433 45 -57.3199 46 -55.3462 47 -55.4268 48 -57.3122 49 -55.2956 50 -55.4961 51 -55.2697 52 -55.2153 53 -56.9588 54 -57.5082 55 -55.3899 56 -54.2212 57 -54.3081 58 -55.7177 59 -54.1962 60 -54.2929 61 -55.9958 62 -54.4021 63 -54.5758 64 -55.4214 65 -54.6817 66 -54.5234 67 -57.2336 68 -55.4080 69 -55.4046 70 -57.2935 71 -55.2463 72 -55.3496 73 -55.3962 74 -55.3262 75 -57.3320 76 -57.1864 77 -55.3220 78 -54.1854 79 -54.2380 80 -55.7629 81 -54.1497 82 -54.1999 83 -56.4634 84 -55.0514 85 -55.0472 86 -56.0587 87 -55.1893 88 -54.6295 89 -57.8848 90 -55.6149 91 -55.6215 92 -57.7307 93 -55.4270 94 -55.4560 95 -55.4370 96 -55.4162 97 -57.3602 98 -57.3072 99 -55.4620 100 -54.5601 101 -54.4485 102 -55.8800 103 -54.3305 104 -54.5371 105 -55.4786 106 -53.8077 107 -53.8676 108 -53.6695 109 -53.9960 110 -54.0641 111 -70.2770 112 -70.6328 113 -70.9167 114 -70.8804 115 -70.7007 116 -70.5756 117 -70.6098 118 -70.6995 119 -71.1977 120 -70.8045 121 -77.2624 122 -75.8440 123 -75.8148 124 -75.9493 125 -76.0053 126 -76.8723 127 -76.1093 128 -76.1957 129 -76.1522 130 -76.1641 131 -77.3069 132 -76.0973 133 -75.9475 134 -75.5409 135 -75.7652 136 -77.1875 137 -75.8602 138 -76.0241 139 -76.0165 140 -75.8925 141 -77.1447 142 -76.7041 143 -76.4519 144 -76.0724 145 -75.9971 146 -37.9619 147 -38.1106 148 -37.6255 149 -37.6359 150 -37.7541 151 -37.7715 152 -37.4803 153 -37.5112 154 -37.7523 155 -37.6574 156 -38.4108 157 -38.2194 158 -37.2992 159 -37.4212 160 -36.9687 161 -37.2925 162 -37.3450 163 -37.4321 164 -37.5884 165 -37.4540 166 -38.3010 167 -38.1270 168 -37.2562 169 -37.7304 170 -37.4216 171 -37.4450 172 -37.6364 173 -37.7335 174 -38.0400 175 -37.8761 176 -38.1789 177 -38.2723 178 -37.2812 179 -37.6843 180 -37.3805 181 -37.2105 182 -37.8833 183 -38.1196 184 -38.1989 185 -37.7502 186 -38.3355 187 -38.3628 188 -37.7154 189 -37.7543 190 -37.6141 191 -37.8212 192 -36.9006 193 -37.0592 194 -37.3512 195 -37.5857 196 -39.8541 197 -36.8204 E-fermi : -0.4063 XC(G=0): -7.3480 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9925 2.00000 2 -22.6496 2.00000 3 -22.6458 2.00000 4 -22.6296 2.00000 5 -22.6108 2.00000 6 -22.5774 2.00000 7 -22.5620 2.00000 8 -22.5378 2.00000 9 -22.4698 2.00000 10 -22.4462 2.00000 11 -22.4000 2.00000 12 -22.3974 2.00000 13 -22.3494 2.00000 14 -22.2880 2.00000 15 -22.2227 2.00000 16 -22.1099 2.00000 17 -22.0905 2.00000 18 -21.9846 2.00000 19 -21.9337 2.00000 20 -21.8940 2.00000 21 -21.8845 2.00000 22 -21.8609 2.00000 23 -21.7996 2.00000 24 -21.7356 2.00000 25 -21.5010 2.00000 26 -20.2727 2.00000 27 -19.9534 2.00000 28 -19.8864 2.00000 29 -19.8728 2.00000 30 -19.7752 2.00000 31 -19.7379 2.00000 32 -19.7346 2.00000 33 -19.6942 2.00000 34 -19.6455 2.00000 35 -19.3851 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0.753E-12 0.309E-12 0.180E-11 -.951E+01 -.387E+01 -.596E+02 0.548E-02 -.106E-01 -.476E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.61247 6.01819 11.87146 0.001201 -0.028138 0.017888 0.30419 6.72135 12.47247 0.004332 -0.011878 0.007558 0.38791 7.99585 11.89404 -0.005405 0.011365 -0.010662 12.77743 8.10803 10.86388 0.000709 0.029908 -0.012378 1.30895 8.94251 12.32829 0.007781 -0.009852 0.005991 2.12108 8.53013 13.37871 0.000713 0.018773 -0.000862 2.04829 7.24837 0.47149 -0.008020 -0.014360 0.000030 1.14504 6.29143 0.02302 0.003627 -0.003844 0.015775 2.89575 7.22278 1.69161 -0.013136 -0.032056 -0.008242 3.01282 9.36408 0.75006 -0.019543 0.011625 -0.036614 3.65710 9.12450 3.11863 -0.009499 -0.016600 -0.012062 4.59325 10.14778 3.25321 0.010682 0.007779 -0.001371 4.68210 10.86548 4.44783 0.018096 0.015604 -0.011887 3.82921 10.53968 5.50003 0.000972 0.019439 0.030713 2.90009 9.49931 5.37387 -0.023413 -0.012450 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4.80118 3.83625 7.97772 -0.001855 -0.000384 -0.008548 9.76332 5.77725 13.27343 -0.009229 0.012635 -0.004549 6.50180 8.45197 11.36677 0.000505 -0.009815 -0.005570 10.92486 2.78988 2.60967 -0.001500 0.002585 -0.009908 11.94732 11.34800 5.04889 0.002693 0.003104 -0.002348 1.50568 1.26627 4.57392 -0.003863 -0.005382 -0.005146 10.35581 13.37080 10.31624 -0.007120 0.000537 0.005923 2.26383 3.71180 11.00723 0.005446 -0.004854 0.000346 1.23337 1.01163 10.82840 -0.016496 0.003421 -0.003863 4.70421 4.46393 5.12461 0.024512 0.031694 0.005438 8.17982 7.47457 4.88011 -0.011150 -0.012168 0.005840 2.02134 8.14815 9.15219 -0.001244 0.007407 -0.001094 5.92894 10.65249 9.37517 -0.003152 -0.003674 -0.006478 6.21886 1.43701 3.14882 -0.012401 0.018515 -0.026527 10.52770 5.70155 9.01264 -0.003634 -0.000632 0.001478 13.04637 4.93981 5.21002 -0.010051 0.005373 -0.001853 8.77571 10.92762 6.94143 0.003631 -0.008081 0.016237 10.24422 9.73815 2.72303 0.002691 -0.009576 0.007338 1.34984 9.94940 11.91799 -0.001762 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0.97672 -0.005081 0.000258 -0.004453 1.47206 1.84022 7.60152 0.010862 0.010162 -0.004185 10.92648 12.28612 7.70691 0.006770 0.005986 0.000372 9.80668 1.12109 11.93534 -0.005650 -0.000472 0.000778 9.15774 1.90377 0.70464 -0.011272 0.003515 0.000342 13.27988 2.69409 1.64282 0.001407 0.001355 -0.002363 0.48521 1.86484 12.88735 -0.007578 -0.002509 -0.001776 8.95793 4.09344 1.18197 -0.002310 0.001879 -0.009882 7.05114 5.28022 2.23332 -0.004156 -0.002815 -0.002627 8.49577 4.16368 6.12711 0.000027 -0.003090 -0.007646 10.38981 2.92407 5.06592 0.009188 -0.006030 0.005507 7.25942 9.14577 7.21572 -0.008225 -0.008576 -0.005005 3.14298 6.19414 7.17508 -0.005402 0.001331 0.000783 1.11124 10.20105 9.28365 -0.013217 -0.000370 -0.006543 13.42482 12.20181 9.92453 0.005172 0.000141 0.001469 3.58964 0.31818 11.52549 0.010637 0.000050 0.001360 4.75329 11.73377 11.01909 -0.010383 0.003163 -0.001780 13.23320 3.37949 11.20586 0.005467 -0.003926 0.000749 11.50903 3.44474 9.41579 0.008420 -0.002245 0.006150 1.17329 5.03427 6.91763 0.006869 0.011618 -0.028973 2.91108 4.41101 8.56281 0.008946 0.002349 -0.008489 11.81780 7.33170 3.72131 -0.002049 0.001847 0.009516 9.73536 8.46558 8.22225 0.013990 -0.011392 -0.018027 7.79868 10.69780 2.45587 -0.007160 0.009030 0.000719 6.37908 12.59897 1.73107 0.014651 0.002883 0.018343 7.87189 1.42181 5.00545 0.004911 0.007978 0.007722 9.29892 13.04922 5.73985 -0.015474 -0.001221 -0.018383 4.02759 2.71095 3.05102 0.000689 0.003929 -0.000489 2.84884 3.46769 0.98129 -0.003024 0.000511 0.000438 5.87336 1.54173 12.05163 -0.006435 -0.006491 0.000673 7.06992 0.85490 0.61723 -0.009613 0.002570 0.001839 11.28499 6.65520 10.34743 0.000521 -0.004018 0.000637 3.75700 2.88388 12.21268 0.008608 -0.004465 0.018365 ----------------------------------------------------------------------------------- total drift: -0.040140 -0.019049 0.029760 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6354926750 eV energy without entropy= -1428.6847014285 energy(sigma->0) = -1428.65189559 d Force = 0.2415652E-03[-0.404E-03, 0.887E-03] d Energy = 0.2540486E-03-0.125E-04 d Force =-0.1674418E+00[-0.166E+00,-0.169E+00] d Ewald =-0.1674423E+00 0.505E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.2839350E-04 (-0.5613210E-02) number of electron 692.0000087 magnetization augmentation part 29.5028598 magnetization free energy = -0.142863546427E+04 energy without entropy= -0.142868472210E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 2) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) :-0.9364419E-04 (-0.1196646E-03) number of electron 692.0000087 magnetization augmentation part 29.5030179 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9321 0.9321 free energy = -0.142863555792E+04 energy without entropy= -0.142868478521E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 3) --------------------------------------- eigenvalue-minimisations : 836 total energy-change (2. order) : 0.7162904E-05 (-0.2956656E-05) number of electron 692.0000087 magnetization augmentation part 29.5030179 magnetization free energy = -0.142863555075E+04 energy without entropy= -0.142868477615E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1543 2 -55.2411 3 -55.2584 4 -57.1722 5 -55.1052 6 -55.3080 7 -55.3241 8 -55.2090 9 -57.2502 10 -57.2705 11 -55.3638 12 -54.4469 13 -54.3267 14 -55.8769 15 -54.3804 16 -54.4986 17 -55.6874 18 -54.2643 19 -54.3669 20 -55.4115 21 -54.4186 22 -54.2563 23 -57.4369 24 -55.5444 25 -55.5399 26 -57.4750 27 -55.4431 28 -55.5503 29 -55.5159 30 -55.3644 31 -57.4131 32 -57.4612 33 -55.3351 34 -54.1373 35 -54.0880 36 -55.4465 37 -53.8968 38 -54.1576 39 -55.5903 40 -54.1567 41 -54.3240 42 -55.2713 43 -54.2843 44 -54.1431 45 -57.3196 46 -55.3462 47 -55.4268 48 -57.3121 49 -55.2956 50 -55.4959 51 -55.2695 52 -55.2152 53 -56.9586 54 -57.5080 55 -55.3896 56 -54.2211 57 -54.3079 58 -55.7176 59 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-76.0164 140 -75.8934 141 -77.1450 142 -76.7031 143 -76.4525 144 -76.0732 145 -75.9965 146 -37.9617 147 -38.1107 148 -37.6271 149 -37.6377 150 -37.7580 151 -37.7724 152 -37.4803 153 -37.5123 154 -37.7524 155 -37.6568 156 -38.4115 157 -38.2202 158 -37.2980 159 -37.4207 160 -36.9676 161 -37.2916 162 -37.3449 163 -37.4326 164 -37.5880 165 -37.4532 166 -38.2997 167 -38.1273 168 -37.2554 169 -37.7299 170 -37.4213 171 -37.4445 172 -37.6354 173 -37.7324 174 -38.0399 175 -37.8754 176 -38.1798 177 -38.2715 178 -37.2792 179 -37.6860 180 -37.3810 181 -37.2114 182 -37.8823 183 -38.1201 184 -38.1969 185 -37.7506 186 -38.3370 187 -38.3648 188 -37.7147 189 -37.7549 190 -37.6128 191 -37.8226 192 -36.9007 193 -37.0588 194 -37.3502 195 -37.5860 196 -39.8554 197 -36.8237 E-fermi : -0.4063 XC(G=0): -7.3479 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9924 2.00000 2 -22.6511 2.00000 3 -22.6453 2.00000 4 -22.6295 2.00000 5 -22.6127 2.00000 6 -22.5782 2.00000 7 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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 -3786.05462 167.15456 -2984.82440 -185.59482 2255.71164 1127.18549 Hartree 6035.11875 9702.83528 6517.71468 -310.40576 1151.87408 215.46052 E(xc) -2772.40176 -2774.01244 -2771.98613 0.99436 5.78009 4.88971 Local -10882.02780-18589.11405-12222.16089 522.85934 -3336.84874 -1263.13654 n-local -1259.67941 -1258.43890 -1257.63652 -8.21401 0.13443 -5.17099 augment 137.10499 139.36042 140.84377 -0.35966 2.29546 0.24868 Kinetic 11611.33531 11698.65260 11662.43835 -16.90095 -80.63375 -75.27392 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.7901544 -17.7481465 -19.7967603 2.3784978 -1.6867906 4.2029434 in kB -13.5590091 -11.5750597 -12.9111331 1.5512185 -1.1000981 2.7410931 external PRESSURE = -12.6817340 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.500E+02 -.119E+02 -.774E+02 0.535E+02 0.131E+02 0.797E+02 -.354E+01 -.115E+01 -.226E+01 0.740E-03 -.337E-03 -.354E-04 -.567E+02 0.716E+02 -.959E+02 0.572E+02 -.722E+02 0.965E+02 -.511E+00 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.2171322E-03 (-0.1362933E-01) number of electron 692.0000087 magnetization augmentation part 29.5030956 magnetization free energy = -0.142863577505E+04 energy without entropy= -0.142868498051E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 2) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) :-0.2542586E-03 (-0.3093908E-03) number of electron 692.0000087 magnetization augmentation part 29.5030832 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9004 0.9004 free energy = -0.142863602931E+04 energy without entropy= -0.142868523484E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 3) --------------------------------------- eigenvalue-minimisations : 1060 total energy-change (2. order) : 0.1697292E-04 (-0.7586744E-05) number of electron 692.0000087 magnetization augmentation part 29.5030048 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4464 1.0002 1.8927 free energy = -0.142863601233E+04 energy without entropy= -0.142868519742E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 4) 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6.81237 7.18881 0.000536 0.004057 -0.000785 3.15902 8.54997 8.93761 -0.002962 0.001779 0.005424 5.11640 9.81145 9.03726 -0.009697 -0.002272 -0.005788 3.05229 10.84583 10.00586 0.015820 -0.011493 -0.004761 1.68816 11.00308 9.73670 0.009265 0.005186 0.006044 1.02322 12.17639 10.08575 -0.013296 0.001407 0.001783 1.72892 13.25689 10.62422 -0.008660 -0.003433 -0.005596 3.05874 13.05496 11.01085 -0.014751 0.009635 -0.000659 3.71308 11.85528 10.72787 -0.007650 0.010574 0.003473 1.49473 3.64993 10.04133 0.012078 0.004905 -0.009701 0.09294 3.07647 10.19653 -0.001801 -0.014209 -0.003452 12.56637 3.60934 9.21065 -0.004458 0.000024 -0.004320 12.96244 4.33171 8.13620 -0.009449 0.001285 -0.006280 0.90091 4.55272 7.85621 -0.004432 -0.004714 0.004865 1.85809 4.20012 8.74403 0.008322 -0.011393 0.000933 11.07951 5.90958 7.93334 0.006238 -0.011493 -0.002251 10.87237 7.03816 7.01947 -0.007272 0.008635 -0.000606 11.51521 6.75331 5.80579 -0.002538 0.000073 -0.004291 12.29965 5.50490 5.98964 0.000219 0.000704 0.001669 11.38793 7.58113 4.69229 0.001447 -0.000195 -0.005664 10.63112 8.72895 4.90863 0.004124 -0.001799 -0.011292 10.10872 9.06022 6.16066 0.004296 -0.013143 0.005100 10.18752 8.22100 7.26030 0.001174 -0.001185 0.015586 9.33202 10.30959 6.03717 -0.000492 -0.008404 -0.004420 10.09973 9.71544 3.93055 -0.005054 0.006293 0.000314 8.61611 11.74614 4.15469 0.010016 -0.004423 0.004268 7.82268 11.63710 3.00815 0.004003 0.003663 0.009419 7.03399 12.71182 2.59450 0.003402 -0.000912 0.005251 7.04228 0.36153 3.34082 0.002505 -0.004438 0.000160 7.88194 0.48404 4.45398 -0.005644 -0.004190 -0.007591 8.66853 12.95754 4.85694 0.007119 0.001538 0.005249 5.59280 1.72626 1.94806 0.010332 -0.005130 0.000788 4.40875 2.46098 2.05976 0.009230 0.002039 0.010156 3.76322 2.87794 0.89830 0.011069 -0.003677 0.005138 4.27985 2.55629 13.11003 -0.013109 -0.002023 -0.006750 5.45974 1.81744 13.02212 -0.006597 0.002712 0.009869 6.13548 1.40866 0.70069 0.007023 -0.000681 0.003036 12.06777 6.91018 10.95865 0.008587 0.006941 -0.003076 3.39186 8.54289 1.84742 0.005988 0.002758 0.012455 6.18418 2.16002 8.84677 0.005676 0.016554 0.007093 8.41096 7.47529 12.34373 0.006637 -0.003307 -0.011465 13.38799 13.07858 4.39150 -0.001414 0.000076 0.003836 12.28110 1.06037 10.89935 0.007243 0.002357 -0.001738 6.71702 5.66292 4.90299 -0.007411 0.004064 0.008817 3.75766 9.72097 9.47123 0.004329 -0.013236 -0.011741 12.04468 5.07203 7.33628 0.002242 -0.001473 0.014967 9.30775 10.62504 4.67481 0.009301 -0.010578 -0.009831 3.79292 11.17335 6.71863 0.002439 -0.014179 -0.020811 12.19453 4.89248 12.11249 -0.000762 -0.013142 0.009759 12.53108 9.01431 10.08065 -0.004865 -0.000992 -0.008841 3.09595 6.29320 2.45853 0.005998 0.008084 0.019907 3.31892 10.53714 0.60494 0.003764 -0.001668 0.008347 12.25044 11.52259 12.64238 -0.002812 -0.001666 -0.002318 7.76404 1.06432 10.19852 -0.003101 0.009777 0.006306 4.80125 3.83625 7.97759 -0.000895 -0.001978 -0.006915 9.76341 5.77738 13.27338 0.002840 0.008189 0.005730 6.50222 8.45202 11.36642 -0.004132 -0.007244 -0.004915 10.92477 2.79000 2.60956 0.001949 0.001094 -0.007104 11.94723 11.34802 5.04880 0.001988 0.002376 -0.001636 1.50567 1.26610 4.57385 0.004082 0.002801 -0.008324 10.35567 13.37072 10.31625 0.005954 0.006667 0.001984 2.26413 3.71155 11.00695 -0.003772 -0.004839 -0.007814 1.23297 1.01185 10.82836 -0.002671 -0.012072 -0.001971 4.70433 4.46411 5.12461 0.000636 0.000550 -0.002985 8.17977 7.47437 4.88022 0.010120 0.002120 -0.003636 2.02121 8.14816 9.15206 -0.011219 0.005050 0.003622 5.92865 10.65258 9.37496 -0.006204 -0.006807 -0.004539 6.21906 1.43727 3.14868 -0.004686 0.006456 -0.020871 10.52777 5.70144 9.01274 -0.002713 0.001035 -0.003464 13.04626 4.93976 5.21002 -0.011188 0.007474 -0.001832 8.77570 10.92747 6.94149 -0.000645 -0.001453 0.018867 10.24424 9.73803 2.72313 0.001133 -0.006856 0.006299 1.34986 9.94930 11.91794 -0.001283 -0.005748 -0.000636 1.05202 5.30466 0.47827 0.004044 0.005399 0.004895 5.22922 10.41189 2.41023 -0.011024 0.000478 0.015584 5.39448 11.68404 4.53788 -0.001583 -0.001099 0.001177 2.22498 9.28537 6.20369 0.004741 0.005754 -0.011603 2.07364 7.99915 4.08008 0.000268 0.011698 -0.000418 6.50573 11.64625 6.71249 0.010011 -0.005989 -0.000071 7.52364 0.10015 7.73048 -0.012159 -0.007489 -0.003755 3.60943 1.73488 8.50341 -0.002236 -0.011180 -0.004485 2.58557 13.22583 7.49220 -0.005858 0.002608 0.000245 5.38091 6.21500 9.67207 0.007205 -0.001971 -0.005768 8.93547 3.32467 11.86624 0.000006 0.008587 0.004647 10.28852 7.73128 0.76655 0.000655 0.007854 0.006747 12.02356 9.47843 0.85108 0.001335 0.002790 0.001399 10.14675 11.52774 11.03658 0.003580 -0.002552 -0.010619 8.41598 9.77266 10.91679 0.007254 -0.001513 0.003096 1.24313 11.89272 0.10355 0.002458 -0.000938 -0.001329 1.80971 12.59422 2.41925 -0.007674 -0.006724 -0.001762 11.07672 13.13575 3.24652 0.002918 -0.004871 -0.006675 10.51338 12.33757 0.97664 -0.004251 0.000936 -0.003036 1.47213 1.84028 7.60144 -0.000810 0.001308 -0.002590 10.92648 12.28614 7.70680 0.000891 0.001443 0.000886 9.80665 1.12109 11.93522 -0.002531 0.000322 0.001806 9.15752 1.90389 0.70452 -0.006398 0.002956 -0.002264 13.27980 2.69413 1.64277 -0.000051 0.000276 -0.003962 0.48509 1.86478 12.88735 -0.005968 -0.002471 -0.001935 8.95780 4.09357 1.18184 -0.002942 0.001720 -0.007308 7.05094 5.28026 2.23333 -0.003513 -0.002894 -0.002490 8.49573 4.16365 6.12703 0.000104 -0.002786 -0.007893 10.38988 2.92411 5.06587 0.005859 -0.003991 0.003405 7.25926 9.14571 7.21563 -0.002543 -0.003588 -0.004169 3.14285 6.19415 7.17507 -0.007106 -0.001656 -0.000588 1.11106 10.20117 9.28344 -0.010500 0.001307 -0.004889 13.42464 12.20193 9.92447 0.001613 -0.001470 0.000457 3.58960 0.31833 11.52539 0.009323 -0.001348 0.000409 4.75314 11.73389 11.01898 -0.010133 0.004132 -0.001044 13.23339 3.37959 11.20575 0.003883 -0.003616 0.006032 11.50912 3.44476 9.41579 0.007275 -0.002491 0.006205 1.17334 5.03439 6.91724 0.002176 0.004264 -0.014273 2.91125 4.41085 8.56245 0.001185 0.000425 -0.006075 11.81778 7.33172 3.72142 0.000514 -0.000303 0.005201 9.73551 8.46546 8.22222 0.006314 -0.007111 -0.001747 7.79860 10.69779 2.45600 -0.007103 0.005938 -0.001228 6.37922 12.59902 1.73121 0.009511 0.001136 0.011055 7.87196 1.42192 5.00549 0.004770 0.004636 0.005595 9.29885 13.04919 5.73988 -0.012016 0.000369 -0.013306 4.02787 2.71096 3.05123 0.003642 0.002251 -0.002338 2.84888 3.46765 0.98156 -0.000602 -0.000843 0.002029 5.87312 1.54143 12.05169 -0.007528 -0.005351 0.004429 7.06983 0.85472 0.61723 -0.006784 0.001291 0.001473 11.28498 6.65492 10.34746 0.007749 -0.000708 0.005393 3.75700 2.88383 12.21298 0.004263 -0.002273 0.010770 ----------------------------------------------------------------------------------- total drift: -0.042140 -0.013429 0.035181 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6360097890 eV energy without entropy= -1428.6851548614 energy(sigma->0) = -1428.65239148 d Force = 0.4388650E-03[ 0.244E-03, 0.634E-03] d Energy = 0.4590367E-03-0.202E-04 d Force =-0.7612607E+00[-0.761E+00,-0.761E+00] d Ewald =-0.7612609E+00 0.157E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000459 1 .order -0.000439 -0.000634 -0.000244 (g-gl).g = 0.224E-02 g.g = 0.229E-02 gl.gl = 0.259E-02 g(Force) = 0.229E-02 g(Stress)= 0.000E+00 ortho = 0.274E-04 gamma = 0.86755 trial = 0.27357 opt step = 0.44468 (harmonic = 0.44468) maximal distance =0.00206049 next E = -1428.636066 (d E = -0.00052) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.2492406E-04 (-0.5316673E-02) number of electron 692.0000087 magnetization augmentation part 29.5031530 magnetization free energy = -0.142863603726E+04 energy without entropy= -0.142868516940E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 2) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) :-0.9595809E-04 (-0.1179452E-03) number of electron 692.0000087 magnetization augmentation part 29.5031341 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9492 0.9492 free energy = -0.142863613322E+04 energy without entropy= -0.142868526212E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 3) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) : 0.5934373E-05 (-0.2882644E-05) number of electron 692.0000087 magnetization augmentation part 29.5031341 magnetization free energy = -0.142863612728E+04 energy without entropy= -0.142868524262E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1529 2 -55.2414 3 -55.2586 4 -57.1705 5 -55.1054 6 -55.3083 7 -55.3243 8 -55.2091 9 -57.2499 10 -57.2698 11 -55.3627 12 -54.4462 13 -54.3265 14 -55.8758 15 -54.3796 16 -54.4972 17 -55.6879 18 -54.2651 19 -54.3681 20 -55.4122 21 -54.4199 22 -54.2581 23 -57.4367 24 -55.5442 25 -55.5395 26 -57.4755 27 -55.4427 28 -55.5496 29 -55.5158 30 -55.3643 31 -57.4132 32 -57.4597 33 -55.3343 34 -54.1370 35 -54.0883 36 -55.4456 37 -53.8964 38 -54.1580 39 -55.5891 40 -54.1556 41 -54.3234 42 -55.2706 43 -54.2837 44 -54.1424 45 -57.3194 46 -55.3464 47 -55.4268 48 -57.3123 49 -55.2953 50 -55.4958 51 -55.2705 52 -55.2158 53 -56.9579 54 -57.5083 55 -55.3892 56 -54.2205 57 -54.3079 58 -55.7176 59 -54.1954 60 -54.2922 61 -55.9955 62 -54.4017 63 -54.5750 64 -55.4194 65 -54.6805 66 -54.5224 67 -57.2334 68 -55.4072 69 -55.4048 70 -57.2926 71 -55.2460 72 -55.3492 73 -55.3965 74 -55.3268 75 -57.3352 76 -57.1860 77 -55.3255 78 -54.1884 79 -54.2412 80 -55.7654 81 -54.1524 82 -54.2019 83 -56.4609 84 -55.0504 85 -55.0463 86 -56.0582 87 -55.1906 88 -54.6300 89 -57.8838 90 -55.6151 91 -55.6210 92 -57.7308 93 -55.4265 94 -55.4548 95 -55.4367 96 -55.4158 97 -57.3613 98 -57.3067 99 -55.4619 100 -54.5600 101 -54.4483 102 -55.8794 103 -54.3304 104 -54.5374 105 -55.4769 106 -53.8066 107 -53.8671 108 -53.6679 109 -53.9951 110 -54.0632 111 -70.2700 112 -70.6274 113 -70.9201 114 -70.8791 115 -70.6987 116 -70.5753 117 -70.6045 118 -70.7041 119 -71.1967 120 -70.8076 121 -77.2620 122 -75.8465 123 -75.8166 124 -75.9519 125 -76.0069 126 -76.8710 127 -76.1069 128 -76.1967 129 -76.1537 130 -76.1634 131 -77.3079 132 -76.0969 133 -75.9488 134 -75.5384 135 -75.7615 136 -77.1918 137 -75.8641 138 -76.0258 139 -76.0198 140 -75.8919 141 -77.1428 142 -76.7024 143 -76.4522 144 -76.0745 145 -75.9958 146 -37.9627 147 -38.1152 148 -37.6276 149 -37.6348 150 -37.7546 151 -37.7715 152 -37.4807 153 -37.5182 154 -37.7537 155 -37.6570 156 -38.4122 157 -38.2227 158 -37.2959 159 -37.4211 160 -36.9659 161 -37.2900 162 -37.3441 163 -37.4321 164 -37.5861 165 -37.4529 166 -38.2944 167 -38.1311 168 -37.2544 169 -37.7274 170 -37.4192 171 -37.4456 172 -37.6351 173 -37.7333 174 -38.0387 175 -37.8732 176 -38.1826 177 -38.2750 178 -37.2829 179 -37.6882 180 -37.3818 181 -37.2105 182 -37.8862 183 -38.1189 184 -38.1934 185 -37.7466 186 -38.3358 187 -38.3711 188 -37.7162 189 -37.7574 190 -37.6128 191 -37.8225 192 -36.8989 193 -37.0576 194 -37.3479 195 -37.5868 196 -39.8451 197 -36.8212 E-fermi : -0.4058 XC(G=0): -7.3479 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9909 2.00000 2 -22.6531 2.00000 3 -22.6500 2.00000 4 -22.6294 2.00000 5 -22.6130 2.00000 6 -22.5794 2.00000 7 -22.5590 2.00000 8 -22.5397 2.00000 9 -22.4687 2.00000 10 -22.4470 2.00000 11 -22.4042 2.00000 12 -22.4007 2.00000 13 -22.3531 2.00000 14 -22.2866 2.00000 15 -22.2270 2.00000 16 -22.1065 2.00000 17 -22.0931 2.00000 18 -21.9860 2.00000 19 -21.9359 2.00000 20 -21.9005 2.00000 21 -21.8866 2.00000 22 -21.8707 2.00000 23 -21.7954 2.00000 24 -21.7444 2.00000 25 -21.4943 2.00000 26 -20.2715 2.00000 27 -19.9556 2.00000 28 -19.8865 2.00000 29 -19.8761 2.00000 30 -19.7736 2.00000 31 -19.7348 2.00000 32 -19.7324 2.00000 33 -19.6935 2.00000 34 -19.6488 2.00000 35 -19.3806 2.00000 36 -18.1627 2.00000 37 -18.1040 2.00000 38 -17.9758 2.00000 39 -17.9328 2.00000 40 -17.7513 2.00000 41 -17.2824 2.00000 42 -17.1331 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-0.005222 -0.004257 -0.009268 10.92459 2.79018 2.60944 0.002952 0.000761 -0.008547 11.94704 11.34804 5.04865 0.001442 0.003618 -0.001941 1.50572 1.26586 4.57380 0.009013 0.006170 -0.010872 10.35551 13.37056 10.31617 0.012343 0.009255 -0.000582 2.26465 3.71111 11.00640 -0.006266 -0.007949 -0.012410 1.23255 1.01212 10.82835 0.005708 -0.025503 -0.001399 4.70430 4.46411 5.12458 -0.007022 -0.008591 -0.005390 8.17979 7.47416 4.88040 0.019113 0.007639 -0.005847 2.02098 8.14805 9.15180 -0.016041 0.003762 0.003536 5.92813 10.65283 9.37464 -0.009592 -0.005079 -0.005232 6.21960 1.43751 3.14873 -0.001521 0.002667 -0.022780 10.52796 5.70123 9.01293 -0.001938 0.001409 -0.004836 13.04621 4.93961 5.21006 -0.013106 0.008900 -0.001781 8.77556 10.92735 6.94145 -0.004966 0.002790 0.024332 10.24423 9.73793 2.72326 0.000337 -0.006479 0.006939 1.34996 9.94922 11.91786 -0.000961 -0.005207 -0.000427 1.05215 5.30462 0.47867 0.003589 0.002873 0.006307 5.22933 10.41214 2.41027 -0.011254 -0.000213 0.014925 5.39489 11.68442 4.53791 -0.005965 -0.005971 0.000459 2.22498 9.28605 6.20404 0.007012 0.006322 -0.015283 2.07344 7.99977 4.08027 -0.000616 0.010671 -0.000742 6.50582 11.64626 6.71248 0.009352 -0.005462 0.000734 7.52381 0.10022 7.73093 -0.007286 -0.007368 -0.003580 3.60963 1.73500 8.50378 -0.002867 -0.011508 -0.004996 2.58554 13.22597 7.49190 -0.003305 0.003376 0.001051 5.38129 6.21501 9.67157 0.006883 0.000195 -0.005305 8.93549 3.32469 11.86642 0.001425 0.006429 0.005428 10.28828 7.73130 0.76646 0.000918 0.009605 0.005905 12.02354 9.47849 0.85119 0.001100 0.002781 0.001536 10.14729 11.52767 11.03614 0.004104 -0.004814 -0.008465 8.41637 9.77272 10.91606 0.009695 -0.002291 0.005576 1.24300 11.89243 0.10347 0.001977 -0.000773 -0.001157 1.80968 12.59389 2.41927 -0.007866 -0.006704 -0.001888 11.07666 13.13571 3.24647 0.004289 -0.004999 -0.007480 10.51330 12.33749 0.97655 -0.004305 0.001440 -0.002418 1.47212 1.84024 7.60136 -0.006009 -0.002383 -0.001580 10.92636 12.28608 7.70657 -0.001524 -0.000352 0.001359 9.80666 1.12108 11.93496 -0.001343 0.000709 0.002595 9.15727 1.90409 0.70426 -0.003504 0.002679 -0.003606 13.27962 2.69419 1.64272 -0.000524 -0.000275 -0.004503 0.48500 1.86472 12.88739 -0.004213 -0.002452 -0.002210 8.95758 4.09381 1.18172 -0.003289 0.001438 -0.006737 7.05061 5.28039 2.23340 -0.003141 -0.002991 -0.002633 8.49564 4.16366 6.12701 0.000261 -0.002752 -0.008522 10.38987 2.92426 5.06570 0.005265 -0.003975 0.003110 7.25908 9.14572 7.21554 0.000129 -0.000886 -0.003527 3.14266 6.19415 7.17501 -0.008779 -0.003989 -0.001494 1.11089 10.20134 9.28309 -0.010904 -0.000096 -0.005091 13.42428 12.20218 9.92434 0.003957 -0.003175 0.000463 3.58935 0.31862 11.52516 0.009732 -0.002825 -0.000085 4.75302 11.73406 11.01875 -0.010762 0.003869 -0.001046 13.23365 3.37986 11.20557 0.002317 -0.003578 0.011597 11.50919 3.44483 9.41568 0.007741 -0.003041 0.007087 1.17333 5.03445 6.91688 -0.000263 0.001011 -0.008106 2.91141 4.41047 8.56187 -0.004495 -0.000926 -0.004212 11.81774 7.33175 3.72155 0.001146 -0.001200 0.005127 9.73561 8.46541 8.22238 0.003508 -0.005605 0.004231 7.79857 10.69760 2.45625 -0.007379 0.004221 -0.002511 6.37927 12.59907 1.73121 0.007964 0.000085 0.008828 7.87202 1.42202 5.00548 0.005209 0.003873 0.005765 9.29890 13.04912 5.74016 -0.012881 0.000465 -0.014513 4.02844 2.71091 3.05166 0.005702 0.001150 -0.004457 2.84901 3.46757 0.98211 0.000465 -0.001232 0.003006 5.87276 1.54092 12.05177 -0.007972 -0.004882 0.005666 7.06980 0.85432 0.61718 -0.006745 0.001590 0.001529 11.28502 6.65444 10.34757 0.013906 0.001773 0.009690 3.75691 2.88375 12.21338 0.003918 -0.002296 0.010305 ----------------------------------------------------------------------------------- total drift: -0.039538 -0.013655 0.020540 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6361272809 eV energy without entropy= -1428.6852426188 energy(sigma->0) = -1428.65249906 d Force = 0.1039702E-03[ 0.554E-04, 0.153E-03] d Energy = 0.1174919E-03-0.135E-04 d Force =-0.4761505E+00[-0.476E+00,-0.476E+00] d Ewald =-0.4761513E+00 0.811E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.2631080E-03 (-0.7965628E-02) number of electron 692.0000087 magnetization augmentation part 29.5026826 magnetization free energy = -0.142863639632E+04 energy without entropy= -0.142868552242E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 2) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) :-0.1377964E-03 (-0.1775824E-03) number of electron 692.0000087 magnetization augmentation part 29.5025407 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9731 0.9731 free energy = -0.142863653412E+04 energy without entropy= -0.142868564985E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 3) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) : 0.9922005E-05 (-0.5455908E-05) number of electron 692.0000087 magnetization augmentation part 29.5025407 magnetization free energy = -0.142863652420E+04 energy without entropy= -0.142868564791E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2429 3 -55.2600 4 -57.1701 5 -55.1068 6 -55.3100 7 -55.3259 8 -55.2104 9 -57.2484 10 -57.2693 11 -55.3610 12 -54.4451 13 -54.3252 14 -55.8756 15 -54.3779 16 -54.4959 17 -55.6882 18 -54.2660 19 -54.3684 20 -55.4126 21 -54.4202 22 -54.2592 23 -57.4371 24 -55.5442 25 -55.5395 26 -57.4757 27 -55.4427 28 -55.5497 29 -55.5158 30 -55.3642 31 -57.4135 32 -57.4594 33 -55.3343 34 -54.1369 35 -54.0881 36 -55.4455 37 -53.8960 38 -54.1580 39 -55.5889 40 -54.1556 41 -54.3232 42 -55.2705 43 -54.2835 44 -54.1425 45 -57.3192 46 -55.3468 47 -55.4273 48 -57.3118 49 -55.2957 50 -55.4959 51 -55.2706 52 -55.2161 53 -56.9586 54 -57.5078 55 -55.3886 56 -54.2203 57 -54.3078 58 -55.7176 59 -54.1949 60 -54.2916 61 -55.9956 62 -54.4019 63 -54.5751 64 -55.4198 65 -54.6805 66 -54.5226 67 -57.2330 68 -55.4079 69 -55.4053 70 -57.2922 71 -55.2462 72 -55.3497 73 -55.3968 74 -55.3273 75 -57.3360 76 -57.1867 77 -55.3268 78 -54.1896 79 -54.2422 80 -55.7666 81 -54.1534 82 -54.2030 83 -56.4604 84 -55.0492 85 -55.0457 86 -56.0581 87 -55.1910 88 -54.6297 89 -57.8836 90 -55.6151 91 -55.6208 92 -57.7313 93 -55.4260 94 -55.4545 95 -55.4371 96 -55.4156 97 -57.3611 98 -57.3070 99 -55.4629 100 -54.5604 101 -54.4488 102 -55.8797 103 -54.3313 104 -54.5379 105 -55.4769 106 -53.8058 107 -53.8667 108 -53.6674 109 -53.9948 110 -54.0623 111 -70.2722 112 -70.6261 113 -70.9197 114 -70.8817 115 -70.6981 116 -70.5740 117 -70.6064 118 -70.7071 119 -71.1976 120 -70.8097 121 -77.2620 122 -75.8444 123 -75.8144 124 -75.9490 125 -76.0061 126 -76.8712 127 -76.1082 128 -76.1966 129 -76.1534 130 -76.1621 131 -77.3085 132 -76.0968 133 -75.9472 134 -75.5407 135 -75.7617 136 -77.1925 137 -75.8622 138 -76.0243 139 -76.0196 140 -75.8924 141 -77.1433 142 -76.7017 143 -76.4537 144 -76.0734 145 -75.9953 146 -37.9637 147 -38.1165 148 -37.6285 149 -37.6376 150 -37.7588 151 -37.7703 152 -37.4792 153 -37.5182 154 -37.7554 155 -37.6562 156 -38.4128 157 -38.2242 158 -37.2942 159 -37.4215 160 -36.9659 161 -37.2889 162 -37.3439 163 -37.4317 164 -37.5864 165 -37.4523 166 -38.2947 167 -38.1318 168 -37.2546 169 -37.7267 170 -37.4186 171 -37.4447 172 -37.6348 173 -37.7328 174 -38.0386 175 -37.8716 176 -38.1825 177 -38.2730 178 -37.2808 179 -37.6913 180 -37.3819 181 -37.2112 182 -37.8837 183 -38.1201 184 -38.1901 185 -37.7471 186 -38.3365 187 -38.3732 188 -37.7150 189 -37.7581 190 -37.6106 191 -37.8266 192 -36.9006 193 -37.0545 194 -37.3465 195 -37.5887 196 -39.8448 197 -36.8239 E-fermi : -0.4057 XC(G=0): -7.3479 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9916 2.00000 2 -22.6552 2.00000 3 -22.6515 2.00000 4 -22.6305 2.00000 5 -22.6143 2.00000 6 -22.5786 2.00000 7 -22.5605 2.00000 8 -22.5386 2.00000 9 -22.4704 2.00000 10 -22.4456 2.00000 11 -22.4009 2.00000 12 -22.3974 2.00000 13 -22.3537 2.00000 14 -22.2875 2.00000 15 -22.2222 2.00000 16 -22.1085 2.00000 17 -22.0910 2.00000 18 -21.9838 2.00000 19 -21.9330 2.00000 20 -21.8957 2.00000 21 -21.8864 2.00000 22 -21.8654 2.00000 23 -21.7993 2.00000 24 -21.7372 2.00000 25 -21.4970 2.00000 26 -20.2727 2.00000 27 -19.9563 2.00000 28 -19.8880 2.00000 29 -19.8768 2.00000 30 -19.7731 2.00000 31 -19.7324 2.00000 32 -19.7322 2.00000 33 -19.6941 2.00000 34 -19.6510 2.00000 35 -19.3806 2.00000 36 -18.1626 2.00000 37 -18.1041 2.00000 38 -17.9761 2.00000 39 -17.9327 2.00000 40 -17.7526 2.00000 41 -17.2819 2.00000 42 -17.1331 2.00000 43 -17.1165 2.00000 44 -16.9776 2.00000 45 -16.9053 2.00000 46 -16.8468 2.00000 47 -16.7659 2.00000 48 -16.6899 2.00000 49 -16.5926 2.00000 50 -16.4077 2.00000 51 -16.0217 2.00000 52 -15.9567 2.00000 53 -15.8616 2.00000 54 -15.7553 2.00000 55 -15.6234 2.00000 56 -15.3626 2.00000 57 -15.2722 2.00000 58 -15.2536 2.00000 59 -15.0697 2.00000 60 -15.0095 2.00000 61 -14.9901 2.00000 62 -14.7833 2.00000 63 -14.7531 2.00000 64 -14.7244 2.00000 65 -14.4239 2.00000 66 -14.3400 2.00000 67 -14.2914 2.00000 68 -14.2196 2.00000 69 -14.1986 2.00000 70 -14.1769 2.00000 71 -14.0879 2.00000 72 -14.0315 2.00000 73 -13.9909 2.00000 74 -13.9709 2.00000 75 -13.9281 2.00000 76 -13.8705 2.00000 77 -13.7157 2.00000 78 -13.6505 2.00000 79 -13.4937 2.00000 80 -13.3895 2.00000 81 -13.0443 2.00000 82 -12.9230 2.00000 83 -12.8837 2.00000 84 -12.7877 2.00000 85 -12.6642 2.00000 86 -12.5652 2.00000 87 -12.5486 2.00000 88 -12.5089 2.00000 89 -12.4499 2.00000 90 -12.2890 2.00000 91 -12.1730 2.00000 92 -12.0028 2.00000 93 -11.9709 2.00000 94 -11.7416 2.00000 95 -11.7007 2.00000 96 -11.6218 2.00000 97 -11.4647 2.00000 98 -11.4510 2.00000 99 -11.3249 2.00000 100 -11.2114 2.00000 101 -11.1682 2.00000 102 -11.0729 2.00000 103 -11.0444 2.00000 104 -10.9943 2.00000 105 -10.9751 2.00000 106 -10.8987 2.00000 107 -10.8359 2.00000 108 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-7.6252 2.00000 158 -7.5747 2.00000 159 -7.5285 2.00000 160 -7.4236 2.00000 161 -7.3917 2.00000 162 -7.3440 2.00000 163 -7.2975 2.00000 164 -7.2153 2.00000 165 -7.1965 2.00000 166 -7.1601 2.00000 167 -7.1418 2.00000 168 -7.1224 2.00000 169 -7.1162 2.00000 170 -7.0991 2.00000 171 -7.0571 2.00000 172 -7.0341 2.00000 173 -7.0227 2.00000 174 -7.0032 2.00000 175 -6.9637 2.00000 176 -6.9361 2.00000 177 -6.9127 2.00000 178 -6.8895 2.00000 179 -6.8548 2.00000 180 -6.8219 2.00000 181 -6.8140 2.00000 182 -6.7968 2.00000 183 -6.7489 2.00000 184 -6.7408 2.00000 185 -6.6902 2.00000 186 -6.6863 2.00000 187 -6.6629 2.00000 188 -6.6375 2.00000 189 -6.5894 2.00000 190 -6.5721 2.00000 191 -6.5242 2.00000 192 -6.4788 2.00000 193 -6.4606 2.00000 194 -6.4408 2.00000 195 -6.3995 2.00000 196 -6.3821 2.00000 197 -6.3784 2.00000 198 -6.3565 2.00000 199 -6.3374 2.00000 200 -6.2960 2.00000 201 -6.2697 2.00000 202 -6.2261 2.00000 203 -6.1964 2.00000 204 -6.1813 2.00000 205 -6.1459 2.00000 206 -6.1287 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 -3785.66930 167.09701 -2983.19505 -183.25767 2254.83684 1128.80788 Hartree 6035.48548 9704.11474 6518.04781 -308.32005 1151.22444 216.31955 E(xc) -2772.39024 -2774.00358 -2771.96574 0.99555 5.77896 4.89441 Local -10882.76425-18590.64877-12223.89203 518.38856 -3335.30232 -1265.53778 n-local -1259.64410 -1258.39530 -1257.60295 -8.21633 0.13559 -5.17946 augment 137.11239 139.36637 140.84240 -0.35902 2.29128 0.24576 Kinetic 11611.22871 11698.68445 11662.13741 -16.87771 -80.65810 -75.34692 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.8269229 -17.9706984 -19.8137721 2.3533406 -1.6933004 4.2034295 in kB -13.5829888 -11.7202046 -12.9222280 1.5348114 -1.1043437 2.7414100 external 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0.002367 0.000398 2.84916 3.46746 0.98272 0.006739 -0.004699 0.003587 5.87227 1.54032 12.05193 -0.008761 -0.003675 0.007581 7.06967 0.85393 0.61716 -0.000825 -0.001311 0.000037 11.28526 6.65397 10.34782 0.015396 0.002974 0.009885 3.75687 2.88364 12.21395 -0.001501 0.000180 0.003366 ----------------------------------------------------------------------------------- total drift: -0.036121 -0.010989 0.026847 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6365241977 eV energy without entropy= -1428.6856479090 energy(sigma->0) = -1428.65289877 d Force = 0.3935391E-03[ 0.231E-03, 0.556E-03] d Energy = 0.3969168E-03-0.338E-05 d Force =-0.7197195E+00[-0.720E+00,-0.719E+00] d Ewald =-0.7197189E+00-0.599E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000397 1 .order -0.000394 -0.000556 -0.000231 (g-gl).g = 0.131E-02 g.g = 0.162E-02 gl.gl = 0.229E-02 g(Force) = 0.162E-02 g(Stress)= 0.000E+00 ortho = 0.324E-03 gamma = 0.57218 trial = 0.30779 opt step = 0.52592 (harmonic = 0.52592) maximal distance =0.00136046 next E = -1428.636603 (d E = -0.00048) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1302223E-04 (-0.3971316E-02) number of electron 692.0000087 magnetization augmentation part 29.5022322 magnetization free energy = -0.142863654714E+04 energy without entropy= -0.142868567156E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 2) --------------------------------------- eigenvalue-minimisations : 1036 total energy-change (2. order) :-0.6290579E-04 (-0.8501619E-04) number of electron 692.0000087 magnetization augmentation part 29.5021903 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0429 1.0429 free energy = -0.142863661005E+04 energy without entropy= -0.142868575060E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 3) --------------------------------------- eigenvalue-minimisations : 780 total energy-change (2. order) : 0.4919013E-05 (-0.2808014E-05) number of electron 692.0000087 magnetization augmentation part 29.5021903 magnetization free energy = -0.142863660513E+04 energy without 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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 -3785.78909 167.19416 -2982.66191 -182.84973 2254.92344 1129.33176 Hartree 6035.47841 9704.47099 6518.21147 -307.88546 1151.04634 216.53298 E(xc) -2772.38581 -2773.99914 -2771.95892 0.99553 5.77986 4.89568 Local -10882.66272-18591.19699-12224.51422 517.51140 -3335.12717 -1266.22527 n-local -1259.63893 -1258.37876 -1257.60246 -8.21277 0.12696 -5.18449 augment 137.11311 139.36749 140.83954 -0.35838 2.28972 0.24468 Kinetic 11611.22265 11698.68532 11662.06931 -16.86953 -80.68600 -75.37276 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.8480060 -18.0425521 -19.8028127 2.3310570 -1.6468501 4.2225704 in kB -13.5967390 -11.7670664 -12.9150804 1.5202784 -1.0740495 2.7538934 external PRESSURE = -12.7596286 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.500E+02 -.119E+02 -.774E+02 0.535E+02 0.130E+02 0.797E+02 -.354E+01 -.116E+01 -.226E+01 -.806E-03 0.164E-02 -.132E-02 -.569E+02 0.716E+02 -.958E+02 0.574E+02 -.722E+02 0.964E+02 -.521E+00 0.649E+00 -.585E+00 0.671E-03 0.124E-02 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8.82925 4.05664 2.25988 0.003686 0.000906 0.000601 7.76598 4.74164 2.85582 -0.001820 -0.000031 -0.003322 7.63865 4.78285 4.24284 -0.008750 0.007963 0.006041 8.58248 4.11729 5.03858 -0.003034 0.002220 -0.007639 9.64011 3.43013 4.45504 0.003214 -0.000239 0.000065 5.40493 5.41191 5.41287 -0.013568 -0.020899 -0.008268 5.13018 6.55511 6.35912 -0.003834 0.008229 0.009306 6.23974 7.40956 6.34682 -0.007475 -0.010225 -0.004444 7.18374 6.91663 5.32053 0.024156 0.010348 -0.011780 6.38524 8.49419 7.20896 -0.014643 0.001496 0.008820 5.31502 8.70669 8.06703 -0.009329 0.002575 -0.001342 4.16128 7.92098 8.03038 0.006627 -0.000734 -0.004761 4.03722 6.81232 7.18853 -0.005010 -0.000108 -0.000051 3.15821 8.54978 8.93752 -0.017320 -0.009353 0.000358 5.11491 9.81160 9.03685 0.010634 -0.010214 -0.016783 3.05217 10.84549 10.00549 -0.007223 0.011802 0.003258 1.68788 11.00329 9.73636 -0.007561 -0.001209 -0.001008 1.02212 12.17646 10.08540 0.013370 -0.000827 0.003934 1.72812 13.25696 10.62384 -0.014256 0.001451 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0.001390 0.007484 0.001588 7.82277 11.63683 3.00869 0.005786 -0.000226 0.008933 7.03423 12.71146 2.59459 0.011177 0.005525 0.016223 7.04308 0.36123 3.34088 -0.008718 0.008904 -0.005797 7.88224 0.48391 4.45409 0.006443 0.000520 0.008967 8.66905 12.95745 4.85762 -0.012018 -0.006398 -0.021389 5.59411 1.72599 1.94828 -0.003338 0.005047 0.001221 4.41021 2.46087 2.06094 0.007056 0.003171 -0.005631 3.76412 2.87769 0.89981 -0.005950 0.005631 -0.000876 4.27956 2.55597 13.11085 0.002599 -0.010174 0.019825 5.45928 1.81678 13.02277 -0.003733 -0.001151 -0.001017 6.13593 1.40804 0.70091 -0.004787 0.002535 -0.004257 12.06868 6.90943 10.95888 0.007926 -0.007274 0.005477 3.39187 8.54354 1.84864 -0.017664 -0.014221 -0.033731 6.18416 2.16046 8.84768 0.000335 -0.001415 -0.004430 8.41130 7.47521 12.34355 0.009901 0.002999 -0.012625 13.38779 13.07839 4.39138 -0.001929 0.000946 -0.000429 12.28083 1.06047 10.89885 -0.000027 -0.000882 0.002961 6.71639 5.66322 4.90311 0.000836 -0.002906 0.002946 3.75673 9.72055 9.47076 0.001953 0.000267 -0.000093 12.04433 5.07127 7.33658 0.001118 0.007525 -0.006298 9.30775 10.62430 4.67496 -0.003846 0.008549 0.002591 3.79411 11.17356 6.71831 0.007957 0.018971 0.015011 12.19542 4.89163 12.11388 0.018041 0.035106 0.000693 12.53106 9.01360 10.08084 0.004893 -0.020789 0.013285 3.09531 6.29403 2.46024 -0.004512 0.027190 -0.004302 3.31904 10.53723 0.60542 -0.003673 -0.010896 0.002012 12.25042 11.52268 12.64201 -0.000500 -0.001025 0.002633 7.76325 1.06423 10.19918 0.005407 -0.007428 0.013751 4.80174 3.83625 7.97707 0.003692 -0.002019 -0.003444 9.76425 5.77769 13.27327 -0.004089 0.012280 0.000013 6.50428 8.45260 11.36443 0.004908 -0.017179 -0.006968 10.92435 2.79051 2.60901 -0.000484 0.002355 -0.002706 11.94673 11.34816 5.04833 -0.002333 0.000300 -0.001454 1.50603 1.26558 4.57343 -0.015133 -0.013829 0.008175 10.35554 13.37050 10.31600 -0.016658 -0.001256 0.006188 2.26540 3.71013 11.00511 0.009621 -0.006241 0.007700 1.23195 1.01195 10.82829 0.009580 -0.026487 -0.001595 4.70406 4.46390 5.12438 0.013887 0.023140 0.006461 8.18029 7.47398 4.88056 -0.013462 -0.009997 0.007234 2.02017 8.14794 9.15143 -0.002675 0.009483 0.003412 5.92696 10.65314 9.37396 -0.008414 -0.001441 -0.002854 6.22050 1.43800 3.14824 0.017611 -0.015297 -0.001548 10.52825 5.70090 9.01315 -0.003190 -0.000391 -0.000444 13.04578 4.93956 5.21009 -0.003096 0.000263 -0.010542 8.77520 10.92721 6.94199 0.016427 -0.020499 -0.014790 10.24422 9.73760 2.72366 0.000564 -0.003426 -0.008512 1.35009 9.94895 11.91769 -0.000036 -0.003603 -0.000513 1.05248 5.30464 0.47953 0.003272 0.000693 0.008301 5.22924 10.41259 2.41071 -0.003869 0.001302 0.003717 5.39545 11.68494 4.53798 0.003330 0.004698 0.000228 2.22517 9.28742 6.20427 -0.008588 0.000555 0.002670 2.07306 8.00112 4.08060 -0.001613 0.008743 -0.001346 6.50621 11.64615 6.71248 0.001325 0.004681 0.005998 7.52391 0.10016 7.73163 -0.004234 -0.006353 -0.003620 3.60990 1.73493 8.50429 -0.006282 -0.004397 -0.002229 2.58541 13.22631 7.49141 0.008296 0.004707 0.002131 5.38214 6.21505 9.67056 0.004271 0.002630 -0.006071 8.93558 3.32491 11.86686 0.006743 0.001353 0.008751 10.28790 7.73157 0.76647 0.000476 0.014720 0.000890 12.02353 9.47865 0.85142 0.000112 0.001814 0.002000 10.14834 11.52743 11.03516 0.005299 -0.007009 -0.005169 8.41729 9.77276 10.91494 0.012565 -0.002270 0.007003 1.24283 11.89191 0.10330 0.001542 0.000253 0.000464 1.80942 12.59315 2.41926 -0.007638 -0.005952 -0.001527 11.07665 13.13551 3.24619 0.003439 -0.002756 -0.004760 10.51305 12.33739 0.97633 -0.001405 0.002599 -0.000153 1.47195 1.84012 7.60119 -0.006913 -0.003110 -0.001176 10.92613 12.28598 7.70619 -0.003614 -0.001196 0.002619 9.80665 1.12108 11.93456 -0.000842 0.000788 0.002515 9.15675 1.90449 0.70373 0.000341 0.001659 -0.005913 13.27929 2.69430 1.64251 -0.001720 -0.001211 -0.004611 0.48474 1.86454 12.88738 -0.006039 -0.002167 -0.001248 8.95711 4.09427 1.18134 -0.003700 0.001130 -0.003827 7.04995 5.28054 2.23346 -0.001256 -0.003633 -0.001667 8.49549 4.16361 6.12676 -0.000204 -0.001729 -0.006931 10.39000 2.92443 5.06546 -0.001711 0.000206 -0.001745 7.25875 9.14572 7.21529 0.000353 0.000093 -0.002761 3.14211 6.19404 7.17488 -0.000534 0.001447 -0.001709 1.11030 10.20165 9.28235 -0.002379 0.007559 0.001184 13.42377 12.20252 9.92411 -0.003832 -0.005439 -0.001144 3.58914 0.31906 11.52476 0.004060 -0.005851 -0.003007 4.75252 11.73446 11.01833 -0.007391 0.005613 0.001489 13.23418 3.38026 11.20555 0.003774 -0.007437 0.005505 11.50950 3.44488 9.41568 -0.001728 -0.004579 0.009278 1.17330 5.03459 6.91606 -0.005551 -0.008297 0.010329 2.91158 4.40978 8.56073 -0.002414 -0.000721 -0.004229 11.81770 7.33176 3.72191 0.004181 -0.003302 -0.001195 9.73589 8.46519 8.22278 -0.001582 -0.002258 0.014824 7.79834 10.69737 2.45662 -0.006061 0.007557 0.001009 6.37956 12.59915 1.73144 0.005714 -0.002024 0.005503 7.87226 1.42230 5.00560 0.004396 -0.008166 -0.002083 9.29868 13.04902 5.74030 -0.000254 0.002605 0.002712 4.02960 2.71083 3.05229 0.003697 0.003385 0.004214 2.84926 3.46739 0.98316 0.011295 -0.007164 0.004183 5.87192 1.53990 12.05205 -0.009287 -0.002822 0.008940 7.06957 0.85366 0.61714 0.003581 -0.003450 -0.000986 11.28543 6.65363 10.34800 0.016611 0.003833 0.010106 3.75684 2.88356 12.21435 -0.005376 0.002030 -0.001643 ----------------------------------------------------------------------------------- total drift: -0.032301 -0.019505 0.017823 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6366051287 eV energy without entropy= -1428.6857485011 energy(sigma->0) = -1428.65298625 d Force = 0.8272051E-04[ 0.192E-05, 0.164E-03] d Energy = 0.8093101E-04 0.179E-05 d Force =-0.5105257E+00[-0.511E+00,-0.510E+00] d Ewald =-0.5105253E+00-0.368E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1985886E-03 (-0.4265440E-02) number of electron 692.0000087 magnetization augmentation part 29.5027802 magnetization free energy = -0.142863680864E+04 energy without entropy= -0.142868595050E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 2) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) :-0.7049164E-04 (-0.8901269E-04) number of electron 692.0000087 magnetization augmentation part 29.5029049 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9925 0.9925 free energy = -0.142863687913E+04 energy without entropy= -0.142868601862E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 3) --------------------------------------- eigenvalue-minimisations : 740 total energy-change (2. order) : 0.3793270E-05 (-0.2256361E-05) number of electron 692.0000087 magnetization augmentation part 29.5029049 magnetization free energy = -0.142863687533E+04 energy without entropy= -0.142868603571E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2440 3 -55.2611 4 -57.1712 5 -55.1079 6 -55.3111 7 -55.3269 8 -55.2113 9 -57.2476 10 -57.2689 11 -55.3589 12 -54.4430 13 -54.3232 14 -55.8743 15 -54.3755 16 -54.4940 17 -55.6881 18 -54.2664 19 -54.3686 20 -55.4129 21 -54.4206 22 -54.2600 23 -57.4366 24 -55.5445 25 -55.5397 26 -57.4759 27 -55.4426 28 -55.5498 29 -55.5160 30 -55.3642 31 -57.4142 32 -57.4593 33 -55.3343 34 -54.1369 35 -54.0881 36 -55.4456 37 -53.8957 38 -54.1579 39 -55.5890 40 -54.1558 41 -54.3230 42 -55.2706 43 -54.2834 44 -54.1428 45 -57.3188 46 -55.3472 47 -55.4279 48 -57.3121 49 -55.2961 50 -55.4964 51 -55.2709 52 -55.2166 53 -56.9590 54 -57.5078 55 -55.3883 56 -54.2200 57 -54.3078 58 -55.7175 59 -54.1945 60 -54.2913 61 -55.9961 62 -54.4026 63 -54.5755 64 -55.4202 65 -54.6808 66 -54.5233 67 -57.2330 68 -55.4082 69 -55.4056 70 -57.2927 71 -55.2466 72 -55.3499 73 -55.3970 74 -55.3277 75 -57.3366 76 -57.1869 77 -55.3279 78 -54.1908 79 -54.2428 80 -55.7674 81 -54.1542 82 -54.2040 83 -56.4603 84 -55.0492 85 -55.0454 86 -56.0581 87 -55.1919 88 -54.6297 89 -57.8835 90 -55.6150 91 -55.6207 92 -57.7316 93 -55.4256 94 -55.4541 95 -55.4373 96 -55.4154 97 -57.3621 98 -57.3065 99 -55.4636 100 -54.5608 101 -54.4491 102 -55.8801 103 -54.3322 104 -54.5383 105 -55.4765 106 -53.8048 107 -53.8661 108 -53.6668 109 -53.9943 110 -54.0613 111 -70.2732 112 -70.6244 113 -70.9195 114 -70.8837 115 -70.6971 116 -70.5744 117 -70.6068 118 -70.7086 119 -71.1992 120 -70.8101 121 -77.2615 122 -75.8446 123 -75.8143 124 -75.9474 125 -76.0059 126 -76.8722 127 -76.1084 128 -76.1970 129 -76.1535 130 -76.1616 131 -77.3096 132 -76.0964 133 -75.9471 134 -75.5421 135 -75.7623 136 -77.1937 137 -75.8613 138 -76.0242 139 -76.0195 140 -75.8927 141 -77.1450 142 -76.7011 143 -76.4545 144 -76.0739 145 -75.9946 146 -37.9649 147 -38.1175 148 -37.6278 149 -37.6382 150 -37.7606 151 -37.7683 152 -37.4784 153 -37.5181 154 -37.7564 155 -37.6559 156 -38.4136 157 -38.2252 158 -37.2929 159 -37.4212 160 -36.9660 161 -37.2877 162 -37.3440 163 -37.4318 164 -37.5875 165 -37.4518 166 -38.2962 167 -38.1322 168 -37.2546 169 -37.7260 170 -37.4181 171 -37.4440 172 -37.6345 173 -37.7323 174 -38.0389 175 -37.8707 176 -38.1821 177 -38.2707 178 -37.2787 179 -37.6931 180 -37.3821 181 -37.2119 182 -37.8806 183 -38.1211 184 -38.1874 185 -37.7480 186 -38.3376 187 -38.3741 188 -37.7143 189 -37.7587 190 -37.6091 191 -37.8296 192 -36.9010 193 -37.0521 194 -37.3453 195 -37.5902 196 -39.8462 197 -36.8258 E-fermi : -0.4057 XC(G=0): -7.3479 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9924 2.00000 2 -22.6579 2.00000 3 -22.6526 2.00000 4 -22.6312 2.00000 5 -22.6161 2.00000 6 -22.5792 2.00000 7 -22.5642 2.00000 8 -22.5384 2.00000 9 -22.4709 2.00000 10 -22.4451 2.00000 11 -22.4000 2.00000 12 -22.3963 2.00000 13 -22.3549 2.00000 14 -22.2897 2.00000 15 -22.2215 2.00000 16 -22.1091 2.00000 17 -22.0905 2.00000 18 -21.9832 2.00000 19 -21.9323 2.00000 20 -21.8943 2.00000 21 -21.8870 2.00000 22 -21.8639 2.00000 23 -21.8013 2.00000 24 -21.7360 2.00000 25 -21.4988 2.00000 26 -20.2748 2.00000 27 -19.9569 2.00000 28 -19.8901 2.00000 29 -19.8771 2.00000 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-0.002852 -0.004107 0.000123 12.25038 11.52267 12.64192 0.003220 0.001856 0.004757 7.76306 1.06421 10.19947 0.003030 -0.002528 0.013117 4.80189 3.83623 7.97689 0.004116 -0.000282 -0.002745 9.76446 5.77789 13.27327 -0.003317 0.011350 0.000673 6.50483 8.45261 11.36383 0.003034 -0.013160 -0.008305 10.92425 2.79066 2.60881 -0.002067 0.002620 -0.001449 11.94659 11.34821 5.04820 -0.003091 0.000338 -0.000859 1.50604 1.26537 4.57334 -0.009895 -0.008790 0.006386 10.35543 13.37047 10.31598 -0.012172 0.001375 0.004951 2.26577 3.70968 11.00464 0.009220 -0.005500 0.006300 1.23177 1.01169 10.82826 0.004838 -0.018371 -0.002150 4.70406 4.46398 5.12435 0.007647 0.015685 0.004841 8.18040 7.47383 4.88068 -0.009658 -0.007858 0.005208 2.01982 8.14797 9.15131 -0.004120 0.008539 0.004117 5.92643 10.65326 9.37366 -0.004788 0.000744 -0.002596 6.22100 1.43809 3.14802 0.019259 -0.015370 0.004777 10.52834 5.70076 9.01324 -0.003496 -0.000839 0.000162 13.04558 4.93955 5.21002 -0.005068 0.001194 -0.007194 8.77517 10.92701 6.94211 0.013541 -0.017780 -0.010984 10.24422 9.73744 2.72377 0.000833 -0.003518 -0.008792 1.35015 9.94881 11.91762 0.000373 -0.004443 0.000023 1.05264 5.30465 0.47995 0.003049 0.002293 0.007606 5.22917 10.41277 2.41092 -0.001921 0.001678 0.001066 5.39571 11.68519 4.53800 0.004225 0.006050 0.000340 2.22519 9.28797 6.20439 -0.009972 0.000365 0.005066 2.07290 8.00174 4.08072 -0.002368 0.007976 -0.000979 6.50638 11.64614 6.71252 0.000046 0.007181 0.007484 7.52393 0.10009 7.73188 -0.004457 -0.005560 -0.003348 3.60997 1.73487 8.50449 -0.005902 -0.003122 -0.001904 2.58542 13.22648 7.49122 0.010833 0.005279 0.002736 5.38251 6.21508 9.67011 0.003742 0.003301 -0.005876 8.93566 3.32500 11.86710 0.006577 0.000521 0.008643 10.28774 7.73178 0.76648 0.000170 0.014401 0.000712 12.02353 9.47874 0.85153 -0.001601 0.001373 0.000859 10.14881 11.52728 11.03472 0.005508 -0.007143 -0.004638 8.41776 9.77277 10.91453 0.012466 -0.002383 0.006301 1.24278 11.89170 0.10324 0.001395 0.000516 0.000822 1.80926 12.59280 2.41924 -0.005643 -0.005672 -0.001175 11.07668 13.13540 3.24604 0.001586 -0.001364 -0.002897 10.51294 12.33737 0.97624 -0.000130 0.002820 0.000222 1.47183 1.84005 7.60111 -0.004292 -0.001364 -0.001373 10.92601 12.28592 7.70605 -0.002317 0.000115 0.002861 9.80664 1.12109 11.93441 -0.001731 0.000435 0.001908 9.15654 1.90467 0.70347 0.000704 0.001296 -0.006148 13.27914 2.69433 1.64239 -0.002287 -0.001420 -0.004114 0.48459 1.86445 12.88737 -0.006236 -0.001978 -0.000636 8.95689 4.09447 1.18115 -0.003711 0.000889 -0.001684 7.04967 5.28057 2.23347 -0.000793 -0.003628 -0.001798 8.49543 4.16357 6.12661 -0.000453 -0.001247 -0.006184 10.39004 2.92449 5.06536 -0.003907 0.001529 -0.003168 7.25862 9.14572 7.21517 -0.002060 -0.000919 -0.001962 3.14188 6.19401 7.17481 0.002106 0.003264 -0.001709 1.11005 10.20183 9.28206 0.000061 0.009274 0.002911 13.42353 12.20262 9.92401 -0.003016 -0.006257 -0.001160 3.58909 0.31920 11.52457 0.001384 -0.006840 -0.004138 4.75227 11.73466 11.01817 -0.006347 0.006179 0.002244 13.23442 3.38037 11.20558 0.005397 -0.009611 0.000127 11.50962 3.44486 9.41575 -0.004038 -0.004687 0.009396 1.17325 5.03459 6.91580 -0.006106 -0.009281 0.012181 2.91163 4.40949 8.56024 -0.000141 -0.000452 -0.004804 11.81772 7.33174 3.72205 0.005121 -0.003839 -0.003385 9.73599 8.46508 8.22304 -0.001269 -0.001821 0.013929 7.79820 10.69733 2.45678 -0.005243 0.008477 0.002564 6.37972 12.59918 1.73157 0.006476 -0.002634 0.006310 7.87239 1.42236 5.00564 0.004553 -0.010898 -0.003296 9.29859 13.04899 5.74037 0.001679 0.002616 0.004795 4.03010 2.71083 3.05258 0.003722 0.003867 0.005855 2.84944 3.46727 0.98362 0.011885 -0.007068 0.004700 5.87151 1.53946 12.05223 -0.009141 -0.002405 0.007943 7.06950 0.85336 0.61712 0.005837 -0.004389 -0.001878 11.28572 6.65333 10.34824 0.015413 0.003828 0.008893 3.75678 2.88350 12.21473 -0.006514 0.001892 -0.001897 ----------------------------------------------------------------------------------- total drift: -0.030940 -0.021141 0.014702 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6368753347 eV energy without entropy= -1428.6860357055 energy(sigma->0) = -1428.65326212 d Force = 0.2685133E-03[ 0.233E-03, 0.304E-03] d Energy = 0.2702060E-03-0.169E-05 d Force =-0.1289723E+01[-0.129E+01,-0.129E+01] d Ewald =-0.1289723E+01-0.354E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000270 1 .order -0.000269 -0.000304 -0.000233 (g-gl).g = 0.235E-02 g.g = 0.204E-02 gl.gl = 0.162E-02 g(Force) = 0.204E-02 g(Stress)= 0.000E+00 ortho = 0.879E-05 gamma = 1.44776 trial = 0.14776 opt step = 0.59106 (harmonic = 0.63548) maximal distance =0.00245658 next E = -1428.637258 (d E = -0.00065) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.2601515E-03 (-0.3857846E-01) number of electron 692.0000088 magnetization augmentation part 29.5046451 magnetization free energy = -0.142863661898E+04 energy without entropy= -0.142868577935E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 2) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) :-0.6547093E-03 (-0.8198157E-03) number of electron 692.0000088 magnetization augmentation part 29.5049452 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9587 0.9587 free energy = -0.142863727369E+04 energy without entropy= -0.142868643600E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 3) --------------------------------------- eigenvalue-minimisations : 1052 total energy-change (2. order) : 0.3687519E-04 (-0.2138883E-04) number of electron 692.0000088 magnetization augmentation part 29.5049454 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4664 0.9939 1.9389 free energy = -0.142863723681E+04 energy without entropy= -0.142868644725E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 4) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) :-0.1566026E-05 (-0.9803135E-05) number of electron 692.0000088 magnetization augmentation part 29.5049454 magnetization free energy = -0.142863723838E+04 energy without entropy= -0.142868641367E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2414 3 -55.2591 4 -57.1709 5 -55.1065 6 -55.3093 7 -55.3249 8 -55.2092 9 -57.2458 10 -57.2673 11 -55.3575 12 -54.4415 13 -54.3214 14 -55.8734 15 -54.3743 16 -54.4933 17 -55.6872 18 -54.2658 19 -54.3676 20 -55.4124 21 -54.4202 22 -54.2602 23 -57.4355 24 -55.5448 25 -55.5397 26 -57.4763 27 -55.4427 28 -55.5501 29 -55.5162 30 -55.3641 31 -57.4150 32 -57.4590 33 -55.3340 34 -54.1365 35 -54.0880 36 -55.4457 37 -53.8946 38 -54.1572 39 -55.5899 40 -54.1563 41 -54.3229 42 -55.2712 43 -54.2830 44 -54.1435 45 -57.3181 46 -55.3480 47 -55.4287 48 -57.3133 49 -55.2970 50 -55.4974 51 -55.2717 52 -55.2173 53 -56.9595 54 -57.5082 55 -55.3881 56 -54.2194 57 -54.3073 58 -55.7173 59 -54.1942 60 -54.2913 61 -55.9964 62 -54.4031 63 -54.5754 64 -55.4198 65 -54.6810 66 -54.5242 67 -57.2322 68 -55.4074 69 -55.4052 70 -57.2934 71 -55.2470 72 -55.3494 73 -55.3962 74 -55.3272 75 -57.3356 76 -57.1852 77 -55.3265 78 -54.1898 79 -54.2404 80 -55.7656 81 -54.1527 82 -54.2032 83 -56.4627 84 -55.0517 85 -55.0463 86 -56.0593 87 -55.1939 88 -54.6305 89 -57.8835 90 -55.6148 91 -55.6207 92 -57.7325 93 -55.4253 94 -55.4536 95 -55.4373 96 -55.4153 97 -57.3635 98 -57.3051 99 -55.4625 100 -54.5600 101 -54.4481 102 -55.8792 103 -54.3315 104 -54.5374 105 -55.4751 106 -53.8032 107 -53.8655 108 -53.6656 109 -53.9932 110 -54.0591 111 -70.2716 112 -70.6212 113 -70.9193 114 -70.8851 115 -70.6964 116 -70.5762 117 -70.6054 118 -70.7075 119 -71.2010 120 -70.8087 121 -77.2626 122 -75.8469 123 -75.8181 124 -75.9482 125 -76.0061 126 -76.8733 127 -76.1061 128 -76.1975 129 -76.1533 130 -76.1638 131 -77.3119 132 -76.0951 133 -75.9508 134 -75.5398 135 -75.7644 136 -77.1951 137 -75.8626 138 -76.0269 139 -76.0172 140 -75.8935 141 -77.1465 142 -76.7001 143 -76.4544 144 -76.0774 145 -75.9937 146 -37.9640 147 -38.1161 148 -37.6282 149 -37.6399 150 -37.7629 151 -37.7685 152 -37.4772 153 -37.5157 154 -37.7560 155 -37.6551 156 -38.4150 157 -38.2258 158 -37.2919 159 -37.4194 160 -36.9653 161 -37.2865 162 -37.3445 163 -37.4332 164 -37.5893 165 -37.4514 166 -38.3001 167 -38.1317 168 -37.2540 169 -37.7254 170 -37.4184 171 -37.4434 172 -37.6334 173 -37.7313 174 -38.0385 175 -37.8695 176 -38.1809 177 -38.2680 178 -37.2751 179 -37.6921 180 -37.3800 181 -37.2111 182 -37.8777 183 -38.1234 184 -38.1866 185 -37.7508 186 -38.3397 187 -38.3736 188 -37.7127 189 -37.7577 190 -37.6068 191 -37.8310 192 -36.9017 193 -37.0515 194 -37.3445 195 -37.5913 196 -39.8460 197 -36.8264 E-fermi : -0.4054 XC(G=0): -7.3477 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9930 2.00000 2 -22.6611 2.00000 3 -22.6545 2.00000 4 -22.6305 2.00000 5 -22.6184 2.00000 6 -22.5819 2.00000 7 -22.5707 2.00000 8 -22.5393 2.00000 9 -22.4695 2.00000 10 -22.4461 2.00000 11 -22.4035 2.00000 12 -22.3992 2.00000 13 -22.3560 2.00000 14 -22.2936 2.00000 15 -22.2268 2.00000 16 -22.1066 2.00000 17 -22.0931 2.00000 18 -21.9855 2.00000 19 -21.9363 2.00000 20 -21.8991 2.00000 21 -21.8881 2.00000 22 -21.8698 2.00000 23 -21.7985 2.00000 24 -21.7442 2.00000 25 -21.4996 2.00000 26 -20.2781 2.00000 27 -19.9567 2.00000 28 -19.8930 2.00000 29 -19.8764 2.00000 30 -19.7732 2.00000 31 -19.7340 2.00000 32 -19.7281 2.00000 33 -19.6956 2.00000 34 -19.6533 2.00000 35 -19.3817 2.00000 36 -18.1635 2.00000 37 -18.1057 2.00000 38 -17.9779 2.00000 39 -17.9314 2.00000 40 -17.7530 2.00000 41 -17.2824 2.00000 42 -17.1326 2.00000 43 -17.1164 2.00000 44 -16.9786 2.00000 45 -16.9052 2.00000 46 -16.8465 2.00000 47 -16.7647 2.00000 48 -16.6896 2.00000 49 -16.5920 2.00000 50 -16.4073 2.00000 51 -16.0224 2.00000 52 -15.9570 2.00000 53 -15.8618 2.00000 54 -15.7559 2.00000 55 -15.6221 2.00000 56 -15.3645 2.00000 57 -15.2732 2.00000 58 -15.2560 2.00000 59 -15.0687 2.00000 60 -15.0104 2.00000 61 -14.9912 2.00000 62 -14.7851 2.00000 63 -14.7555 2.00000 64 -14.7253 2.00000 65 -14.4242 2.00000 66 -14.3399 2.00000 67 -14.2896 2.00000 68 -14.2191 2.00000 69 -14.1982 2.00000 70 -14.1779 2.00000 71 -14.0875 2.00000 72 -14.0313 2.00000 73 -13.9912 2.00000 74 -13.9694 2.00000 75 -13.9268 2.00000 76 -13.8686 2.00000 77 -13.7155 2.00000 78 -13.6500 2.00000 79 -13.4939 2.00000 80 -13.3896 2.00000 81 -13.0451 2.00000 82 -12.9229 2.00000 83 -12.8828 2.00000 84 -12.7899 2.00000 85 -12.6646 2.00000 86 -12.5658 2.00000 87 -12.5509 2.00000 88 -12.5093 2.00000 89 -12.4498 2.00000 90 -12.2891 2.00000 91 -12.1742 2.00000 92 -12.0031 2.00000 93 -11.9736 2.00000 94 -11.7402 2.00000 95 -11.7039 2.00000 96 -11.6220 2.00000 97 -11.4652 2.00000 98 -11.4507 2.00000 99 -11.3282 2.00000 100 -11.2132 2.00000 101 -11.1681 2.00000 102 -11.0733 2.00000 103 -11.0448 2.00000 104 -10.9954 2.00000 105 -10.9744 2.00000 106 -10.8992 2.00000 107 -10.8358 2.00000 108 -10.6940 2.00000 109 -10.6525 2.00000 110 -10.5716 2.00000 111 -10.5500 2.00000 112 -10.5333 2.00000 113 -10.4223 2.00000 114 -10.3801 2.00000 115 -10.3363 2.00000 116 -10.2706 2.00000 117 -10.2678 2.00000 118 -10.2053 2.00000 119 -10.1875 2.00000 120 -10.1064 2.00000 121 -10.0571 2.00000 122 -10.0067 2.00000 123 -9.9208 2.00000 124 -9.8023 2.00000 125 -9.7127 2.00000 126 -9.5738 2.00000 127 -9.4736 2.00000 128 -9.4198 2.00000 129 -9.3302 2.00000 130 -9.2194 2.00000 131 -9.1735 2.00000 132 -9.1162 2.00000 133 -9.0952 2.00000 134 -9.0438 2.00000 135 -8.9535 2.00000 136 -8.8621 2.00000 137 -8.8190 2.00000 138 -8.8031 2.00000 139 -8.7888 2.00000 140 -8.7096 2.00000 141 -8.6967 2.00000 142 -8.4672 2.00000 143 -8.4023 2.00000 144 -8.3512 2.00000 145 -8.2860 2.00000 146 -8.1414 2.00000 147 -8.1065 2.00000 148 -8.0813 2.00000 149 -8.0109 2.00000 150 -7.9032 2.00000 151 -7.8634 2.00000 152 -7.8454 2.00000 153 -7.7980 2.00000 154 -7.7833 2.00000 155 -7.7098 2.00000 156 -7.6697 2.00000 157 -7.6264 2.00000 158 -7.5759 2.00000 159 -7.5292 2.00000 160 -7.4246 2.00000 161 -7.3917 2.00000 162 -7.3443 2.00000 163 -7.2984 2.00000 164 -7.2159 2.00000 165 -7.1966 2.00000 166 -7.1597 2.00000 167 -7.1422 2.00000 168 -7.1229 2.00000 169 -7.1174 2.00000 170 -7.1008 2.00000 171 -7.0578 2.00000 172 -7.0347 2.00000 173 -7.0227 2.00000 174 -7.0043 2.00000 175 -6.9634 2.00000 176 -6.9362 2.00000 177 -6.9134 2.00000 178 -6.8903 2.00000 179 -6.8552 2.00000 180 -6.8224 2.00000 181 -6.8146 2.00000 182 -6.7970 2.00000 183 -6.7495 2.00000 184 -6.7414 2.00000 185 -6.6903 2.00000 186 -6.6869 2.00000 187 -6.6625 2.00000 188 -6.6377 2.00000 189 -6.5904 2.00000 190 -6.5720 2.00000 191 -6.5247 2.00000 192 -6.4783 2.00000 193 -6.4603 2.00000 194 -6.4408 2.00000 195 -6.3999 2.00000 196 -6.3822 2.00000 197 -6.3786 2.00000 198 -6.3560 2.00000 199 -6.3371 2.00000 200 -6.2963 2.00000 201 -6.2692 2.00000 202 -6.2260 2.00000 203 -6.1965 2.00000 204 -6.1815 2.00000 205 -6.1460 2.00000 206 -6.1293 2.00000 207 -6.1051 2.00000 208 -6.0976 2.00000 209 -6.0523 2.00000 210 -6.0245 2.00000 211 -6.0055 2.00000 212 -5.9943 2.00000 213 -5.9517 2.00000 214 -5.9445 2.00000 215 -5.9199 2.00000 216 -5.9064 2.00000 217 -5.8908 2.00000 218 -5.8694 2.00000 219 -5.8520 2.00000 220 -5.8299 2.00000 221 -5.7975 2.00000 222 -5.7694 2.00000 223 -5.7548 2.00000 224 -5.7129 2.00000 225 -5.6922 2.00000 226 -5.6830 2.00000 227 -5.6380 2.00000 228 -5.6170 2.00000 229 -5.5785 2.00000 230 -5.5531 2.00000 231 -5.5330 2.00000 232 -5.5204 2.00000 233 -5.5167 2.00000 234 -5.4614 2.00000 235 -5.4480 2.00000 236 -5.4008 2.00000 237 -5.3794 2.00000 238 -5.3575 2.00000 239 -5.3278 2.00000 240 -5.3091 2.00000 241 -5.2865 2.00000 242 -5.2569 2.00000 243 -5.2416 2.00000 244 -5.2076 2.00000 245 -5.1920 2.00000 246 -5.1801 2.00000 247 -5.1209 2.00000 248 -5.1033 2.00000 249 -5.0932 2.00000 250 -5.0794 2.00000 251 -5.0567 2.00000 252 -5.0118 2.00000 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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 -3787.06734 171.78735 -2980.81876 -180.44397 2253.66157 1130.84054 Hartree 6035.86264 9707.70616 6519.57575 -306.29983 1150.10353 217.43437 E(xc) -2772.44643 -2774.04824 -2772.00809 0.99847 5.77824 4.89852 Local -10881.99899-18598.71961-12227.55747 513.62203 -3332.89926 -1268.57153 n-local -1259.71807 -1258.48042 -1257.69156 -8.22657 0.13011 -5.19438 augment 137.12781 139.37086 140.83717 -0.35963 2.28650 0.24003 Kinetic 11611.72809 11698.98857 11662.23297 -16.90220 -80.63606 -75.37417 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.6979134 -17.5809528 -19.6156230 2.3882967 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=-0.3868339E+01 0.196E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.2626918E-03 (-0.8023899E-02) number of electron 692.0000089 magnetization augmentation part 29.5053330 magnetization free energy = -0.142863749950E+04 energy without entropy= -0.142868670335E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 2) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) :-0.1414202E-03 (-0.1758893E-03) 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6520.03575 -305.79602 1149.71466 217.70579 E(xc) -2772.46216 -2774.06331 -2772.02016 0.99935 5.77666 4.89955 Local -10881.86757-18600.63666-12228.83845 512.39293 -3331.93605 -1269.31179 n-local -1259.73991 -1258.50800 -1257.70536 -8.23194 0.12617 -5.19815 augment 137.12510 139.36690 140.83112 -0.35884 2.28638 0.23951 Kinetic 11611.86455 11699.16058 11662.24391 -16.91154 -80.57353 -75.38263 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.6135492 -17.4856347 -19.5741839 2.3749475 -1.5394829 4.2815224 in kB -13.4438299 -11.4038537 -12.7659724 1.5489031 -1.0040263 2.7923410 external PRESSURE = -12.5378853 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 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-0.015229 -0.011114 0.60778 1.17708 7.63238 -0.007188 -0.004870 0.006784 13.30991 0.97255 8.78208 0.004652 0.003163 -0.009218 12.14884 0.20461 8.76091 -0.001936 0.006290 0.006015 11.78542 12.95739 7.67314 -0.005577 -0.001793 -0.001625 11.45822 0.30691 10.05917 -0.006698 -0.002224 0.001105 0.04361 1.49930 10.19496 0.000133 0.004252 0.003768 11.92264 1.48179 12.21406 -0.011680 -0.001209 0.006631 10.57231 1.49481 12.61112 -0.007485 0.006659 0.001657 10.20436 1.94315 0.40833 -0.003353 0.002312 -0.003505 11.17402 2.41092 1.29686 0.003313 -0.002026 -0.005576 12.52033 2.37479 0.92479 0.001237 -0.001217 -0.008829 12.89575 1.90254 13.14021 0.001016 0.001599 -0.002997 9.77711 3.40847 3.05761 -0.003891 0.004502 0.000679 8.82838 4.05716 2.25926 -0.004062 0.005474 0.000905 7.76498 4.74211 2.85565 -0.002016 -0.004513 -0.004332 7.63712 4.78308 4.24282 0.009453 0.000426 -0.006499 8.58176 4.11774 5.03775 0.004855 -0.008979 -0.002431 9.63965 3.43032 4.45436 -0.001454 0.004416 -0.000898 5.40404 5.41208 5.41306 0.009555 0.006699 -0.006961 5.12936 6.55525 6.35884 -0.005831 0.012445 0.012717 6.23896 7.40967 6.34654 -0.003437 -0.003393 -0.001599 7.18393 6.91682 5.32037 -0.012989 -0.004806 0.009611 6.38394 8.49426 7.20902 -0.004628 0.001326 -0.002667 5.31343 8.70674 8.06674 0.006278 -0.010431 -0.014943 4.16016 7.92059 8.03047 -0.005588 -0.004266 -0.008710 4.03627 6.81238 7.18821 -0.009733 -0.009167 -0.000348 3.15646 8.54918 8.93742 0.000380 0.000473 -0.006351 5.11327 9.81127 9.03539 -0.001288 0.002364 0.002240 3.05168 10.84552 10.00505 -0.027823 0.014245 -0.000086 1.68723 11.00357 9.73591 -0.012296 -0.006848 -0.006119 1.02099 12.17654 10.08509 0.003518 -0.013426 -0.005619 1.72636 13.25702 10.62306 0.014442 -0.005068 0.005642 3.05637 13.05644 11.00961 0.009722 -0.014995 -0.000129 3.71104 11.85657 10.72707 -0.003210 -0.005872 -0.006837 1.49658 3.64827 10.03808 -0.004089 -0.022386 0.004453 0.09361 3.07556 10.19550 0.007461 0.016310 0.009060 12.56675 3.60914 9.21031 0.007039 -0.007251 0.002572 12.96203 4.33078 8.13531 0.022300 -0.001184 0.003247 0.90082 4.55203 7.85444 -0.002687 -0.003267 -0.015140 1.85905 4.19764 8.74072 -0.007739 0.001985 -0.013233 11.07998 5.90793 7.93396 -0.011638 0.015962 0.004832 10.87250 7.03768 7.02083 0.002590 -0.005408 -0.000984 11.51480 6.75320 5.80673 0.002975 -0.008214 0.002538 12.29880 5.50441 5.99026 -0.004658 0.004161 -0.010219 11.38820 7.58099 4.69299 0.000006 -0.005995 0.010713 10.63171 8.72857 4.90944 -0.007131 0.001625 0.007012 10.10925 9.05896 6.16195 -0.005967 0.005213 0.005724 10.18834 8.22066 7.26247 0.002124 -0.006305 -0.007311 9.33144 10.30801 6.03837 0.010673 -0.005230 -0.013452 10.09957 9.71489 3.93157 0.005883 -0.009575 -0.003984 8.61728 11.74553 4.15589 -0.002718 -0.008511 -0.003288 7.82324 11.63650 3.00999 -0.004490 -0.001244 -0.010074 7.03515 12.71126 2.59556 0.002991 0.001127 0.000149 7.04393 0.36121 3.34082 0.013654 0.003795 0.012799 7.88283 0.48370 4.45447 0.002876 0.005166 0.003420 8.66936 12.95709 4.85772 -0.006983 0.005558 -0.003502 5.59592 1.72582 1.94865 -0.010057 0.010652 -0.011796 4.41253 2.46103 2.06243 -0.000902 0.005604 -0.006323 3.76528 2.87755 0.90195 -0.008259 0.003192 0.002137 4.27903 2.55506 13.11283 0.006019 -0.003353 0.005362 5.45844 1.81576 13.02376 -0.000397 -0.006266 -0.003403 6.13640 1.40729 0.70099 -0.008414 0.000833 -0.000337 12.07038 6.90804 10.95941 0.002316 -0.014738 0.009049 3.39121 8.54392 1.84906 0.003311 0.014678 0.013012 6.18423 2.16125 8.84883 0.005171 -0.003195 -0.004203 8.41236 7.47527 12.34248 0.003404 0.004975 -0.013186 13.38741 13.07819 4.39124 0.000944 0.003200 -0.003466 12.28056 1.06061 10.89826 -0.007757 0.001549 -0.002075 6.71555 5.66348 4.90347 0.012465 -0.001889 -0.005737 3.75558 9.71987 9.47000 -0.011363 0.016874 0.014135 12.04397 5.07058 7.33681 0.004822 0.006793 -0.017753 9.30769 10.62361 4.67528 0.000264 0.002000 0.030525 3.79608 11.17455 6.71832 -0.006300 0.008186 0.014762 12.19721 4.89116 12.11613 -0.002731 -0.009510 0.004705 12.53107 9.01215 10.08115 -0.001587 0.005210 -0.006100 3.09442 6.29608 2.46314 -0.000173 -0.006214 0.015061 3.31916 10.53719 0.60624 -0.001162 0.010392 -0.003684 12.25038 11.52274 12.64163 0.013781 0.008557 0.009637 7.76218 1.06428 10.20078 -0.003345 0.012106 0.011481 4.80259 3.83616 7.97610 0.006158 0.006828 0.000656 9.76536 5.77879 13.27331 0.000232 0.005480 0.003352 6.50711 8.45267 11.36119 -0.006359 0.000837 -0.011080 10.92375 2.79134 2.60800 -0.006634 0.001955 0.001119 11.94596 11.34844 5.04762 -0.003085 0.002540 0.001914 1.50619 1.26455 4.57295 0.004432 0.004747 0.002332 10.35503 13.37043 10.31587 0.004471 0.010804 0.000323 2.26741 3.70777 11.00263 0.001464 -0.002998 -0.006251 1.23093 1.01067 10.82808 -0.013337 0.015360 -0.003134 4.70396 4.46423 5.12420 -0.010584 -0.005746 0.000121 8.18091 7.47322 4.88116 0.000174 -0.000575 -0.000054 2.01823 8.14810 9.15084 -0.007530 0.003459 0.005021 5.92421 10.65380 9.37239 0.006700 0.005145 -0.003299 6.22331 1.43834 3.14731 0.013410 -0.004751 0.018949 10.52870 5.70016 9.01363 -0.005248 -0.001851 0.003615 13.04463 4.93953 5.20979 -0.007931 0.002238 0.000285 8.77507 10.92608 6.94262 0.002082 -0.007050 0.005569 10.24424 9.73673 2.72414 0.001029 -0.003781 -0.002182 1.35040 9.94816 11.91733 0.001924 -0.007070 0.001669 1.05334 5.30476 0.48176 0.001519 0.008577 0.004129 5.22892 10.41361 2.41176 0.003960 0.002450 -0.006418 5.39685 11.68632 4.53813 -0.000241 0.002292 0.000448 2.22514 9.29037 6.20497 -0.005313 0.003079 0.002981 2.07216 8.00443 4.08125 -0.005712 0.004404 0.000806 6.50709 11.64621 6.71279 -0.002076 0.013140 0.011736 7.52394 0.09975 7.73297 0.000452 -0.001944 -0.001678 3.61022 1.73461 8.50531 -0.003392 -0.000619 -0.002073 2.58560 13.22728 7.49046 0.018399 0.006982 0.005234 5.38414 6.21527 9.66810 0.003894 0.005552 -0.002850 8.93607 3.32541 11.86820 0.002013 -0.001021 0.005656 10.28707 7.73282 0.76651 -0.001019 0.010543 0.002244 12.02347 9.47908 0.85197 -0.009712 -0.000393 -0.004892 10.15087 11.52657 11.03282 0.005946 -0.009011 -0.001626 8.41988 9.77276 10.91280 0.009276 -0.003239 0.001503 1.24254 11.89081 0.10297 0.000916 0.001144 0.001326 1.80858 12.59127 2.41917 0.004466 -0.004384 0.000526 11.07674 13.13499 3.24543 -0.005108 0.003428 0.002783 10.51249 12.33731 0.97586 0.004199 0.003331 0.000850 1.47135 1.83978 7.60074 0.002731 0.002632 -0.001452 10.92550 12.28573 7.70550 0.001152 0.003841 0.003449 9.80655 1.12110 11.93378 -0.004826 -0.000602 0.000031 9.15565 1.90543 0.70229 0.000504 -0.000263 -0.006230 13.27846 2.69445 1.64185 -0.004994 -0.002399 -0.002272 0.48390 1.86405 12.88734 -0.004454 -0.001381 0.001160 8.95591 4.09531 1.18040 -0.003679 -0.000083 0.006734 7.04847 5.28070 2.23350 0.000990 -0.003458 -0.002878 8.49516 4.16342 6.12591 -0.001111 0.000351 -0.003465 10.39012 2.92484 5.06484 -0.010717 0.005381 -0.007195 7.25797 9.14568 7.21464 -0.011872 -0.004247 0.002040 3.14097 6.19393 7.17450 0.007147 0.005778 -0.002290 1.10901 10.20271 9.28087 0.005221 0.008927 0.006057 13.42249 12.20299 9.92356 0.003294 -0.009796 -0.000903 3.58881 0.31970 11.52371 -0.008002 -0.009921 -0.007694 4.75114 11.73560 11.01752 -0.002964 0.007091 0.004237 13.23555 3.38070 11.20556 0.010394 -0.015901 -0.016598 11.51003 3.44477 9.41611 -0.007381 -0.004085 0.008288 1.17296 5.03448 6.91481 -0.006325 -0.008364 0.010162 2.91190 4.40826 8.55808 0.005622 -0.000153 -0.006497 11.81785 7.33161 3.72255 0.007109 -0.005189 -0.007890 9.73641 8.46460 8.22428 0.003013 -0.001698 0.003599 7.79757 10.69726 2.45752 -0.002311 0.007165 0.005241 6.38048 12.59923 1.73221 0.008480 -0.005070 0.008154 7.87299 1.42244 5.00574 0.005438 -0.015018 -0.003597 9.29825 13.04891 5.74078 0.004064 0.001805 0.005672 4.03227 2.71085 3.05392 0.006264 0.004082 0.006118 2.85033 3.46668 0.98564 0.006545 -0.001720 0.007376 5.86967 1.53758 12.05305 -0.007225 -0.001564 0.000638 7.06932 0.85203 0.61698 0.008250 -0.004433 -0.004537 11.28705 6.65206 10.34935 0.005756 0.001601 0.001218 3.75642 2.88324 12.21636 -0.007519 -0.001350 0.002378 ----------------------------------------------------------------------------------- total drift: -0.028186 -0.015186 0.009866 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6376333975 eV energy without entropy= -1428.6868501114 energy(sigma->0) = -1428.65403897 d Force = 0.3624479E-03[ 0.308E-03, 0.416E-03] d Energy = 0.3950208E-03-0.326E-04 d Force =-0.1575380E+01[-0.158E+01,-0.158E+01] d Ewald =-0.1575381E+01 0.569E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000395 1 .order -0.000362 -0.000416 -0.000308 (g-gl).g = 0.227E-02 g.g = 0.271E-02 gl.gl = 0.204E-02 g(Force) = 0.271E-02 g(Stress)= 0.000E+00 ortho =-0.288E-03 gamma = 1.11242 trial = 0.17433 opt step = 0.67186 (harmonic = 0.67186) maximal distance =0.00329643 next E = -1428.638041 (d E = -0.00080) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.8394483E-03 (-0.6468483E-01) number of electron 692.0000090 magnetization augmentation part 29.5062976 magnetization free energy = -0.142863680147E+04 energy without entropy= -0.142868587631E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 2) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) :-0.1094953E-02 (-0.1383896E-02) number of electron 692.0000090 magnetization augmentation part 29.5060191 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9749 0.9749 free energy = -0.142863789643E+04 energy without entropy= -0.142868698521E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 3) --------------------------------------- eigenvalue-minimisations : 1084 total energy-change (2. order) : 0.6554712E-04 (-0.3727845E-04) number of electron 692.0000090 magnetization augmentation part 29.5062727 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4832 0.9875 1.9788 free energy = -0.142863783088E+04 energy without entropy= -0.142868694142E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 4) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) :-0.9421201E-06 (-0.1581934E-04) number of electron 692.0000090 magnetization augmentation part 29.5062187 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3917 2.2914 0.9419 0.9419 free energy = -0.142863783182E+04 energy without entropy= -0.142868687834E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 5) --------------------------------------- eigenvalue-minimisations : 820 total energy-change (2. order) :-0.1012711E-05 (-0.3057100E-05) number of electron 692.0000090 magnetization augmentation part 29.5062187 magnetization free energy = -0.142863783284E+04 energy without entropy= -0.142868692303E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2421 3 -55.2607 4 -57.1738 5 -55.1066 6 -55.3102 7 -55.3259 8 -55.2103 9 -57.2494 10 -57.2697 11 -55.3644 12 -54.4468 13 -54.3276 14 -55.8761 15 -54.3810 16 -54.4983 17 -55.6840 18 -54.2609 19 -54.3629 20 -55.4086 21 -54.4160 22 -54.2556 23 -57.4339 24 -55.5443 25 -55.5405 26 -57.4753 27 -55.4428 28 -55.5492 29 -55.5171 30 -55.3653 31 -57.4152 32 -57.4560 33 -55.3321 34 -54.1349 35 -54.0871 36 -55.4444 37 -53.8930 38 -54.1549 39 -55.5882 40 -54.1553 41 -54.3226 42 -55.2709 43 -54.2826 44 -54.1431 45 -57.3191 46 -55.3484 47 -55.4294 48 -57.3143 49 -55.2965 50 -55.4974 51 -55.2724 52 -55.2183 53 -56.9589 54 -57.5081 55 -55.3872 56 -54.2183 57 -54.3071 58 -55.7164 59 -54.1933 60 -54.2903 61 -55.9955 62 -54.4027 63 -54.5748 64 -55.4186 65 -54.6792 66 -54.5227 67 -57.2333 68 -55.4086 69 -55.4066 70 -57.2952 71 -55.2472 72 -55.3497 73 -55.3982 74 -55.3276 75 -57.3347 76 -57.1812 77 -55.3220 78 -54.1854 79 -54.2363 80 -55.7622 81 -54.1482 82 -54.1986 83 -56.4654 84 -55.0533 85 -55.0479 86 -56.0608 87 -55.1938 88 -54.6327 89 -57.8840 90 -55.6140 91 -55.6192 92 -57.7295 93 -55.4254 94 -55.4542 95 -55.4366 96 -55.4162 97 -57.3611 98 -57.3053 99 -55.4592 100 -54.5566 101 -54.4439 102 -55.8789 103 -54.3268 104 -54.5338 105 -55.4767 106 -53.8055 107 -53.8659 108 -53.6675 109 -53.9928 110 -54.0615 111 -70.2774 112 -70.6306 113 -70.9169 114 -70.8831 115 -70.6993 116 -70.5774 117 -70.6081 118 -70.7013 119 -71.1999 120 -70.8057 121 -77.2620 122 -75.8459 123 -75.8169 124 -75.9482 125 -76.0042 126 -76.8729 127 -76.1057 128 -76.1976 129 -76.1557 130 -76.1588 131 -77.3092 132 -76.0960 133 -75.9493 134 -75.5401 135 -75.7647 136 -77.1925 137 -75.8631 138 -76.0272 139 -76.0199 140 -75.8857 141 -77.1516 142 -76.7027 143 -76.4522 144 -76.0756 145 -75.9935 146 -37.9631 147 -38.1136 148 -37.6306 149 -37.6341 150 -37.7543 151 -37.7752 152 -37.4761 153 -37.5161 154 -37.7491 155 -37.6528 156 -38.4144 157 -38.2223 158 -37.2951 159 -37.4151 160 -36.9624 161 -37.2887 162 -37.3452 163 -37.4361 164 -37.5877 165 -37.4523 166 -38.2983 167 -38.1325 168 -37.2521 169 -37.7274 170 -37.4180 171 -37.4451 172 -37.6320 173 -37.7301 174 -38.0358 175 -37.8696 176 -38.1787 177 -38.2746 178 -37.2791 179 -37.6846 180 -37.3769 181 -37.2073 182 -37.8802 183 -38.1221 184 -38.1969 185 -37.7505 186 -38.3388 187 -38.3652 188 -37.7151 189 -37.7556 190 -37.6101 191 -37.8191 192 -36.8971 193 -37.0632 194 -37.3494 195 -37.5872 196 -39.8567 197 -36.8200 E-fermi : -0.4051 XC(G=0): -7.3475 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9957 2.00000 2 -22.6626 2.00000 3 -22.6570 2.00000 4 -22.6308 2.00000 5 -22.6159 2.00000 6 -22.5820 2.00000 7 -22.5802 2.00000 8 -22.5379 2.00000 9 -22.4720 2.00000 10 -22.4459 2.00000 11 -22.4024 2.00000 12 -22.3987 2.00000 13 -22.3519 2.00000 14 -22.2953 2.00000 15 -22.2244 2.00000 16 -22.1074 2.00000 17 -22.0924 2.00000 18 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6.71879 -0.023970 -0.030105 -0.019260 12.19835 4.89053 12.11780 0.000675 0.002344 -0.001093 12.53102 9.01139 10.08114 0.004204 -0.024805 0.018721 3.09384 6.29724 2.46551 -0.001970 0.013389 -0.000171 3.31924 10.53749 0.60670 -0.006086 -0.013195 0.002381 12.25065 11.52300 12.64156 0.010433 0.001156 0.001137 7.76133 1.06461 10.20203 0.003520 0.003734 0.016539 4.80327 3.83619 7.97542 0.009402 0.011798 0.005475 9.76612 5.77969 13.27339 0.005874 -0.003289 0.007508 6.50892 8.45273 11.35880 -0.004967 -0.003336 -0.010680 10.92320 2.79196 2.60737 -0.008803 -0.000909 -0.006855 11.94535 11.34864 5.04715 -0.001119 0.004048 0.002386 1.50646 1.26400 4.57261 -0.008307 -0.006209 0.009846 10.35481 13.37058 10.31579 -0.001303 0.009123 0.000556 2.26887 3.70612 11.00093 -0.013106 -0.001794 -0.028739 1.23002 1.00996 10.82787 -0.022139 0.034539 -0.002424 4.70363 4.46426 5.12405 -0.001642 0.007340 0.004029 8.18142 7.47271 4.88151 -0.015499 -0.004620 0.007487 2.01671 8.14827 9.15057 -0.007224 -0.003522 0.002660 5.92243 10.65434 9.37131 0.001291 -0.011258 -0.012498 6.22568 1.43826 3.14708 -0.018003 0.028982 0.004770 10.52893 5.69960 9.01400 -0.009816 -0.001517 0.012127 13.04362 4.93961 5.20967 0.004199 -0.005528 -0.010751 8.77504 10.92516 6.94311 -0.002949 -0.003968 0.016409 10.24429 9.73607 2.72431 -0.000967 -0.004344 0.021399 1.35064 9.94748 11.91710 0.002735 -0.007737 0.002207 1.05398 5.30497 0.48343 -0.000906 0.013036 0.000080 5.22876 10.41438 2.41237 0.004521 0.002086 -0.005696 5.39797 11.68748 4.53824 -0.020313 -0.019162 -0.000411 2.22488 9.29245 6.20567 0.019264 0.012493 -0.022894 2.07144 8.00687 4.08171 -0.009356 0.000489 0.002950 6.50764 11.64651 6.71323 0.002977 0.009155 0.011179 7.52387 0.09941 7.73387 0.017220 0.001639 0.000794 3.61035 1.73439 8.50600 0.000713 -0.003919 -0.005261 2.58606 13.22808 7.48988 0.018242 0.007473 0.006956 5.38559 6.21552 9.66628 0.008547 0.006020 0.004003 8.93652 3.32572 11.86930 -0.009066 0.001759 -0.001559 10.28647 7.73394 0.76655 -0.002107 0.002472 0.007640 12.02329 9.47939 0.85230 -0.017723 -0.001133 -0.011382 10.15276 11.52584 11.03112 0.005312 -0.013274 0.002564 8.42191 9.77271 10.91136 0.000925 -0.004860 -0.006042 1.24235 11.89006 0.10276 0.000660 0.000922 -0.000330 1.80799 12.58987 2.41910 0.015637 -0.003027 0.002362 11.07672 13.13467 3.24494 -0.007244 0.005159 0.002428 10.51216 12.33731 0.97555 0.005187 0.003086 -0.000832 1.47100 1.83960 7.60039 -0.000631 -0.001331 -0.000349 10.92509 12.28563 7.70507 -0.000660 0.002876 0.003059 9.80641 1.12111 11.93324 -0.006184 -0.000263 0.000056 9.15490 1.90610 0.70115 -0.003402 -0.001430 -0.004495 13.27781 2.69453 1.64134 -0.008113 -0.003387 -0.001412 0.48317 1.86368 12.88733 0.002211 -0.001054 0.001044 8.95501 4.09605 1.17983 -0.003396 -0.000808 0.012297 7.04744 5.28075 2.23348 0.001969 -0.002881 -0.004699 8.49491 4.16329 6.12524 -0.001039 0.001095 -0.002571 10.39002 2.92523 5.06425 -0.011463 0.005365 -0.006609 7.25726 9.14557 7.21420 -0.018948 -0.004846 0.006601 3.14036 6.19400 7.17421 -0.001646 -0.002824 -0.003908 1.10823 10.20371 9.27996 -0.001213 -0.006875 -0.000038 13.42157 12.20316 9.92315 0.014306 -0.012327 0.000081 3.58846 0.31998 11.52283 -0.012356 -0.010774 -0.008610 4.75011 11.73654 11.01702 -0.003294 0.005319 0.003257 13.23671 3.38072 11.20526 0.009725 -0.014624 -0.015520 11.51020 3.44460 9.41658 0.002606 -0.001172 0.003896 1.17259 5.03419 6.91425 -0.002036 0.002624 -0.011525 2.91226 4.40721 8.55609 0.002805 -0.001307 -0.006787 11.81810 7.33141 3.72281 0.004330 -0.003997 -0.001303 9.73678 8.46418 8.22554 0.012184 -0.004588 -0.017471 7.79697 10.69738 2.45828 -0.000912 -0.004600 -0.000188 6.38128 12.59919 1.73291 0.007510 -0.006518 0.006311 7.87359 1.42220 5.00570 0.006921 -0.003393 0.006209 9.29807 13.04888 5.74132 -0.005481 -0.000879 -0.009580 4.03421 2.71095 3.05525 0.013464 0.000820 -0.006750 2.85133 3.46605 0.98749 -0.013665 0.012686 0.010462 5.86793 1.53593 12.05384 -0.002682 -0.002614 -0.012151 7.06938 0.85074 0.61678 -0.004505 0.004159 -0.004504 11.28840 6.65103 10.35039 -0.009188 -0.004726 -0.009496 3.75593 2.88304 12.21772 -0.000495 -0.008849 0.016828 ----------------------------------------------------------------------------------- total drift: -0.021317 -0.015850 0.025666 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6378328353 eV energy without entropy= -1428.6869230336 energy(sigma->0) = -1428.65419623 d Force = 0.1765702E-03[-0.527E-03, 0.880E-03] d Energy = 0.1994379E-03-0.229E-04 d Force =-0.4495727E+01[-0.450E+01,-0.450E+01] d Ewald =-0.4495729E+01 0.155E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.5094167E-04 (-0.9091679E-02) number of electron 692.0000090 magnetization augmentation part 29.5057980 magnetization free energy = -0.142863778088E+04 energy without entropy= -0.142868688717E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 2) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) :-0.1505402E-03 (-0.1957763E-03) number of electron 692.0000090 magnetization augmentation part 29.5059123 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9397 0.9397 free energy = -0.142863793142E+04 energy without entropy= -0.142868704998E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 3) --------------------------------------- eigenvalue-minimisations : 1036 total energy-change (2. order) : 0.1150345E-04 (-0.5207232E-05) number of electron 692.0000090 magnetization augmentation part 29.5057978 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4440 1.0042 1.8838 free energy = -0.142863791992E+04 energy without entropy= -0.142868701362E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 4) --------------------------------------- eigenvalue-minimisations : 676 total energy-change (2. order) : 0.9902069E-06 (-0.2211330E-05) number of electron 692.0000090 magnetization augmentation part 29.5057978 magnetization free energy = -0.142863791893E+04 energy without entropy= -0.142868703618E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1543 2 -55.2426 3 -55.2606 4 -57.1723 5 -55.1067 6 -55.3103 7 -55.3259 8 -55.2107 9 -57.2490 10 -57.2694 11 -55.3635 12 -54.4463 13 -54.3273 14 -55.8765 15 -54.3799 16 -54.4976 17 -55.6852 18 -54.2625 19 -54.3644 20 -55.4097 21 -54.4171 22 -54.2569 23 -57.4340 24 -55.5445 25 -55.5402 26 -57.4753 27 -55.4424 28 -55.5493 29 -55.5166 30 -55.3650 31 -57.4152 32 -57.4566 33 -55.3324 34 -54.1353 35 -54.0872 36 -55.4446 37 -53.8937 38 -54.1556 39 -55.5887 40 -54.1556 41 -54.3226 42 -55.2707 43 -54.2826 44 -54.1431 45 -57.3189 46 -55.3482 47 -55.4291 48 -57.3137 49 -55.2965 50 -55.4973 51 -55.2722 52 -55.2181 53 -56.9593 54 -57.5077 55 -55.3875 56 -54.2189 57 -54.3075 58 -55.7168 59 -54.1933 60 -54.2904 61 -55.9955 62 -54.4028 63 -54.5751 64 -55.4188 65 -54.6792 66 -54.5226 67 -57.2329 68 -55.4084 69 -55.4059 70 -57.2943 71 -55.2466 72 -55.3495 73 -55.3976 74 -55.3278 75 -57.3350 76 -57.1816 77 -55.3230 78 -54.1869 79 -54.2378 80 -55.7631 81 -54.1491 82 -54.1993 83 -56.4639 84 -55.0525 85 -55.0470 86 -56.0602 87 -55.1939 88 -54.6325 89 -57.8842 90 -55.6143 91 -55.6197 92 -57.7305 93 -55.4252 94 -55.4542 95 -55.4370 96 -55.4160 97 -57.3616 98 -57.3047 99 -55.4603 100 -54.5578 101 -54.4452 102 -55.8795 103 -54.3287 104 -54.5351 105 -55.4767 106 -53.8053 107 -53.8659 108 -53.6669 109 -53.9931 110 -54.0614 111 -70.2752 112 -70.6287 113 -70.9173 114 -70.8834 115 -70.6984 116 -70.5775 117 -70.6073 118 -70.7024 119 -71.2006 120 -70.8060 121 -77.2612 122 -75.8472 123 -75.8162 124 -75.9490 125 -76.0052 126 -76.8735 127 -76.1054 128 -76.1974 129 -76.1556 130 -76.1590 131 -77.3086 132 -76.0961 133 -75.9495 134 -75.5407 135 -75.7639 136 -77.1917 137 -75.8631 138 -76.0268 139 -76.0204 140 -75.8862 141 -77.1505 142 -76.7026 143 -76.4526 144 -76.0760 145 -75.9928 146 -37.9634 147 -38.1146 148 -37.6309 149 -37.6365 150 -37.7577 151 -37.7744 152 -37.4763 153 -37.5156 154 -37.7507 155 -37.6532 156 -38.4142 157 -38.2230 158 -37.2939 159 -37.4160 160 -36.9630 161 -37.2879 162 -37.3448 163 -37.4354 164 -37.5881 165 -37.4518 166 -38.2988 167 -38.1323 168 -37.2524 169 -37.7267 170 -37.4179 171 -37.4444 172 -37.6322 173 -37.7303 174 -38.0364 175 -37.8694 176 -38.1792 177 -38.2727 178 -37.2774 179 -37.6860 180 -37.3771 181 -37.2076 182 -37.8794 183 -38.1225 184 -38.1940 185 -37.7506 186 -38.3388 187 -38.3674 188 -37.7142 189 -37.7561 190 -37.6088 191 -37.8220 192 -36.8986 193 -37.0603 194 -37.3482 195 -37.5884 196 -39.8539 197 -36.8220 E-fermi : -0.4052 XC(G=0): -7.3475 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9952 2.00000 2 -22.6615 2.00000 3 -22.6562 2.00000 4 -22.6305 2.00000 5 -22.6159 2.00000 6 -22.5818 2.00000 7 -22.5779 2.00000 8 -22.5380 2.00000 9 -22.4714 2.00000 10 -22.4459 2.00000 11 -22.4026 2.00000 12 -22.3993 2.00000 13 -22.3527 2.00000 14 -22.2948 2.00000 15 -22.2251 2.00000 16 -22.1069 2.00000 17 -22.0923 2.00000 18 -21.9836 2.00000 19 -21.9343 2.00000 20 -21.8959 2.00000 21 -21.8844 2.00000 22 -21.8678 2.00000 23 -21.7997 2.00000 24 -21.7398 2.00000 25 -21.4962 2.00000 26 -20.2785 2.00000 27 -19.9560 2.00000 28 -19.8920 2.00000 29 -19.8745 2.00000 30 -19.7747 2.00000 31 -19.7359 2.00000 32 -19.7334 2.00000 33 -19.6950 2.00000 34 -19.6488 2.00000 35 -19.3849 2.00000 36 -18.1643 2.00000 37 -18.1065 2.00000 38 -17.9785 2.00000 39 -17.9331 2.00000 40 -17.7558 2.00000 41 -17.2837 2.00000 42 -17.1325 2.00000 43 -17.1167 2.00000 44 -16.9791 2.00000 45 -16.9080 2.00000 46 -16.8497 2.00000 47 -16.7640 2.00000 48 -16.6898 2.00000 49 -16.5923 2.00000 50 -16.4125 2.00000 51 -16.0239 2.00000 52 -15.9575 2.00000 53 -15.8622 2.00000 54 -15.7566 2.00000 55 -15.6247 2.00000 56 -15.3664 2.00000 57 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2.00000 156 -7.6716 2.00000 157 -7.6268 2.00000 158 -7.5764 2.00000 159 -7.5296 2.00000 160 -7.4254 2.00000 161 -7.3921 2.00000 162 -7.3456 2.00000 163 -7.2985 2.00000 164 -7.2165 2.00000 165 -7.1966 2.00000 166 -7.1596 2.00000 167 -7.1434 2.00000 168 -7.1222 2.00000 169 -7.1168 2.00000 170 -7.0996 2.00000 171 -7.0563 2.00000 172 -7.0341 2.00000 173 -7.0225 2.00000 174 -7.0044 2.00000 175 -6.9640 2.00000 176 -6.9366 2.00000 177 -6.9135 2.00000 178 -6.8904 2.00000 179 -6.8555 2.00000 180 -6.8227 2.00000 181 -6.8142 2.00000 182 -6.7974 2.00000 183 -6.7494 2.00000 184 -6.7417 2.00000 185 -6.6907 2.00000 186 -6.6874 2.00000 187 -6.6626 2.00000 188 -6.6385 2.00000 189 -6.5907 2.00000 190 -6.5709 2.00000 191 -6.5242 2.00000 192 -6.4790 2.00000 193 -6.4599 2.00000 194 -6.4399 2.00000 195 -6.3991 2.00000 196 -6.3829 2.00000 197 -6.3779 2.00000 198 -6.3557 2.00000 199 -6.3367 2.00000 200 -6.2954 2.00000 201 -6.2696 2.00000 202 -6.2258 2.00000 203 -6.1960 2.00000 204 -6.1816 2.00000 205 -6.1462 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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 -3787.66174 174.30801 -2978.35758 -178.42331 2252.00412 1132.19945 Hartree 6035.95702 9710.42405 6520.97119 -304.90297 1149.10719 218.17037 E(xc) -2772.49141 -2774.09170 -2772.04362 1.00110 5.77397 4.90094 Local -10881.51192-18604.05497-12231.24426 510.21368 -3330.32393 -1270.59919 n-local -1259.77151 -1258.55041 -1257.72867 -8.23248 0.11857 -5.20320 augment 137.12390 139.36342 140.82337 -0.35749 2.28648 0.23841 Kinetic 11612.07379 11699.45855 11662.24081 -16.94213 -80.45780 -75.39946 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.4674887 -17.3286601 -19.5243823 2.3564097 -1.4914022 4.3073177 in kB -13.3485716 -11.3014774 -12.7334925 1.5368130 -0.9726689 2.8091643 external PRESSURE = -12.4611805 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.501E+02 -.120E+02 -.773E+02 0.536E+02 0.131E+02 0.795E+02 -.353E+01 -.116E+01 -.226E+01 0.513E-03 0.174E-02 -.531E-03 -.571E+02 0.716E+02 -.957E+02 0.576E+02 -.723E+02 0.962E+02 -.519E+00 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.2421196E-03 (-0.1286303E-01) number of electron 692.0000090 magnetization augmentation part 29.5066219 magnetization free energy = -0.142863816204E+04 energy without entropy= -0.142868725606E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 2) --------------------------------------- eigenvalue-minimisations : 996 total energy-change (2. order) :-0.2284554E-03 (-0.2808844E-03) number of electron 692.0000090 magnetization augmentation part 29.5064030 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9412 0.9412 free energy = -0.142863839049E+04 energy without entropy= -0.142868746142E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 3) --------------------------------------- eigenvalue-minimisations : 1060 total energy-change (2. order) : 0.1518123E-04 (-0.6663358E-05) number of electron 692.0000090 magnetization augmentation part 29.5065196 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4780 0.9869 1.9692 free energy = -0.142863837531E+04 energy without entropy= -0.142868747229E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 4) 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12.21362 -0.007632 -0.001873 0.008645 10.57187 1.49498 12.61065 -0.007811 0.003677 -0.005500 10.20360 1.94334 0.40761 0.001036 0.005127 0.000473 11.17325 2.41104 1.29613 0.000915 0.000688 0.003499 12.51954 2.37459 0.92441 0.004328 0.000959 -0.007056 12.89516 1.90233 13.14004 -0.004030 -0.000008 -0.009727 9.77643 3.40877 3.05705 -0.003605 0.007954 -0.001217 8.82764 4.05770 2.25884 -0.002372 0.001344 0.001820 7.76419 4.74234 2.85542 -0.004884 -0.001651 -0.002659 7.63632 4.78326 4.24259 0.021665 -0.006473 -0.009027 8.58139 4.11781 5.03707 -0.001183 -0.004633 0.003269 9.63928 3.43059 4.45383 -0.003521 0.004966 -0.007989 5.40365 5.41236 5.41299 -0.002780 -0.003500 -0.006299 5.12859 6.55572 6.35901 0.002774 -0.008503 -0.009720 6.23832 7.40966 6.34631 -0.001618 0.008593 0.007232 7.18369 6.91681 5.32053 -0.002186 -0.002920 0.003861 6.38290 8.49436 7.20898 0.008479 -0.006636 -0.020093 5.31245 8.70645 8.06611 -0.008920 -0.003051 0.003344 4.15920 7.92017 8.03027 -0.011100 0.001153 -0.005069 4.03531 6.81215 7.18797 -0.000835 0.000922 0.004692 3.15523 8.54876 8.93717 -0.007424 0.013018 0.003149 5.11208 9.81113 9.03444 -0.010144 0.010666 0.013034 3.05050 10.84595 10.00473 -0.009979 -0.002882 -0.004324 1.68639 11.00357 9.73540 -0.009718 0.004445 -0.001796 1.02026 12.17619 10.08470 -0.005158 0.005647 -0.000965 1.72553 13.25689 10.62267 0.008559 -0.007747 0.004041 3.05553 13.05663 11.00909 0.005221 -0.007638 0.000785 3.70997 11.85703 10.72650 0.004164 -0.013583 -0.006128 1.49729 3.64686 10.03671 0.001826 -0.010256 -0.009869 0.09417 3.07536 10.19522 0.003966 0.013410 -0.003744 12.56713 3.60884 9.21017 0.001894 -0.000872 0.001520 12.96256 4.33034 8.13499 -0.002933 0.004600 -0.004133 0.90082 4.55165 7.85310 -0.004281 -0.012369 0.004639 1.85926 4.19661 8.73864 0.002280 -0.003960 0.011008 11.07981 5.90774 7.93437 0.000596 -0.000611 0.003918 10.87272 7.03709 7.02137 -0.008967 0.015548 -0.000226 11.51458 6.75298 5.80721 0.005271 -0.008157 -0.004175 12.29818 5.50437 5.99039 -0.002795 0.000347 -0.009414 11.38831 7.58078 4.69355 0.001551 -0.005457 0.000305 10.63175 8.72836 4.91011 0.000919 -0.008468 -0.002306 10.10932 9.05854 6.16257 -0.001372 -0.000957 0.005960 10.18887 8.22027 7.26305 -0.009154 -0.003047 0.009719 9.33146 10.30705 6.03881 0.001155 0.011194 0.003763 10.09979 9.71420 3.93189 -0.003312 0.000874 0.007488 8.61773 11.74507 4.15629 -0.007789 -0.002204 0.005434 7.82345 11.63622 3.01062 -0.000596 0.002434 -0.004725 7.03590 12.71113 2.59624 0.001860 0.005669 -0.000924 7.04497 0.36131 3.34117 0.015792 -0.008546 0.003372 7.88335 0.48370 4.45486 0.007376 -0.005169 -0.001858 8.66940 12.95700 4.85773 0.011456 -0.005168 0.016950 5.59695 1.72599 1.94860 0.007774 -0.000454 0.010215 4.41414 2.46132 2.06334 -0.012389 0.009013 0.012014 3.76587 2.87753 0.90357 0.004143 -0.006195 -0.006190 4.27880 2.55433 13.11438 -0.005117 0.007790 -0.009651 5.45785 1.81484 13.02435 -0.003380 -0.004614 -0.000686 6.13651 1.40676 0.70100 0.009329 -0.010799 -0.001053 12.07166 6.90662 10.96007 0.001275 0.003042 0.000365 3.39085 8.54466 1.84981 0.011264 0.014072 0.025402 6.18446 2.16173 8.84953 0.003666 -0.005197 -0.005764 8.41322 7.47547 12.34131 0.008349 0.007397 -0.006763 13.38716 13.07813 4.39103 -0.002141 -0.002085 -0.003428 12.28014 1.06077 10.89776 -0.010861 0.008193 0.002619 6.71531 5.66362 4.90356 0.001439 -0.001134 -0.002645 3.75442 9.71989 9.46987 -0.009174 0.003075 0.002170 12.04387 5.07029 7.33645 0.004578 -0.000601 0.007266 9.30767 10.62315 4.67643 0.008037 -0.004167 -0.005095 3.79729 11.17547 6.71872 -0.017678 -0.011720 0.000706 12.19839 4.89049 12.11789 0.000379 0.003221 -0.002342 12.53104 9.01121 10.08125 0.001982 -0.012228 0.008561 3.09380 6.29736 2.46568 -0.001120 0.005794 0.001989 3.31920 10.53746 0.60672 -0.002178 0.003754 -0.001478 12.25079 11.52306 12.64161 0.005171 -0.003476 -0.005254 7.76131 1.06470 10.20226 0.005636 -0.001839 0.015285 4.80340 3.83631 7.97543 0.011515 0.007303 0.007364 9.76620 5.77973 13.27346 -0.005968 0.001159 -0.001379 6.50894 8.45272 11.35857 -0.009574 0.000454 -0.009322 10.92309 2.79199 2.60730 -0.005242 -0.001875 -0.004021 11.94530 11.34869 5.04715 -0.003210 -0.001719 0.000957 1.50644 1.26395 4.57268 -0.004509 -0.002713 0.005949 10.35480 13.37070 10.31579 -0.009905 0.004074 0.002172 2.26885 3.70602 11.00062 0.001466 -0.001534 -0.006870 1.22977 1.01024 10.82783 -0.006664 0.018688 0.000467 4.70356 4.46429 5.12407 -0.000606 0.007372 0.003205 8.18133 7.47265 4.88158 -0.014232 -0.002901 0.007066 2.01657 8.14827 9.15059 0.009476 0.002263 0.000324 5.92240 10.65432 9.37115 0.013931 0.001758 -0.004290 6.22571 1.43845 3.14718 -0.010589 0.018074 0.003191 10.52885 5.69956 9.01411 -0.004968 0.001212 0.001803 13.04357 4.93958 5.20959 0.002238 -0.003391 -0.008965 8.77503 10.92506 6.94328 0.003123 -0.009066 0.004082 10.24429 9.73600 2.72446 -0.000590 -0.001826 0.004646 1.35068 9.94737 11.91711 0.002565 -0.001191 -0.000675 1.05401 5.30511 0.48351 -0.001664 0.005250 0.003279 5.22881 10.41443 2.41233 0.004856 0.001658 -0.007110 5.39785 11.68739 4.53824 -0.011508 -0.010125 -0.000940 2.22498 9.29262 6.20554 0.009811 0.008205 -0.013809 2.07133 8.00698 4.08175 -0.009304 0.000013 0.001415 6.50767 11.64664 6.71337 0.001209 0.009925 0.011022 7.52399 0.09940 7.73390 0.014120 0.001370 0.000707 3.61035 1.73436 8.50598 -0.003675 0.000527 -0.002883 2.58628 13.22819 7.48993 0.015909 0.004990 0.005503 5.38572 6.21559 9.66623 0.008657 0.005143 0.003669 8.93648 3.32574 11.86935 -0.007956 0.002561 -0.000081 10.28643 7.73404 0.76661 -0.001701 0.002020 0.008434 12.02312 9.47939 0.85221 -0.011661 -0.000125 -0.006109 10.15289 11.52568 11.03107 0.005095 -0.010270 -0.000041 8.42203 9.77266 10.91128 -0.000456 -0.005167 -0.006727 1.24235 11.89005 0.10276 0.000417 0.001319 0.000987 1.80811 12.58978 2.41912 0.008808 -0.003103 0.001373 11.07664 13.13471 3.24495 -0.004922 0.003945 0.000551 10.51220 12.33735 0.97554 0.004770 0.003026 -0.000863 1.47100 1.83960 7.60037 0.000786 -0.000157 -0.000142 10.92507 12.28566 7.70509 -0.001257 0.002689 0.003386 9.80634 1.12110 11.93322 -0.006656 -0.000204 -0.000698 9.15486 1.90611 0.70105 -0.003229 -0.001040 -0.004016 13.27771 2.69449 1.64130 -0.005947 -0.002893 -0.000898 0.48315 1.86366 12.88734 0.001526 -0.001329 -0.000050 8.95494 4.09606 1.17993 -0.002951 -0.000678 0.008213 7.04742 5.28071 2.23343 0.000744 -0.002205 -0.004445 8.49488 4.16330 6.12518 -0.001292 0.001027 -0.000845 10.38989 2.92531 5.06416 -0.009381 0.004072 -0.005709 7.25705 9.14552 7.21424 -0.011717 -0.000930 0.004972 3.14035 6.19401 7.17416 -0.004245 -0.004249 -0.003555 1.10822 10.20373 9.27995 -0.002864 -0.009568 -0.001546 13.42166 12.20303 9.92313 0.006716 -0.010807 -0.000815 3.58833 0.31987 11.52270 -0.008904 -0.007490 -0.006068 4.75004 11.73665 11.01705 -0.001069 0.003065 0.002811 13.23686 3.38055 11.20507 0.006791 -0.011045 -0.005682 11.51020 3.44456 9.41666 0.003387 -0.001102 0.003747 1.17253 5.03416 6.91419 -0.002326 0.001944 -0.010297 2.91232 4.40716 8.55594 -0.000204 -0.001830 -0.006227 11.81817 7.33135 3.72278 0.001856 -0.002489 0.003951 9.73689 8.46413 8.22547 0.010008 -0.004318 -0.012660 7.79694 10.69738 2.45832 -0.001309 -0.005915 -0.001482 6.38140 12.59913 1.73302 0.003863 -0.005205 0.002603 7.87368 1.42210 5.00573 0.005813 -0.001367 0.005725 9.29805 13.04888 5.74129 0.000046 -0.000263 -0.001509 4.03440 2.71098 3.05528 0.009333 0.003506 0.000976 2.85130 3.46612 0.98766 -0.008771 0.009306 0.008690 5.86782 1.53585 12.05378 -0.002445 -0.002884 -0.011849 7.06938 0.85071 0.61672 -0.002171 0.002653 -0.004245 11.28840 6.65097 10.35036 -0.004976 -0.004049 -0.005877 3.75588 2.88296 12.21790 -0.004513 -0.005983 0.009851 ----------------------------------------------------------------------------------- total drift: -0.018324 -0.017307 0.028920 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6383747509 eV energy without entropy= -1428.6874293970 energy(sigma->0) = -1428.65472630 d Force = 0.4462865E-03[ 0.304E-03, 0.589E-03] d Energy = 0.4558234E-03-0.954E-05 d Force =-0.1901820E+01[-0.190E+01,-0.190E+01] d Ewald =-0.1901820E+01 0.663E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000456 1 .order -0.000446 -0.000589 -0.000304 (g-gl).g = 0.232E-02 g.g = 0.234E-02 gl.gl = 0.271E-02 g(Force) = 0.234E-02 g(Stress)= 0.000E+00 ortho = 0.178E-03 gamma = 0.85795 trial = 0.23657 opt step = 0.48892 (harmonic = 0.48892) maximal distance =0.00218624 next E = -1428.638527 (d E = -0.00061) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.2116845E-05 (-0.1469341E-01) number of electron 692.0000090 magnetization augmentation part 29.5074070 magnetization free energy = -0.142863837743E+04 energy without entropy= -0.142868746986E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 2) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) :-0.2621555E-03 (-0.3213528E-03) number of electron 692.0000091 magnetization augmentation part 29.5071104 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9580 0.9580 free energy = -0.142863863958E+04 energy without entropy= -0.142868767839E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 3) --------------------------------------- eigenvalue-minimisations : 1060 total energy-change (2. order) : 0.1534011E-04 (-0.7669373E-05) number of electron 692.0000091 magnetization augmentation part 29.5072300 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4781 0.9689 1.9873 free energy = -0.142863862424E+04 energy without entropy= -0.142868770492E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 4) --------------------------------------- eigenvalue-minimisations : 868 total energy-change (2. order) :-0.1109715E-05 (-0.3742684E-05) number of electron 692.0000091 magnetization augmentation part 29.5072300 magnetization free energy = -0.142863862535E+04 energy without entropy= -0.142868764999E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2428 3 -55.2612 4 -57.1737 5 -55.1079 6 -55.3116 7 -55.3272 8 -55.2110 9 -57.2500 10 -57.2698 11 -55.3610 12 -54.4444 13 -54.3250 14 -55.8755 15 -54.3776 16 -54.4956 17 -55.6851 18 -54.2624 19 -54.3647 20 -55.4106 21 -54.4177 22 -54.2570 23 -57.4349 24 -55.5444 25 -55.5399 26 -57.4755 27 -55.4424 28 -55.5494 29 -55.5168 30 -55.3651 31 -57.4143 32 -57.4559 33 -55.3331 34 -54.1353 35 -54.0879 36 -55.4459 37 -53.8940 38 -54.1555 39 -55.5887 40 -54.1549 41 -54.3224 42 -55.2707 43 -54.2825 44 -54.1427 45 -57.3196 46 -55.3476 47 -55.4284 48 -57.3133 49 -55.2958 50 -55.4966 51 -55.2714 52 -55.2179 53 -56.9587 54 -57.5069 55 -55.3873 56 -54.2182 57 -54.3071 58 -55.7172 59 -54.1932 60 -54.2901 61 -55.9952 62 -54.4021 63 -54.5741 64 -55.4184 65 -54.6786 66 -54.5221 67 -57.2327 68 -55.4082 69 -55.4057 70 -57.2943 71 -55.2457 72 -55.3497 73 -55.3980 74 -55.3266 75 -57.3348 76 -57.1822 77 -55.3247 78 -54.1868 79 -54.2385 80 -55.7642 81 -54.1506 82 -54.2011 83 -56.4645 84 -55.0507 85 -55.0475 86 -56.0599 87 -55.1915 88 -54.6308 89 -57.8840 90 -55.6145 91 -55.6190 92 -57.7276 93 -55.4256 94 -55.4541 95 -55.4369 96 -55.4160 97 -57.3592 98 -57.3076 99 -55.4596 100 -54.5570 101 -54.4435 102 -55.8766 103 -54.3260 104 -54.5342 105 -55.4743 106 -53.8043 107 -53.8653 108 -53.6661 109 -53.9926 110 -54.0607 111 -70.2765 112 -70.6285 113 -70.9187 114 -70.8829 115 -70.6999 116 -70.5757 117 -70.6077 118 -70.7018 119 -71.1980 120 -70.8071 121 -77.2650 122 -75.8427 123 -75.8194 124 -75.9493 125 -76.0062 126 -76.8739 127 -76.1078 128 -76.1967 129 -76.1524 130 -76.1597 131 -77.3106 132 -76.0971 133 -75.9483 134 -75.5410 135 -75.7666 136 -77.1927 137 -75.8620 138 -76.0260 139 -76.0159 140 -75.8903 141 -77.1442 142 -76.7016 143 -76.4501 144 -76.0701 145 -75.9990 146 -37.9684 147 -38.1186 148 -37.6301 149 -37.6361 150 -37.7555 151 -37.7743 152 -37.4762 153 -37.5182 154 -37.7542 155 -37.6545 156 -38.4126 157 -38.2213 158 -37.2969 159 -37.4192 160 -36.9652 161 -37.2920 162 -37.3450 163 -37.4329 164 -37.5857 165 -37.4525 166 -38.2980 167 -38.1329 168 -37.2532 169 -37.7277 170 -37.4183 171 -37.4457 172 -37.6332 173 -37.7311 174 -38.0371 175 -37.8703 176 -38.1814 177 -38.2768 178 -37.2843 179 -37.6892 180 -37.3813 181 -37.2109 182 -37.8859 183 -38.1205 184 -38.1976 185 -37.7470 186 -38.3341 187 -38.3652 188 -37.7178 189 -37.7590 190 -37.6127 191 -37.8228 192 -36.9007 193 -37.0615 194 -37.3506 195 -37.5874 196 -39.8545 197 -36.8222 E-fermi : -0.4051 XC(G=0): -7.3473 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9923 2.00000 2 -22.6648 2.00000 3 -22.6619 2.00000 4 -22.6316 2.00000 5 -22.6167 2.00000 6 -22.5797 2.00000 7 -22.5702 2.00000 8 -22.5383 2.00000 9 -22.4694 2.00000 10 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12.04388 5.07015 7.33628 0.000737 0.000437 0.017170 9.30772 10.62290 4.67706 0.007725 -0.001795 -0.030302 3.79767 11.17574 6.71884 -0.017143 -0.006477 0.009358 12.19890 4.89019 12.11865 0.002348 0.008023 -0.004547 12.53104 9.01070 10.08136 0.001822 -0.011402 0.007587 3.09352 6.29796 2.46681 -0.001368 0.005982 -0.000552 3.31919 10.53753 0.60693 -0.000017 0.012609 -0.003228 12.25106 11.52322 12.64162 -0.001943 -0.011627 -0.014810 7.76094 1.06493 10.20300 0.009867 -0.010730 0.017182 4.80380 3.83645 7.97517 0.015532 0.004694 0.010833 9.76659 5.78014 13.27357 -0.015743 0.003211 -0.008922 6.50969 8.45273 11.35736 -0.012479 0.003275 -0.009501 10.92276 2.79227 2.60697 -0.002997 -0.003502 -0.005080 11.94501 11.34883 5.04697 -0.005170 -0.006861 -0.000559 1.50652 1.26368 4.57261 -0.005416 -0.003711 0.004772 10.35471 13.37089 10.31576 -0.021698 -0.001611 0.003991 2.26941 3.70525 10.99962 0.012874 -0.001907 0.006667 1.22913 1.01026 10.82770 0.005837 0.008318 0.003623 4.70336 4.46434 5.12403 0.003502 0.012549 0.003872 8.18145 7.47239 4.88180 -0.018667 -0.003360 0.009875 2.01581 8.14834 9.15051 0.025774 0.006178 -0.003422 5.92165 10.65451 9.37056 0.022444 0.009547 -0.000947 6.22668 1.43862 3.14719 -0.015226 0.021022 -0.002889 10.52886 5.69929 9.01439 -0.001622 0.003550 -0.005349 13.04311 4.93958 5.20946 0.004152 -0.004357 -0.012131 8.77500 10.92459 6.94365 0.007473 -0.013323 -0.004159 10.24431 9.73565 2.72468 -0.001085 0.000259 -0.003216 1.35082 9.94698 11.91704 0.002696 0.005519 -0.003475 1.05429 5.30534 0.48425 -0.003441 -0.001382 0.005161 5.22879 10.41479 2.41252 0.005565 0.001122 -0.008528 5.39818 11.68775 4.53829 -0.009891 -0.008752 -0.001795 2.22499 9.29364 6.20568 0.009342 0.007405 -0.014184 2.07092 8.00807 4.08198 -0.010816 -0.002189 0.000679 6.50793 11.64690 6.71370 0.001294 0.009197 0.010635 7.52410 0.09926 7.73429 0.017419 0.002530 0.001637 3.61040 1.73423 8.50623 -0.006714 0.003968 -0.001602 2.58671 13.22863 7.48975 0.013417 0.002559 0.004601 5.38643 6.21577 9.66545 0.010766 0.004385 0.006068 8.93662 3.32589 11.86984 -0.011163 0.004503 -0.001340 10.28615 7.73460 0.76670 -0.001666 -0.001658 0.011406 12.02286 9.47951 0.85224 -0.008308 0.000591 -0.003057 10.15378 11.52522 11.03034 0.004630 -0.008777 -0.001224 8.42296 9.77258 10.91061 -0.005244 -0.006124 -0.010493 1.24228 11.88973 0.10267 0.000177 0.001549 0.001750 1.80799 12.58912 2.41912 0.005883 -0.002696 0.000998 11.07656 13.13463 3.24477 -0.003301 0.003366 -0.001640 10.51212 12.33739 0.97540 0.004596 0.002942 -0.001653 1.47085 1.83952 7.60021 0.000960 -0.000487 0.000502 10.92489 12.28566 7.70495 -0.002639 0.002086 0.003555 9.80621 1.12110 11.93298 -0.007770 -0.000034 -0.001505 9.15451 1.90639 0.70049 -0.004694 -0.001091 -0.002869 13.27734 2.69449 1.64106 -0.004891 -0.002771 0.000022 0.48283 1.86348 12.88735 0.003299 -0.001481 -0.001171 8.95450 4.09638 1.17980 -0.002363 -0.000812 0.006006 7.04700 5.28070 2.23337 -0.000200 -0.001254 -0.004924 8.49476 4.16325 6.12486 -0.001558 0.001252 0.001357 10.38970 2.92554 5.06382 -0.007447 0.002680 -0.004515 7.25654 9.14541 7.21410 -0.006973 0.002994 0.005085 3.14011 6.19405 7.17399 -0.010557 -0.009203 -0.003837 1.10789 10.20416 9.27959 -0.007142 -0.018630 -0.005546 13.42138 12.20297 9.92295 0.003095 -0.010200 -0.001367 3.58804 0.31987 11.52222 -0.007103 -0.004440 -0.003788 4.74955 11.73713 11.01687 0.001067 -0.000062 0.001946 13.23749 3.38037 11.20475 0.003403 -0.006656 0.005279 11.51026 3.44446 9.41694 0.008189 0.000112 0.001874 1.17232 5.03401 6.91390 -0.000919 0.005560 -0.017745 2.91252 4.40669 8.55500 -0.004538 -0.002897 -0.005764 11.81834 7.33121 3.72285 -0.001878 -0.000428 0.012270 9.73716 8.46390 8.22590 0.011367 -0.005201 -0.015923 7.79666 10.69743 2.45867 -0.001173 -0.011979 -0.004931 6.38184 12.59904 1.73341 -0.000294 -0.004396 -0.001978 7.87402 1.42190 5.00575 0.005214 0.005350 0.009086 9.29795 13.04887 5.74148 0.002242 -0.000735 0.001191 4.03538 2.71105 3.05583 0.007873 0.005022 0.004020 2.85165 3.46593 0.98858 -0.011542 0.011463 0.008033 5.86701 1.53510 12.05403 -0.000439 -0.003623 -0.016638 7.06941 0.85016 0.61658 -0.004915 0.004475 -0.003911 11.28895 6.65049 10.35075 -0.006347 -0.005822 -0.006178 3.75564 2.88280 12.21863 -0.005887 -0.006049 0.008456 ----------------------------------------------------------------------------------- total drift: -0.012360 -0.016988 0.037165 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6386253534 eV energy without entropy= -1428.6876499884 energy(sigma->0) = -1428.65496690 d Force = 0.2008929E-03[ 0.777E-04, 0.324E-03] d Energy = 0.2506025E-03-0.497E-04 d Force =-0.2028800E+01[-0.203E+01,-0.203E+01] d Ewald =-0.2028801E+01 0.976E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.2976047E-03 (-0.7759851E-02) number of electron 692.0000091 magnetization augmentation part 29.5078451 magnetization free energy = -0.142863892185E+04 energy without entropy= -0.142868795111E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 2) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) :-0.1441332E-03 (-0.1800260E-03) number of electron 692.0000091 magnetization augmentation part 29.5077986 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9047 0.9047 free energy = -0.142863906598E+04 energy without entropy= -0.142868811063E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 3) --------------------------------------- eigenvalue-minimisations : 988 total energy-change (2. order) : 0.1010873E-04 (-0.5064378E-05) number of electron 692.0000091 magnetization augmentation part 29.5077921 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4499 0.9715 1.9283 free energy = -0.142863905587E+04 energy without entropy= -0.142868807244E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 4) --------------------------------------- eigenvalue-minimisations : 724 total energy-change (2. order) : 0.1260240E-05 (-0.2543295E-05) number of electron 692.0000091 magnetization augmentation part 29.5077921 magnetization free energy = -0.142863905461E+04 energy without entropy= -0.142868807698E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1527 2 -55.2424 3 -55.2607 4 -57.1725 5 -55.1079 6 -55.3115 7 -55.3270 8 -55.2106 9 -57.2501 10 -57.2697 11 -55.3599 12 -54.4436 13 -54.3243 14 -55.8754 15 -54.3760 16 -54.4947 17 -55.6857 18 -54.2632 19 -54.3655 20 -55.4113 21 -54.4184 22 -54.2574 23 -57.4346 24 -55.5443 25 -55.5393 26 -57.4756 27 -55.4418 28 -55.5490 29 -55.5162 30 -55.3645 31 -57.4141 32 -57.4558 33 -55.3320 34 -54.1350 35 -54.0867 36 -55.4444 37 -53.8931 38 -54.1549 39 -55.5878 40 -54.1543 41 -54.3219 42 -55.2698 43 -54.2820 44 -54.1421 45 -57.3192 46 -55.3477 47 -55.4283 48 -57.3132 49 -55.2962 50 -55.4969 51 -55.2717 52 -55.2181 53 -56.9583 54 -57.5072 55 -55.3865 56 -54.2174 57 -54.3066 58 -55.7166 59 -54.1926 60 -54.2897 61 -55.9948 62 -54.4018 63 -54.5741 64 -55.4182 65 -54.6782 66 -54.5218 67 -57.2318 68 -55.4075 69 -55.4050 70 -57.2932 71 -55.2455 72 -55.3495 73 -55.3974 74 -55.3267 75 -57.3357 76 -57.1824 77 -55.3259 78 -54.1883 79 -54.2395 80 -55.7648 81 -54.1517 82 -54.2018 83 -56.4637 84 -55.0516 85 -55.0471 86 -56.0594 87 -55.1925 88 -54.6316 89 -57.8839 90 -55.6146 91 -55.6191 92 -57.7282 93 -55.4255 94 -55.4540 95 -55.4368 96 -55.4154 97 -57.3606 98 -57.3063 99 -55.4608 100 -54.5579 101 -54.4446 102 -55.8779 103 -54.3278 104 -54.5347 105 -55.4755 106 -53.8044 107 -53.8656 108 -53.6662 109 -53.9928 110 -54.0609 111 -70.2743 112 -70.6279 113 -70.9190 114 -70.8820 115 -70.6993 116 -70.5758 117 -70.6057 118 -70.7025 119 -71.1975 120 -70.8070 121 -77.2660 122 -75.8456 123 -75.8190 124 -75.9509 125 -76.0054 126 -76.8721 127 -76.1054 128 -76.1978 129 -76.1542 130 -76.1594 131 -77.3097 132 -76.0962 133 -75.9491 134 -75.5384 135 -75.7638 136 -77.1926 137 -75.8627 138 -76.0265 139 -76.0195 140 -75.8881 141 -77.1456 142 -76.7025 143 -76.4502 144 -76.0739 145 -75.9963 146 -37.9667 147 -38.1184 148 -37.6297 149 -37.6381 150 -37.7584 151 -37.7728 152 -37.4773 153 -37.5170 154 -37.7552 155 -37.6565 156 -38.4138 157 -38.2232 158 -37.2964 159 -37.4206 160 -36.9669 161 -37.2910 162 -37.3436 163 -37.4325 164 -37.5863 165 -37.4516 166 -38.2990 167 -38.1320 168 -37.2530 169 -37.7267 170 -37.4185 171 -37.4454 172 -37.6336 173 -37.7323 174 -38.0381 175 -37.8705 176 -38.1831 177 -38.2755 178 -37.2846 179 -37.6908 180 -37.3835 181 -37.2121 182 -37.8871 183 -38.1201 184 -38.1949 185 -37.7475 186 -38.3355 187 -38.3699 188 -37.7173 189 -37.7594 190 -37.6126 191 -37.8256 192 -36.9025 193 -37.0591 194 -37.3485 195 -37.5897 196 -39.8527 197 -36.8248 E-fermi : -0.4048 XC(G=0): -7.3473 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9928 2.00000 2 -22.6662 2.00000 3 -22.6620 2.00000 4 -22.6313 2.00000 5 -22.6164 2.00000 6 -22.5812 2.00000 7 -22.5711 2.00000 8 -22.5389 2.00000 9 -22.4698 2.00000 10 -22.4468 2.00000 11 -22.4034 2.00000 12 -22.4008 2.00000 13 -22.3526 2.00000 14 -22.2953 2.00000 15 -22.2272 2.00000 16 -22.1068 2.00000 17 -22.0924 2.00000 18 -21.9845 2.00000 19 -21.9352 2.00000 20 -21.8988 2.00000 21 -21.8851 2.00000 22 -21.8687 2.00000 23 -21.7984 2.00000 24 -21.7428 2.00000 25 -21.4976 2.00000 26 -20.2750 2.00000 27 -19.9576 2.00000 28 -19.8908 2.00000 29 -19.8758 2.00000 30 -19.7746 2.00000 31 -19.7349 2.00000 32 -19.7348 2.00000 33 -19.6932 2.00000 34 -19.6474 2.00000 35 -19.3861 2.00000 36 -18.1644 2.00000 37 -18.1067 2.00000 38 -17.9779 2.00000 39 -17.9335 2.00000 40 -17.7551 2.00000 41 -17.2841 2.00000 42 -17.1340 2.00000 43 -17.1183 2.00000 44 -16.9803 2.00000 45 -16.9078 2.00000 46 -16.8487 2.00000 47 -16.7673 2.00000 48 -16.6913 2.00000 49 -16.5942 2.00000 50 -16.4117 2.00000 51 -16.0242 2.00000 52 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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 -3788.85855 176.94141 -2974.75702 -175.73747 2250.82101 1134.03761 Hartree 6035.98749 9713.35254 6522.85289 -303.10010 1148.28825 218.76414 E(xc) -2772.56284 -2774.16141 -2772.09868 1.00445 5.77109 4.90630 Local -10880.41179-18609.65357-12236.39316 505.79988 -3328.33791 -1272.79730 n-local -1259.85678 -1258.65967 -1257.83478 -8.24153 0.12527 -5.21438 augment 137.12117 139.36624 140.81770 -0.35748 2.28676 0.23402 Kinetic 11612.55228 11700.11897 11662.30213 -16.99040 -80.35349 -75.47974 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.2146249 -16.8810957 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=-0.1106515E+01[-0.111E+01,-0.111E+01] d Ewald =-0.1106515E+01-0.158E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000429 1 .order -0.000403 -0.000567 -0.000239 (g-gl).g = 0.131E-02 g.g = 0.180E-02 gl.gl = 0.234E-02 g(Force) = 0.180E-02 g(Stress)= 0.000E+00 ortho = 0.308E-03 gamma = 0.55988 trial = 0.28704 opt step = 0.49625 (harmonic = 0.49625) maximal distance =0.00129581 next E = -1428.639116 (d E = -0.00049) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.2584526E-04 (-0.4117812E-02) number of electron 692.0000091 magnetization augmentation part 29.5082094 magnetization free energy = -0.142863908172E+04 energy without entropy= -0.142868805165E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 2) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) :-0.7709473E-04 (-0.9584025E-04) number of electron 692.0000091 magnetization augmentation part 29.5082034 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8984 0.8984 free energy = -0.142863915881E+04 energy without entropy= -0.142868816140E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 3) --------------------------------------- eigenvalue-minimisations : 796 total energy-change (2. order) : 0.5479422E-05 (-0.2540754E-05) number of electron 692.0000091 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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 -3788.94412 177.33662 -2974.25959 -175.31870 2250.61696 1134.24217 Hartree 6036.05889 9713.84523 6523.11940 -302.80998 1148.17893 218.85909 E(xc) -2772.57381 -2774.17225 -2772.10670 1.00513 5.77068 4.90703 Local -10880.38799-18610.55013-12237.10779 505.10793 -3328.03359 -1273.07972 n-local -1259.87024 -1258.67735 -1257.85410 -8.24226 0.13054 -5.21268 augment 137.11986 139.36717 140.81776 -0.35848 2.28726 0.23348 Kinetic 11612.62252 11700.24473 11662.32129 -17.00329 -80.35032 -75.48378 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.1605119 -16.7915991 -19.2553476 2.3803631 -1.3995390 4.4655858 in kB -13.1483662 -10.9512147 -12.5580323 1.5524351 -0.9127572 2.9123842 external PRESSURE = -12.2192044 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.503E+02 -.120E+02 -.772E+02 0.538E+02 0.132E+02 0.794E+02 -.353E+01 -.115E+01 -.226E+01 -.615E-03 0.106E-02 -.160E-02 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-0.001425 -0.003350 1.01946 12.17620 10.08436 -0.003571 0.009025 0.000917 1.72499 13.25652 10.62244 -0.003345 0.015359 0.006431 3.05498 13.05652 11.00864 -0.007446 -0.012389 -0.007895 3.70917 11.85691 10.72576 -0.001060 -0.003277 -0.000342 1.49794 3.64528 10.03491 0.021505 0.002085 0.015970 0.09481 3.07563 10.19473 -0.000432 -0.006882 -0.016355 12.56755 3.60862 9.21003 -0.006539 0.005882 0.001271 12.96273 4.33008 8.13460 -0.009580 -0.001296 -0.000118 0.90072 4.55080 7.85217 0.003879 -0.003854 -0.003294 1.85957 4.19548 8.73728 0.005934 -0.006640 -0.001873 11.07973 5.90747 7.93493 0.007033 0.000332 -0.009580 10.87261 7.03712 7.02182 0.001664 -0.008401 0.003187 11.51452 6.75253 5.80751 -0.006330 0.006072 0.000448 12.29757 5.50427 5.99015 0.007167 -0.012010 -0.000661 11.38850 7.58036 4.69397 -0.001246 -0.003649 0.000253 10.63180 8.72784 4.91066 -0.000912 -0.006173 0.005682 10.10939 9.05807 6.16326 0.000406 -0.002226 0.003017 10.18891 8.21990 7.26401 0.000361 0.002721 -0.019891 9.33144 10.30673 6.03956 0.024008 -0.020587 -0.021818 10.09984 9.71362 3.93267 -0.000036 0.002352 -0.017699 8.61784 11.74463 4.15698 -0.005459 -0.005484 -0.000173 7.82363 11.63608 3.01102 0.008155 -0.002679 0.009046 7.03668 12.71124 2.59684 0.000724 -0.001663 -0.008325 7.04640 0.36108 3.34148 -0.003872 0.020964 -0.000377 7.88422 0.48341 4.45520 0.011216 -0.002136 0.001940 8.66986 12.95665 4.85834 0.004182 -0.012430 0.005624 5.59819 1.72611 1.94908 -0.001511 0.005205 -0.004541 4.41518 2.46187 2.06457 0.015346 -0.010191 -0.008994 3.76654 2.87729 0.90477 -0.012299 0.006804 0.003004 4.27843 2.55398 13.11531 0.008472 -0.003355 0.007770 5.45714 1.81385 13.02488 -0.000462 -0.006744 -0.007152 6.13699 1.40585 0.70095 -0.016884 0.005185 0.012687 12.07281 6.90554 10.96059 -0.003988 -0.009132 -0.000883 3.39091 8.54577 1.85132 -0.005543 -0.008934 -0.018904 6.18478 2.16189 8.84990 0.002583 -0.011438 -0.006880 8.41435 7.47593 12.34003 0.004015 0.004794 -0.003267 13.38684 13.07796 4.39067 -0.001837 -0.004155 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0.015753 0.013462 -0.007442 2.27034 3.70436 10.99867 -0.007234 -0.007814 -0.022919 1.22856 1.01047 10.82765 0.013564 -0.008866 0.002828 4.70321 4.46469 5.12408 -0.017686 -0.015898 -0.006045 8.18112 7.47202 4.88227 0.009736 0.011846 -0.000162 2.01559 8.14856 9.15033 -0.025652 -0.007425 0.007265 5.92136 10.65495 9.36988 -0.010172 -0.014548 -0.010857 6.22739 1.43931 3.14714 0.007214 -0.002226 0.013393 10.52883 5.69907 9.01456 -0.005198 0.000270 0.004737 13.04271 4.93948 5.20902 -0.000397 -0.003481 -0.008433 8.77515 10.92375 6.94396 -0.016894 0.016854 0.029715 10.24430 9.73528 2.72486 -0.003729 -0.002573 0.028342 1.35103 9.94669 11.91687 0.002905 -0.002444 0.000956 1.05451 5.30556 0.48520 -0.003737 -0.000728 0.003960 5.22890 10.41521 2.41254 0.005380 0.000242 -0.009396 5.39830 11.68794 4.53831 0.003037 0.004605 -0.001540 2.22522 9.29493 6.20550 -0.007656 0.000368 0.003161 2.07022 8.00922 4.08224 -0.005947 0.001621 -0.000780 6.50824 11.64740 6.71431 0.002322 0.006963 0.008997 7.52463 0.09915 7.73476 0.001852 0.003684 0.001922 3.61029 1.73419 8.50647 -0.004699 0.003170 -0.002009 2.58750 13.22918 7.48967 0.003407 -0.001409 0.002921 5.38748 6.21607 9.66474 0.003990 0.010241 0.002087 8.93650 3.32616 11.87035 -0.002695 -0.002529 0.005051 10.28580 7.73517 0.76706 0.000284 0.001028 0.011326 12.02238 9.47966 0.85221 0.002905 0.003968 0.006102 10.15488 11.52451 11.02951 0.004433 0.002372 -0.009918 8.42387 9.77235 10.90963 -0.002110 -0.007323 -0.006808 1.24220 11.88942 0.10262 -0.001793 0.002536 0.006038 1.80801 12.58834 2.41913 0.002120 -0.002215 0.002437 11.07638 13.13462 3.24453 -0.004689 0.003475 0.001074 10.51214 12.33750 0.97521 0.004937 0.002776 -0.001800 1.47071 1.83943 7.60005 0.005180 0.001826 0.000156 10.92463 12.28570 7.70487 0.003755 0.007563 0.003426 9.80587 1.12110 11.93268 -0.010459 -0.000291 -0.003853 9.15401 1.90667 0.69981 -0.001606 -0.000036 -0.001506 13.27682 2.69442 1.64079 -0.000920 -0.001802 0.001699 0.48256 1.86325 12.88733 0.001209 -0.001723 -0.002859 8.95396 4.09671 1.17981 -0.001523 -0.001531 0.002313 7.04652 5.28065 2.23319 -0.002700 0.000335 -0.005532 8.49459 4.16323 6.12453 -0.002014 0.001105 0.004648 10.38932 2.92587 5.06334 -0.004314 0.000589 -0.003941 7.25581 9.14537 7.21407 0.001340 0.007830 0.003534 3.13958 6.19387 7.17371 -0.004981 -0.006096 -0.003688 1.10736 10.20418 9.27905 -0.006295 -0.012394 -0.002108 13.42115 12.20265 9.92272 -0.003534 -0.006176 -0.001270 3.58756 0.31976 11.52160 -0.001418 0.001436 0.001153 4.74904 11.73766 11.01673 0.005609 -0.005215 0.000764 13.23826 3.38001 11.20452 0.003962 -0.003742 0.006728 11.51053 3.44435 9.41729 0.010612 0.000864 0.000918 1.17207 5.03398 6.91316 -0.003740 -0.003077 -0.001978 2.91263 4.40610 8.55382 -0.004748 -0.004019 -0.003231 11.81849 7.33104 3.72322 0.001423 -0.002427 0.004212 9.73772 8.46352 8.22599 -0.001130 0.001680 0.008571 7.79633 10.69719 2.45894 0.000208 -0.007208 -0.002286 6.38233 12.59884 1.73379 -0.000804 -0.002142 -0.002167 7.87452 1.42181 5.00598 0.006324 0.000048 0.006553 9.29789 13.04884 5.74172 0.010522 -0.001661 0.011375 4.03664 2.71125 3.05654 0.002185 0.009018 0.011961 2.85177 3.46601 0.98979 -0.001482 0.004959 0.004862 5.86611 1.53419 12.05392 -0.003350 -0.001502 -0.008681 7.06932 0.84967 0.61633 0.007246 -0.003185 -0.005970 11.28939 6.64982 10.35103 -0.002724 -0.003058 -0.004029 3.75522 2.88247 12.21964 -0.013124 -0.001384 -0.005954 ----------------------------------------------------------------------------------- total drift: -0.024794 -0.021745 0.012893 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6391533335 eV energy without entropy= -1428.6881208617 energy(sigma->0) = -1428.65547584 d Force = 0.9466869E-04[ 0.150E-04, 0.174E-03] d Energy = 0.9872081E-04-0.405E-05 d Force =-0.8070598E+00[-0.807E+00,-0.807E+00] d Ewald =-0.8070603E+00 0.428E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.2131759E-03 (-0.4929610E-02) number of electron 692.0000092 magnetization augmentation part 29.5080251 magnetization free energy = -0.142863937199E+04 energy without entropy= -0.142868831105E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 2) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) :-0.7947657E-04 (-0.1031534E-03) number of electron 692.0000092 magnetization augmentation part 29.5079942 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0008 1.0008 free energy = -0.142863945147E+04 energy without entropy= -0.142868836147E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 3) --------------------------------------- eigenvalue-minimisations : 836 total energy-change (2. order) : 0.4801630E-05 (-0.2961831E-05) number of electron 692.0000092 magnetization augmentation part 29.5079942 magnetization free energy = -0.142863944666E+04 energy without entropy= -0.142868834982E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1531 2 -55.2427 3 -55.2607 4 -57.1715 5 -55.1079 6 -55.3115 7 -55.3269 8 -55.2106 9 -57.2502 10 -57.2700 11 -55.3596 12 -54.4437 13 -54.3242 14 -55.8751 15 -54.3748 16 -54.4941 17 -55.6864 18 -54.2640 19 -54.3667 20 -55.4123 21 -54.4193 22 -54.2576 23 -57.4340 24 -55.5438 25 -55.5385 26 -57.4750 27 -55.4410 28 -55.5479 29 -55.5154 30 -55.3641 31 -57.4139 32 -57.4559 33 -55.3312 34 -54.1346 35 -54.0854 36 -55.4439 37 -53.8924 38 -54.1545 39 -55.5875 40 -54.1541 41 -54.3218 42 -55.2699 43 -54.2820 44 -54.1420 45 -57.3191 46 -55.3479 47 -55.4281 48 -57.3129 49 -55.2962 50 -55.4970 51 -55.2720 52 -55.2183 53 -56.9577 54 -57.5073 55 -55.3863 56 -54.2169 57 -54.3061 58 -55.7164 59 -54.1917 60 -54.2890 61 -55.9948 62 -54.4020 63 -54.5746 64 -55.4187 65 -54.6782 66 -54.5215 67 -57.2317 68 -55.4070 69 -55.4046 70 -57.2926 71 -55.2449 72 -55.3488 73 -55.3971 74 -55.3271 75 -57.3375 76 -57.1825 77 -55.3275 78 -54.1899 79 -54.2408 80 -55.7658 81 -54.1523 82 -54.2026 83 -56.4625 84 -55.0514 85 -55.0468 86 -56.0597 87 -55.1935 88 -54.6320 89 -57.8840 90 -55.6145 91 -55.6189 92 -57.7289 93 -55.4253 94 -55.4540 95 -55.4369 96 -55.4152 97 -57.3616 98 -57.3051 99 -55.4614 100 -54.5582 101 -54.4450 102 -55.8778 103 -54.3286 104 -54.5354 105 -55.4747 106 -53.8031 107 -53.8648 108 -53.6646 109 -53.9921 110 -54.0599 111 -70.2728 112 -70.6279 113 -70.9184 114 -70.8831 115 -70.6985 116 -70.5756 117 -70.6053 118 -70.7057 119 -71.1984 120 -70.8069 121 -77.2683 122 -75.8476 123 -75.8164 124 -75.9515 125 -76.0061 126 -76.8728 127 -76.1048 128 -76.1967 129 -76.1540 130 -76.1598 131 -77.3083 132 -76.0960 133 -75.9487 134 -75.5377 135 -75.7614 136 -77.1928 137 -75.8622 138 -76.0252 139 -76.0221 140 -75.8877 141 -77.1464 142 -76.7030 143 -76.4519 144 -76.0774 145 -75.9926 146 -37.9639 147 -38.1177 148 -37.6299 149 -37.6397 150 -37.7613 151 -37.7709 152 -37.4792 153 -37.5163 154 -37.7557 155 -37.6585 156 -38.4149 157 -38.2253 158 -37.2947 159 -37.4219 160 -36.9688 161 -37.2893 162 -37.3427 163 -37.4330 164 -37.5875 165 -37.4511 166 -38.2990 167 -38.1319 168 -37.2529 169 -37.7257 170 -37.4177 171 -37.4447 172 -37.6349 173 -37.7338 174 -38.0390 175 -37.8705 176 -38.1833 177 -38.2734 178 -37.2843 179 -37.6935 180 -37.3846 181 -37.2131 182 -37.8862 183 -38.1203 184 -38.1914 185 -37.7486 186 -38.3380 187 -38.3753 188 -37.7158 189 -37.7594 190 -37.6114 191 -37.8295 192 -36.9027 193 -37.0560 194 -37.3451 195 -37.5911 196 -39.8509 197 -36.8258 E-fermi : -0.4042 XC(G=0): -7.3472 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9930 2.00000 2 -22.6672 2.00000 3 -22.6625 2.00000 4 -22.6305 2.00000 5 -22.6161 2.00000 6 -22.5813 2.00000 7 -22.5711 2.00000 8 -22.5389 2.00000 9 -22.4703 2.00000 10 -22.4465 2.00000 11 -22.4034 2.00000 12 -22.4007 2.00000 13 -22.3548 2.00000 14 -22.2955 2.00000 15 -22.2272 2.00000 16 -22.1059 2.00000 17 -22.0925 2.00000 18 -21.9846 2.00000 19 -21.9349 2.00000 20 -21.8988 2.00000 21 -21.8859 2.00000 22 -21.8687 2.00000 23 -21.7967 2.00000 24 -21.7429 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-0.003121 3.09304 6.29902 2.46870 0.000236 -0.004006 0.011713 3.31914 10.53808 0.60713 -0.003400 -0.001928 -0.001923 12.25142 11.52304 12.64106 0.006576 0.000257 -0.006626 7.76063 1.06507 10.20481 -0.005632 0.010861 0.007231 4.80498 3.83689 7.97509 0.003392 0.006726 -0.002905 9.76676 5.78085 13.27354 0.006349 -0.000934 0.007830 6.51036 8.45291 11.35506 -0.005506 0.004487 -0.005897 10.92209 2.79259 2.60629 -0.003051 0.000495 0.002333 11.94440 11.34886 5.04670 0.002166 0.003434 0.004163 1.50653 1.26317 4.57263 0.005156 0.003953 -0.003284 10.35394 13.37123 10.31579 0.008942 0.009660 -0.006389 2.27068 3.70391 10.99808 -0.003164 -0.008141 -0.017305 1.22842 1.01050 10.82765 0.013528 -0.011054 0.002618 4.70301 4.46471 5.12406 -0.011439 -0.008429 -0.004508 8.18106 7.47195 4.88248 0.005178 0.009259 0.002142 2.01529 8.14860 9.15032 -0.021030 -0.005142 0.006362 5.92116 10.65502 9.36950 -0.010311 -0.011169 -0.007745 6.22776 1.43960 3.14722 0.012999 -0.007466 0.017370 10.52877 5.69898 9.01467 -0.003036 0.000385 0.002331 13.04254 4.93941 5.20877 -0.001807 -0.003531 -0.005332 8.77508 10.92351 6.94432 -0.010443 0.011433 0.018257 10.24427 9.73510 2.72515 -0.002175 -0.002913 0.018687 1.35115 9.94654 11.91681 0.003044 -0.005858 0.002962 1.05458 5.30565 0.48564 -0.003502 0.000980 0.002895 5.22899 10.41540 2.41247 0.004798 0.000314 -0.008088 5.39838 11.68806 4.53830 0.003331 0.004902 -0.000657 2.22526 9.29550 6.20544 -0.010630 -0.000812 0.006270 2.06987 8.00973 4.08235 -0.003801 0.003124 -0.000998 6.50839 11.64767 6.71465 0.004891 0.003284 0.006901 7.52487 0.09914 7.73498 -0.001589 0.004336 0.002028 3.61021 1.73419 8.50656 -0.002609 0.001827 -0.002893 2.58786 13.22940 7.48966 -0.001013 -0.002419 0.002368 5.38796 6.21628 9.66445 0.002332 0.011718 0.001123 8.93643 3.32625 11.87061 -0.000850 -0.004872 0.006322 10.28566 7.73543 0.76731 0.001136 0.004064 0.009248 12.02220 9.47975 0.85224 0.005591 0.005516 0.007970 10.15538 11.52421 11.02907 0.004219 0.004052 -0.011348 8.42424 9.77220 10.90915 0.000250 -0.007422 -0.004525 1.24215 11.88931 0.10264 -0.001203 0.002361 0.006158 1.80803 12.58798 2.41916 0.002891 -0.001833 0.003594 11.07627 13.13464 3.24444 -0.005224 0.003283 0.001902 10.51218 12.33757 0.97512 0.004233 0.002626 -0.002182 1.47069 1.83940 7.59998 0.003784 0.000370 0.000089 10.92455 12.28578 7.70486 0.003111 0.006923 0.002702 9.80565 1.12109 11.93252 -0.010222 0.000610 -0.002972 9.15379 1.90679 0.69950 -0.000785 0.000483 -0.000726 13.27658 2.69437 1.64068 -0.000336 -0.001732 0.001409 0.48245 1.86314 12.88730 0.000130 -0.001698 -0.003420 8.95372 4.09683 1.17983 -0.001185 -0.001571 -0.001358 7.04629 5.28063 2.23307 -0.002752 0.000239 -0.005101 8.49450 4.16323 6.12442 -0.001788 0.000681 0.004927 10.38913 2.92601 5.06311 -0.002574 -0.000621 -0.003503 7.25550 9.14542 7.21409 0.000825 0.007389 0.003250 3.13931 6.19375 7.17357 -0.000956 -0.003782 -0.003720 1.10709 10.20409 9.27880 -0.005056 -0.008075 0.000186 13.42102 12.20247 9.92260 -0.006606 -0.003898 -0.001146 3.58734 0.31972 11.52134 -0.000643 0.000763 0.001377 4.74886 11.73785 11.01668 0.005766 -0.006924 -0.000022 13.23862 3.37983 11.20447 0.004852 -0.003019 0.003278 11.51073 3.44431 9.41744 0.007817 0.000906 0.001335 1.17193 5.03395 6.91282 -0.004516 -0.006698 0.004462 2.91265 4.40581 8.55328 -0.002375 -0.003934 -0.002865 11.81856 7.33095 3.72342 0.003037 -0.003553 -0.000029 9.73796 8.46338 8.22610 -0.004323 0.003745 0.013525 7.79619 10.69704 2.45904 0.001135 -0.003128 0.000385 6.38253 12.59874 1.73394 -0.001226 -0.001620 -0.003062 7.87478 1.42177 5.00614 0.007221 -0.003246 0.005163 9.29795 13.04882 5.74190 0.012740 -0.002956 0.013815 4.03720 2.71140 3.05694 0.002483 0.008735 0.009669 2.85181 3.46608 0.99035 0.001201 0.003157 0.003710 5.86569 1.53379 12.05380 -0.004481 -0.000824 -0.004827 7.06934 0.84943 0.61617 0.007256 -0.003478 -0.005581 11.28957 6.64951 10.35112 -0.001613 -0.002936 -0.003307 3.75495 2.88232 12.22003 -0.013289 -0.000936 -0.008149 ----------------------------------------------------------------------------------- total drift: -0.027747 -0.023046 0.015312 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6394466638 eV energy without entropy= -1428.6883498177 energy(sigma->0) = -1428.65574772 d Force = 0.2927820E-03[ 0.241E-03, 0.345E-03] d Energy = 0.2933303E-03-0.548E-06 d Force =-0.5493860E+00[-0.549E+00,-0.549E+00] d Ewald =-0.5493857E+00-0.311E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000293 1 .order -0.000293 -0.000345 -0.000241 (g-gl).g = 0.241E-02 g.g = 0.206E-02 gl.gl = 0.180E-02 g(Force) = 0.206E-02 g(Stress)= 0.000E+00 ortho = 0.718E-04 gamma = 1.33720 trial = 0.16003 opt step = 0.52852 (harmonic = 0.52852) maximal distance =0.00217810 next E = -1428.639723 (d E = -0.00057) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.1422427E-03 (-0.2624324E-01) number of electron 692.0000093 magnetization augmentation part 29.5075623 magnetization free energy = -0.142863930922E+04 energy without entropy= -0.142868810009E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 2) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) :-0.4352421E-03 (-0.5549478E-03) number of electron 692.0000093 magnetization augmentation part 29.5075830 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9738 0.9738 free energy = -0.142863974446E+04 energy without entropy= -0.142868854366E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 3) --------------------------------------- eigenvalue-minimisations : 1052 total energy-change (2. order) : 0.2709703E-04 (-0.1595023E-04) number of electron 692.0000093 magnetization augmentation part 29.5076697 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4795 0.9887 1.9703 free energy = -0.142863971737E+04 energy without entropy= -0.142868846859E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 4) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) :-0.5789625E-06 (-0.6867535E-05) number of electron 692.0000093 magnetization augmentation part 29.5076697 magnetization free energy = -0.142863971795E+04 energy without entropy= -0.142868845226E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2435 3 -55.2614 4 -57.1718 5 -55.1091 6 -55.3125 7 -55.3280 8 -55.2111 9 -57.2509 10 -57.2718 11 -55.3614 12 -54.4454 13 -54.3261 14 -55.8762 15 -54.3759 16 -54.4959 17 -55.6857 18 -54.2633 19 -54.3663 20 -55.4118 21 -54.4187 22 -54.2566 23 -57.4338 24 -55.5425 25 -55.5376 26 -57.4739 27 -55.4401 28 -55.5471 29 -55.5148 30 -55.3628 31 -57.4135 32 -57.4571 33 -55.3303 34 -54.1343 35 -54.0839 36 -55.4429 37 -53.8912 38 -54.1541 39 -55.5879 40 -54.1542 41 -54.3220 42 -55.2699 43 -54.2823 44 -54.1425 45 -57.3187 46 -55.3477 47 -55.4282 48 -57.3124 49 -55.2965 50 -55.4969 51 -55.2718 52 -55.2179 53 -56.9577 54 -57.5075 55 -55.3852 56 -54.2155 57 -54.3050 58 -55.7157 59 -54.1912 60 -54.2887 61 -55.9944 62 -54.4007 63 -54.5739 64 -55.4187 65 -54.6780 66 -54.5211 67 -57.2308 68 -55.4072 69 -55.4049 70 -57.2921 71 -55.2458 72 -55.3491 73 -55.3978 74 -55.3280 75 -57.3374 76 -57.1849 77 -55.3285 78 -54.1905 79 -54.2409 80 -55.7664 81 -54.1533 82 -54.2039 83 -56.4609 84 -55.0505 85 -55.0454 86 -56.0583 87 -55.1936 88 -54.6306 89 -57.8839 90 -55.6142 91 -55.6187 92 -57.7305 93 -55.4247 94 -55.4535 95 -55.4364 96 -55.4141 97 -57.3621 98 -57.3044 99 -55.4620 100 -54.5591 101 -54.4457 102 -55.8783 103 -54.3292 104 -54.5351 105 -55.4741 106 -53.8022 107 -53.8648 108 -53.6642 109 -53.9921 110 -54.0595 111 -70.2750 112 -70.6299 113 -70.9171 114 -70.8854 115 -70.6978 116 -70.5744 117 -70.6062 118 -70.7082 119 -71.1993 120 -70.8073 121 -77.2680 122 -75.8438 123 -75.8162 124 -75.9497 125 -76.0074 126 -76.8707 127 -76.1065 128 -76.1959 129 -76.1515 130 -76.1601 131 -77.3099 132 -76.0963 133 -75.9472 134 -75.5392 135 -75.7615 136 -77.1946 137 -75.8583 138 -76.0238 139 -76.0187 140 -75.8918 141 -77.1458 142 -76.7016 143 -76.4538 144 -76.0753 145 -75.9944 146 -37.9618 147 -38.1162 148 -37.6318 149 -37.6397 150 -37.7641 151 -37.7716 152 -37.4812 153 -37.5157 154 -37.7549 155 -37.6607 156 -38.4154 157 -38.2261 158 -37.2924 159 -37.4226 160 -36.9698 161 -37.2879 162 -37.3427 163 -37.4350 164 -37.5893 165 -37.4511 166 -38.2975 167 -38.1326 168 -37.2517 169 -37.7241 170 -37.4174 171 -37.4446 172 -37.6359 173 -37.7339 174 -38.0402 175 -37.8715 176 -38.1823 177 -38.2692 178 -37.2814 179 -37.6948 180 -37.3851 181 -37.2153 182 -37.8836 183 -38.1213 184 -38.1867 185 -37.7489 186 -38.3414 187 -38.3782 188 -37.7140 189 -37.7603 190 -37.6092 191 -37.8316 192 -36.8996 193 -37.0538 194 -37.3423 195 -37.5899 196 -39.8514 197 -36.8260 E-fermi : -0.4035 XC(G=0): -7.3472 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9920 2.00000 2 -22.6658 2.00000 3 -22.6635 2.00000 4 -22.6299 2.00000 5 -22.6174 2.00000 6 -22.5791 2.00000 7 -22.5712 2.00000 8 -22.5380 2.00000 9 -22.4703 2.00000 10 -22.4458 2.00000 11 -22.4020 2.00000 12 -22.3989 2.00000 13 -22.3551 2.00000 14 -22.2947 2.00000 15 -22.2230 2.00000 16 -22.1074 2.00000 17 -22.0892 2.00000 18 -21.9836 2.00000 19 -21.9332 2.00000 20 -21.8973 2.00000 21 -21.8867 2.00000 22 -21.8626 2.00000 23 -21.8007 2.00000 24 -21.7372 2.00000 25 -21.4965 2.00000 26 -20.2774 2.00000 27 -19.9561 2.00000 28 -19.8933 2.00000 29 -19.8757 2.00000 30 -19.7733 2.00000 31 -19.7362 2.00000 32 -19.7336 2.00000 33 -19.6944 2.00000 34 -19.6527 2.00000 35 -19.3851 2.00000 36 -18.1654 2.00000 37 -18.1059 2.00000 38 -17.9779 2.00000 39 -17.9327 2.00000 40 -17.7565 2.00000 41 -17.2846 2.00000 42 -17.1364 2.00000 43 -17.1204 2.00000 44 -16.9814 2.00000 45 -16.9083 2.00000 46 -16.8496 2.00000 47 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146 -8.1418 2.00000 147 -8.1069 2.00000 148 -8.0810 2.00000 149 -8.0108 2.00000 150 -7.9032 2.00000 151 -7.8647 2.00000 152 -7.8465 2.00000 153 -7.7989 2.00000 154 -7.7837 2.00000 155 -7.7112 2.00000 156 -7.6722 2.00000 157 -7.6275 2.00000 158 -7.5763 2.00000 159 -7.5289 2.00000 160 -7.4258 2.00000 161 -7.3929 2.00000 162 -7.3450 2.00000 163 -7.2985 2.00000 164 -7.2166 2.00000 165 -7.1968 2.00000 166 -7.1599 2.00000 167 -7.1434 2.00000 168 -7.1231 2.00000 169 -7.1196 2.00000 170 -7.1036 2.00000 171 -7.0569 2.00000 172 -7.0340 2.00000 173 -7.0240 2.00000 174 -7.0046 2.00000 175 -6.9647 2.00000 176 -6.9370 2.00000 177 -6.9138 2.00000 178 -6.8904 2.00000 179 -6.8560 2.00000 180 -6.8226 2.00000 181 -6.8158 2.00000 182 -6.7976 2.00000 183 -6.7496 2.00000 184 -6.7417 2.00000 185 -6.6907 2.00000 186 -6.6870 2.00000 187 -6.6633 2.00000 188 -6.6376 2.00000 189 -6.5910 2.00000 190 -6.5721 2.00000 191 -6.5247 2.00000 192 -6.4794 2.00000 193 -6.4613 2.00000 194 -6.4408 2.00000 195 -6.3998 2.00000 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-------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011 13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015 -0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004 -0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004 -0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398 0.004 0.006 8.423 -0.008 0.004 -18.616 0.013 -0.004 0.007 0.009 -0.008 8.402 -0.004 0.013 -18.583 0.011 0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.575 total augmentation occupancy for first ion, spin component: 1 9.118 -4.353 -0.450 -0.031 -0.310 -0.105 -0.003 -0.069 -4.353 2.230 0.285 0.052 0.238 0.067 0.003 0.045 -0.450 0.285 1.888 -0.198 0.245 0.204 -0.039 0.035 -0.031 0.052 -0.198 1.398 0.210 -0.039 0.119 0.027 -0.310 0.238 0.245 0.210 1.525 0.034 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0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.1720540 -16.7559529 -19.3413791 2.4001045 -1.3899265 4.5365289 in kB -13.1558937 -10.9279668 -12.6141407 1.5653101 -0.9064880 2.9586522 external PRESSURE = -12.2326671 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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without entropy= -1428.6884522630 energy(sigma->0) = -1428.65596272 d Force = 0.2158490E-03[-0.122E-03, 0.554E-03] d Energy = 0.2712829E-03-0.554E-04 d Force =-0.1264745E+01[-0.126E+01,-0.126E+01] d Ewald =-0.1264745E+01-0.464E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.2158774E-03 (-0.1004697E-01) number of electron 692.0000094 magnetization augmentation part 29.5077125 magnetization free energy = -0.142863993325E+04 energy without entropy= -0.142868862244E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 2) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) :-0.1752929E-03 (-0.2178571E-03) number of electron 692.0000094 magnetization augmentation part 29.5080083 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9589 0.9589 free energy = -0.142864010854E+04 energy without entropy= -0.142868877967E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 3) --------------------------------------- eigenvalue-minimisations : 996 total energy-change (2. order) : 0.1088465E-04 (-0.5342307E-05) number of electron 692.0000094 magnetization augmentation part 29.5079958 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4860 0.9631 2.0089 free energy = -0.142864009765E+04 energy without entropy= -0.142868878526E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 4) --------------------------------------- eigenvalue-minimisations : 700 total energy-change (2. order) :-0.1649460E-07 (-0.2610671E-05) number of electron 692.0000094 magnetization augmentation part 29.5079958 magnetization free energy = -0.142864009767E+04 energy without entropy= -0.142868874955E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2433 3 -55.2612 4 -57.1719 5 -55.1088 6 -55.3123 7 -55.3278 8 -55.2110 9 -57.2513 10 -57.2721 11 -55.3630 12 -54.4472 13 -54.3275 14 -55.8764 15 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occupancy for first ion, spin component: 1 9.119 -4.354 -0.451 -0.031 -0.310 -0.105 -0.003 -0.069 -4.354 2.230 0.285 0.052 0.238 0.067 0.003 0.045 -0.451 0.285 1.888 -0.198 0.245 0.204 -0.039 0.035 -0.031 0.052 -0.198 1.398 0.210 -0.039 0.119 0.027 -0.310 0.238 0.245 0.210 1.525 0.034 0.028 0.130 -0.105 0.067 0.204 -0.039 0.034 0.026 -0.006 0.006 -0.003 0.003 -0.039 0.119 0.028 -0.006 0.011 0.003 -0.069 0.045 0.035 0.027 0.130 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3788.85019 178.16865 -2972.41131 -173.85515 2248.76650 1135.15770 Hartree 6036.47811 9715.42696 6523.92833 -301.92873 1147.14568 219.29967 E(xc) -2772.58235 -2774.18232 -2772.10564 1.00824 5.76689 4.90866 Local -10880.84683-18613.18641-12239.63731 502.83542 -3325.28169 -1274.39218 n-local -1259.86448 -1258.71135 -1257.85403 -8.26061 0.15104 -5.23283 augment 137.10645 139.37336 140.80936 -0.35963 2.29423 0.23340 Kinetic 11612.58088 11700.62305 11662.10739 -17.01642 -80.25573 -75.42876 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.1640185 -16.6736819 -19.3488219 2.4231231 -1.4130823 4.5456644 in kB -13.1506531 -10.8743109 -12.6189948 1.5803225 -0.9215899 2.9646102 external PRESSURE = -12.2146530 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 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-0.009659 -0.002059 12.14681 0.20581 8.75962 -0.004576 -0.003119 0.001086 11.78391 12.95790 7.67189 0.001540 0.006429 0.006221 11.45615 0.30811 10.05813 0.005756 0.006477 -0.009026 0.04218 1.49931 10.19387 -0.004409 0.010780 -0.003852 11.92023 1.48175 12.21307 0.001853 0.007571 -0.006577 10.56989 1.49573 12.60943 -0.002063 -0.002905 -0.002708 10.20211 1.94441 0.40627 -0.008069 0.001115 -0.000928 11.17192 2.41147 1.29501 -0.007943 0.002950 -0.009111 12.51812 2.37448 0.92299 -0.002381 0.002642 0.002420 12.89373 1.90207 13.13878 -0.003683 -0.001394 0.001072 9.77499 3.41023 3.05552 0.002826 -0.003049 -0.000906 8.82588 4.05875 2.25808 0.001472 -0.002971 -0.005173 7.76242 4.74251 2.85447 -0.002637 0.007525 0.005944 7.63649 4.78349 4.24163 -0.018010 0.005008 0.002701 8.58062 4.11749 5.03616 -0.002610 0.009570 -0.003633 9.63825 3.43152 4.45200 0.000834 -0.001576 0.002382 5.40287 5.41274 5.41223 -0.005819 -0.013575 -0.001719 5.12720 6.55543 6.35816 -0.003696 0.004978 0.005391 6.23681 7.40954 6.34586 -0.010843 0.002513 0.008994 7.18266 6.91606 5.32133 0.006601 0.000290 -0.007872 6.38053 8.49433 7.20790 -0.006571 0.003831 0.009159 5.30975 8.70629 8.06559 -0.002876 0.009818 0.000001 4.15629 7.92040 8.02967 0.006354 -0.009527 -0.014747 4.03378 6.81154 7.18739 -0.015464 0.006852 0.003388 3.15266 8.54967 8.93669 -0.012205 -0.015562 -0.005644 5.10919 9.81206 9.03392 0.007426 -0.015481 -0.018507 3.04778 10.84581 10.00357 -0.006555 0.007494 0.004163 1.68364 11.00411 9.73420 0.003018 -0.011482 -0.005056 1.01846 12.17682 10.08407 -0.000404 -0.010834 -0.003718 1.72414 13.25678 10.62251 -0.004774 0.000829 -0.002522 3.05413 13.05581 11.00783 -0.004188 0.006429 0.000835 3.70833 11.85636 10.72489 -0.005567 0.003085 0.004194 1.49931 3.64372 10.03308 -0.008929 0.002122 -0.000196 0.09550 3.07557 10.19336 -0.000199 -0.015373 0.014977 12.56774 3.60879 9.20990 0.002692 0.000894 0.005593 12.96227 4.32974 8.13419 0.018440 -0.003115 0.000346 0.90081 4.54952 7.85120 -0.004575 0.007503 -0.012570 1.86018 4.19390 8.73585 -0.006577 0.001810 -0.026704 11.07992 5.90708 7.93532 -0.008918 0.008428 -0.000030 10.87252 7.03686 7.02234 0.004238 -0.014255 -0.001756 11.51419 6.75221 5.80790 0.002036 -0.008260 0.003447 12.29727 5.50356 5.98977 -0.001706 0.002349 0.005719 11.38864 7.57969 4.69433 -0.008900 0.003737 0.008218 10.63182 8.72687 4.91145 -0.004398 0.007421 -0.004378 10.10955 9.05745 6.16392 -0.000483 0.006596 -0.007703 10.18875 8.21961 7.26438 0.008839 -0.011901 -0.004901 9.33206 10.30613 6.04015 -0.008674 0.005089 0.007048 10.09981 9.71305 3.93349 0.003854 -0.006337 0.005648 8.61765 11.74391 4.15794 0.007772 -0.008476 -0.003865 7.82414 11.63581 3.01173 -0.005215 -0.007459 -0.004731 7.03765 12.71139 2.59717 0.004072 0.003451 0.002070 7.04784 0.36174 3.34166 0.004979 0.003401 0.005714 7.88591 0.48289 4.45572 -0.002300 0.010850 -0.001114 8.67066 12.95557 4.85942 -0.007167 0.007997 -0.002046 5.59959 1.72645 1.94969 -0.003443 0.001814 -0.006550 4.41677 2.46208 2.06561 -0.002429 0.003046 0.001341 3.76676 2.87727 0.90618 -0.000113 0.004419 0.009812 4.27832 2.55358 13.11645 -0.007355 -0.002301 0.007820 5.45633 1.81241 13.02513 0.003007 -0.003260 -0.000966 6.13691 1.40492 0.70136 -0.003525 0.001356 -0.006579 12.07380 6.90404 10.96102 -0.001213 -0.018043 0.004635 3.39088 8.54667 1.85226 0.003908 0.007577 -0.001889 6.18535 2.16145 8.84992 0.011429 0.013193 0.013909 8.41579 7.47677 12.33844 -0.009444 0.003871 -0.000864 13.38636 13.07752 4.39001 0.002609 0.002124 0.009458 12.27808 1.06222 10.89689 0.003523 -0.003761 -0.012073 6.71487 5.66328 4.90330 -0.004922 0.000278 0.002309 3.75146 9.72025 9.46960 0.012794 0.001518 -0.005236 12.04382 5.06998 7.33692 0.003805 -0.000948 -0.016935 9.30830 10.62221 4.67725 -0.005882 -0.003592 0.034905 3.79763 11.17672 6.72071 0.006035 -0.003424 -0.015265 12.20038 4.88870 12.12102 0.005355 0.007359 -0.001885 12.53130 9.00828 10.08213 0.004372 -0.000680 -0.003837 3.09252 6.30012 2.47106 -0.001563 0.009605 0.002149 3.31899 10.53864 0.60729 0.000138 0.002112 -0.001158 12.25206 11.52290 12.64026 0.015995 0.016646 0.003110 7.76017 1.06546 10.20703 0.003190 -0.010369 0.006328 4.80640 3.83755 7.97497 0.007755 0.000331 0.002429 9.76706 5.78163 13.27368 -0.007664 0.006099 -0.003671 6.51093 8.45323 11.35240 0.003231 0.004085 0.004418 10.92129 2.79296 2.60562 0.003465 0.000036 0.002012 11.94377 11.34894 5.04651 -0.001149 -0.007448 0.002267 1.50665 1.26271 4.57258 -0.002661 -0.003469 -0.000867 10.35328 13.37185 10.31565 -0.011003 -0.002094 -0.003217 2.27199 3.70222 10.99594 0.015153 -0.006335 0.009922 1.22807 1.01044 10.82768 0.005616 -0.004998 0.002986 4.70236 4.46495 5.12397 -0.005749 -0.005748 -0.006558 8.18072 7.47172 4.88331 -0.000570 0.004425 0.004157 2.01418 8.14877 9.15029 0.004764 0.005237 0.001221 5.92036 10.65530 9.36816 -0.000851 0.005973 0.005755 6.22934 1.44041 3.14778 0.013291 -0.008266 0.008343 10.52860 5.69867 9.01503 0.004450 0.001519 -0.006684 13.04185 4.93911 5.20786 -0.005106 -0.004411 0.004232 8.77492 10.92263 6.94549 0.010539 -0.006410 -0.016916 10.24418 9.73441 2.72612 0.001774 -0.002491 -0.009395 1.35160 9.94586 11.91665 0.003626 -0.007529 0.005363 1.05481 5.30603 0.48724 -0.002610 0.002213 0.001834 5.22936 10.41608 2.41217 0.001251 0.000707 -0.000372 5.39870 11.68854 4.53828 -0.001438 0.000001 0.003214 2.22523 9.29751 6.20538 -0.012504 -0.001689 0.007904 2.06860 8.01165 4.08273 0.000661 0.005331 -0.001776 6.50907 11.64861 6.71589 0.013557 -0.010416 -0.000965 7.52567 0.09915 7.73580 -0.002503 0.006620 0.002743 3.60993 1.73420 8.50683 0.001721 0.001535 -0.003771 2.58908 13.23017 7.48962 -0.013856 -0.005117 0.000634 5.38970 6.21721 9.66338 0.001591 0.011192 0.000788 8.93621 3.32650 11.87165 -0.002240 -0.006100 0.005979 10.28514 7.73648 0.76825 0.002846 0.012113 0.002619 12.02164 9.48019 0.85249 0.009348 0.010105 0.009864 10.15727 11.52323 11.02733 0.003201 0.004990 -0.011840 8.42567 9.77155 10.90742 0.005278 -0.007594 0.000493 1.24198 11.88891 0.10279 0.003947 0.000543 0.002751 1.80817 12.58667 2.41932 0.003651 -0.000320 0.006269 11.07579 13.13475 3.24413 -0.004453 0.001431 0.001510 10.51238 12.33786 0.97473 -0.000232 0.001684 -0.004534 1.47062 1.83928 7.59972 -0.001749 -0.004908 -0.000005 10.92425 12.28612 7.70485 -0.002881 0.001905 0.000036 9.80473 1.12111 11.93193 -0.007350 0.004356 0.001561 9.15297 1.90725 0.69840 -0.001048 0.002126 0.003017 13.27574 2.69419 1.64031 0.000852 -0.001558 0.000275 0.48203 1.86271 12.88714 -0.003721 -0.001513 -0.004905 8.95282 4.09729 1.17980 -0.000248 -0.001552 -0.015301 7.04543 5.28056 2.23259 -0.001728 -0.000899 -0.002144 8.49415 4.16322 6.12409 -0.000871 -0.000771 0.003485 10.38842 2.92651 5.06221 0.004564 -0.005588 -0.000722 7.25438 9.14563 7.21417 -0.006574 0.001602 0.002411 3.13843 6.19331 7.17298 0.007394 0.001465 -0.003269 1.10605 10.20380 9.27795 -0.001646 0.003619 0.006182 13.42041 12.20181 9.92219 -0.013927 0.003517 -0.000376 3.58655 0.31957 11.52041 0.000437 -0.003743 0.000591 4.74827 11.73843 11.01645 0.002203 -0.012303 -0.003918 13.24002 3.37915 11.20424 0.006774 -0.000281 -0.006614 11.51146 3.44417 9.41804 -0.005875 0.000861 0.003174 1.17136 5.03366 6.91180 -0.004575 -0.012822 0.014365 2.91273 4.40473 8.55130 0.005454 -0.003344 -0.002847 11.81890 7.33055 3.72401 0.004026 -0.004672 -0.005341 9.73869 8.46292 8.22675 -0.006955 0.005842 0.012743 7.79571 10.69654 2.45947 0.003738 0.005940 0.006558 6.38325 12.59836 1.73442 -0.003014 0.000531 -0.006215 7.87584 1.42152 5.00671 0.009614 -0.008927 0.002866 9.29835 13.04866 5.74280 0.013838 -0.008041 0.013773 4.03929 2.71205 3.05844 0.006419 0.005339 -0.004566 2.85204 3.46632 0.99240 0.005488 0.000001 0.000580 5.86410 1.53232 12.05341 -0.005287 -0.000182 0.004045 7.06947 0.84852 0.61556 -0.004096 0.002398 -0.001666 11.29020 6.64834 10.35142 0.001998 -0.003941 -0.000018 3.75378 2.88178 12.22132 -0.008325 -0.002540 -0.006024 ----------------------------------------------------------------------------------- total drift: -0.018113 -0.028959 0.036541 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6400976699 eV energy without entropy= -1428.6887495473 energy(sigma->0) = -1428.65631496 d Force = 0.3332562E-03[ 0.235E-03, 0.431E-03] d Energy = 0.3797232E-03-0.465E-04 d Force =-0.9601770E+00[-0.960E+00,-0.960E+00] d Ewald =-0.9601762E+00-0.800E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000380 1 .order -0.000333 -0.000431 -0.000235 (g-gl).g = 0.202E-02 g.g = 0.228E-02 gl.gl = 0.206E-02 g(Force) = 0.228E-02 g(Stress)= 0.000E+00 ortho =-0.332E-03 gamma = 0.98132 trial = 0.22117 opt step = 0.30973 (harmonic = 0.48575) maximal distance =0.00122468 next E = -1428.640148 (d E = -0.00043) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.6170542E-04 (-0.1612366E-02) number of electron 692.0000095 magnetization augmentation part 29.5079925 magnetization free energy = -0.142864015936E+04 energy without entropy= -0.142868883224E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 2) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) :-0.2835314E-04 (-0.3517868E-04) number of electron 692.0000095 magnetization augmentation part 29.5080996 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9639 0.9639 free energy = -0.142864018771E+04 energy without entropy= -0.142868883400E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 3) --------------------------------------- eigenvalue-minimisations : 524 total energy-change (2. order) : 0.1690882E-05 (-0.7684937E-06) number of electron 692.0000095 magnetization augmentation part 29.5080996 magnetization free energy = -0.142864018602E+04 energy without entropy= -0.142868884931E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1533 2 -55.2433 3 -55.2610 4 -57.1715 5 -55.1086 6 -55.3121 7 -55.3275 8 -55.2112 9 -57.2517 10 -57.2726 11 -55.3637 12 -54.4479 13 -54.3283 14 -55.8767 15 -54.3780 16 -54.4977 17 -55.6854 18 -54.2627 19 -54.3663 20 -55.4120 21 -54.4188 22 -54.2557 23 -57.4338 24 -55.5416 25 -55.5368 26 -57.4731 27 -55.4390 28 -55.5457 29 -55.5138 30 -55.3623 31 -57.4129 32 -57.4566 33 -55.3300 34 -54.1343 35 -54.0839 36 -55.4433 37 -53.8915 38 -54.1541 39 -55.5881 40 -54.1543 41 -54.3226 42 -55.2703 43 -54.2829 44 -54.1428 45 -57.3192 46 -55.3476 47 -55.4279 48 -57.3125 49 -55.2961 50 -55.4968 51 -55.2717 52 -55.2179 53 -56.9583 54 -57.5079 55 -55.3858 56 -54.2160 57 -54.3053 58 -55.7159 59 -54.1911 60 -54.2889 61 -55.9940 62 -54.4004 63 -54.5738 64 -55.4180 65 -54.6773 66 -54.5200 67 -57.2311 68 -55.4063 69 -55.4037 70 -57.2916 71 -55.2441 72 -55.3476 73 -55.3973 74 -55.3275 75 -57.3366 76 -57.1844 77 -55.3279 78 -54.1903 79 -54.2407 80 -55.7664 81 -54.1520 82 -54.2034 83 -56.4622 84 -55.0504 85 -55.0456 86 -56.0590 87 -55.1935 88 -54.6308 89 -57.8842 90 -55.6134 91 -55.6181 92 -57.7302 93 -55.4242 94 -55.4531 95 -55.4359 96 -55.4140 97 -57.3604 98 -57.3044 99 -55.4606 100 -54.5578 101 -54.4440 102 -55.8770 103 -54.3271 104 -54.5346 105 -55.4730 106 -53.8025 107 -53.8646 108 -53.6640 109 -53.9920 110 -54.0602 111 -70.2735 112 -70.6303 113 -70.9172 114 -70.8844 115 -70.6983 116 -70.5756 117 -70.6060 118 -70.7079 119 -71.2001 120 -70.8071 121 -77.2679 122 -75.8453 123 -75.8163 124 -75.9518 125 -76.0097 126 -76.8733 127 -76.1065 128 -76.1939 129 -76.1514 130 -76.1612 131 -77.3083 132 -76.0971 133 -75.9478 134 -75.5403 135 -75.7630 136 -77.1958 137 -75.8609 138 -76.0231 139 -76.0181 140 -75.8917 141 -77.1452 142 -76.7017 143 -76.4545 144 -76.0733 145 -75.9935 146 -37.9645 147 -38.1177 148 -37.6334 149 -37.6376 150 -37.7624 151 -37.7750 152 -37.4816 153 -37.5191 154 -37.7565 155 -37.6601 156 -38.4123 157 -38.2221 158 -37.2922 159 -37.4205 160 -36.9680 161 -37.2891 162 -37.3449 163 -37.4353 164 -37.5884 165 -37.4522 166 -38.2965 167 -38.1344 168 -37.2502 169 -37.7252 170 -37.4172 171 -37.4446 172 -37.6376 173 -37.7327 174 -38.0390 175 -37.8721 176 -38.1772 177 -38.2697 178 -37.2816 179 -37.6943 180 -37.3828 181 -37.2147 182 -37.8831 183 -38.1240 184 -38.1888 185 -37.7493 186 -38.3392 187 -38.3719 188 -37.7139 189 -37.7596 190 -37.6085 191 -37.8291 192 -36.8959 193 -37.0557 194 -37.3438 195 -37.5843 196 -39.8502 197 -36.8213 E-fermi : -0.4034 XC(G=0): -7.3472 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9917 2.00000 2 -22.6660 2.00000 3 -22.6624 2.00000 4 -22.6290 2.00000 5 -22.6168 2.00000 6 -22.5794 2.00000 7 -22.5694 2.00000 8 -22.5374 2.00000 9 -22.4699 2.00000 10 -22.4463 2.00000 11 -22.4042 2.00000 12 -22.4010 2.00000 13 -22.3541 2.00000 14 -22.2960 2.00000 15 -22.2250 2.00000 16 -22.1065 2.00000 17 -22.0902 2.00000 18 -21.9819 2.00000 19 -21.9346 2.00000 20 -21.9001 2.00000 21 -21.8866 2.00000 22 -21.8673 2.00000 23 -21.8018 2.00000 24 -21.7405 2.00000 25 -21.5016 2.00000 26 -20.2782 2.00000 27 -19.9561 2.00000 28 -19.8932 2.00000 29 -19.8757 2.00000 30 -19.7744 2.00000 31 -19.7377 2.00000 32 -19.7349 2.00000 33 -19.6951 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0.003512 -0.000778 12.25220 11.52292 12.64015 0.016124 0.017041 0.004095 7.76011 1.06549 10.20738 0.001500 -0.009984 0.007132 4.80663 3.83765 7.97496 0.008646 0.000632 0.001397 9.76708 5.78177 13.27369 -0.006257 0.006109 -0.002764 6.51103 8.45327 11.35202 0.004256 0.005866 0.002674 10.92117 2.79302 2.60554 0.004678 -0.000386 0.000481 11.94367 11.34893 5.04649 -0.001337 -0.007060 0.002107 1.50664 1.26262 4.57258 -0.001109 -0.002961 -0.002025 10.35315 13.37193 10.31562 -0.011433 -0.001513 -0.003575 2.27220 3.70195 10.99562 0.019797 -0.008060 0.012793 1.22806 1.01039 10.82769 0.002292 -0.001856 0.002964 4.70228 4.46501 5.12396 -0.009910 -0.011045 -0.008902 8.18064 7.47169 4.88345 0.002563 0.005467 0.003647 2.01401 8.14880 9.15029 0.007362 0.006593 0.000079 5.92022 10.65534 9.36797 0.000857 0.009219 0.005834 6.22964 1.44047 3.14793 0.009381 -0.002724 0.003284 10.52859 5.69863 9.01507 0.005135 0.001466 -0.007496 13.04174 4.93905 5.20772 -0.006313 -0.004819 0.005068 8.77492 10.92249 6.94562 0.011792 -0.008033 -0.017914 10.24417 9.73430 2.72623 0.001602 -0.002750 -0.010299 1.35168 9.94572 11.91665 0.003828 -0.004977 0.004570 1.05483 5.30610 0.48748 -0.002443 0.001142 0.002580 5.22942 10.41618 2.41212 0.000511 0.000898 0.001462 5.39875 11.68863 4.53829 -0.003497 -0.002138 0.004115 2.22518 9.29780 6.20541 -0.010647 -0.000809 0.005967 2.06841 8.01196 4.08278 0.000250 0.004817 -0.001778 6.50919 11.64873 6.71608 0.014645 -0.012336 -0.001975 7.52576 0.09916 7.73593 0.000052 0.006912 0.003079 3.60989 1.73420 8.50686 0.001644 0.002575 -0.003244 2.58923 13.23027 7.48961 -0.014802 -0.005192 0.000536 5.38996 6.21739 9.66321 0.002963 0.009900 0.001421 8.93619 3.32651 11.87183 -0.004449 -0.004590 0.004863 10.28508 7.73666 0.76840 0.002856 0.012539 0.002101 12.02159 9.48028 0.85256 0.008566 0.010548 0.009092 10.15755 11.52311 11.02703 0.003290 0.003612 -0.010985 8.42590 9.77143 10.90717 0.005362 -0.007618 0.000256 1.24196 11.88886 0.10283 0.005518 -0.000093 0.001436 1.80820 12.58647 2.41936 0.003279 -0.000266 0.006318 11.07570 13.13478 3.24410 -0.003633 0.000854 0.000625 10.51241 12.33790 0.97467 -0.001323 0.001537 -0.005136 1.47061 1.83925 7.59968 -0.002569 -0.005672 0.000098 10.92421 12.28619 7.70485 -0.004560 0.000632 -0.000360 9.80456 1.12111 11.93184 -0.006528 0.005082 0.002619 9.15285 1.90732 0.69823 -0.001884 0.002390 0.003629 13.27562 2.69416 1.64026 0.000996 -0.001430 0.000390 0.48196 1.86265 12.88711 -0.004005 -0.001473 -0.004977 8.95269 4.09735 1.17976 -0.000210 -0.001436 -0.017296 7.04529 5.28055 2.23250 -0.001161 -0.001333 -0.001257 8.49410 4.16322 6.12406 -0.000684 -0.000982 0.002955 10.38832 2.92657 5.06207 0.005996 -0.006540 0.000099 7.25421 9.14568 7.21419 -0.008764 0.000156 0.002491 3.13832 6.19325 7.17289 0.007026 0.001437 -0.003049 1.10590 10.20376 9.27784 -0.001513 0.004297 0.006479 13.42028 12.20171 9.92212 -0.013909 0.004381 -0.000105 3.58644 0.31955 11.52027 0.000261 -0.004737 0.000211 4.74820 11.73848 11.01641 0.000913 -0.012925 -0.004635 13.24025 3.37904 11.20419 0.006841 0.000109 -0.007140 11.51157 3.44416 9.41814 -0.008618 0.000838 0.003612 1.17126 5.03358 6.91170 -0.003810 -0.012196 0.012549 2.91275 4.40456 8.55101 0.006181 -0.003515 -0.003198 11.81897 7.33048 3.72408 0.003025 -0.004117 -0.003505 9.73877 8.46288 8.22691 -0.005067 0.004824 0.008151 7.79564 10.69648 2.45955 0.004081 0.005697 0.006692 6.38335 12.59830 1.73448 -0.003241 0.000918 -0.006751 7.87602 1.42145 5.00680 0.009901 -0.008247 0.003268 9.29846 13.04862 5.74299 0.012394 -0.008930 0.011745 4.03961 2.71217 3.05867 0.008007 0.004246 -0.007955 2.85209 3.46636 0.99271 0.004804 0.000466 0.000473 5.86384 1.53211 12.05337 -0.004711 -0.000811 0.004034 7.06951 0.84838 0.61545 -0.008693 0.004871 -0.000278 11.29030 6.64816 10.35146 0.002505 -0.004433 0.000738 3.75357 2.88169 12.22147 -0.006169 -0.003758 -0.002954 ----------------------------------------------------------------------------------- total drift: -0.026433 -0.029488 0.024251 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6401860210 eV energy without entropy= -1428.6888493095 energy(sigma->0) = -1428.65640712 d Force = 0.8256941E-04[ 0.710E-04, 0.941E-04] d Energy = 0.8835118E-04-0.578E-05 d Force =-0.3844922E+00[-0.384E+00,-0.384E+00] d Ewald =-0.3844916E+00-0.608E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.3493956E-04 (-0.6367594E-02) number of electron 692.0000096 magnetization augmentation part 29.5081838 magnetization free energy = -0.142864015277E+04 energy without entropy= -0.142868878894E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 2) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) :-0.1062764E-03 (-0.1342779E-03) number of electron 692.0000096 magnetization augmentation part 29.5083935 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9878 0.9878 free energy = -0.142864025905E+04 energy without entropy= -0.142868890186E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 3) --------------------------------------- eigenvalue-minimisations : 868 total energy-change (2. order) : 0.6865841E-05 (-0.3283896E-05) number of electron 692.0000096 magnetization augmentation part 29.5083935 magnetization free energy = -0.142864025218E+04 energy without entropy= -0.142868891365E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1533 2 -55.2430 3 -55.2606 4 -57.1713 5 -55.1083 6 -55.3118 7 -55.3271 8 -55.2111 9 -57.2522 10 -57.2730 11 -55.3647 12 -54.4491 13 -54.3293 14 -55.8766 15 -54.3789 16 -54.4985 17 -55.6849 18 -54.2620 19 -54.3660 20 -55.4117 21 -54.4185 22 -54.2550 23 -57.4338 24 -55.5412 25 -55.5365 26 -57.4728 27 -55.4386 28 -55.5451 29 -55.5134 30 -55.3621 31 -57.4129 32 -57.4567 33 -55.3299 34 -54.1343 35 -54.0840 36 -55.4435 37 -53.8916 38 -54.1541 39 -55.5885 40 -54.1544 41 -54.3230 42 -55.2706 43 -54.2834 44 -54.1431 45 -57.3193 46 -55.3475 47 -55.4278 48 -57.3127 49 -55.2959 50 -55.4967 51 -55.2717 52 -55.2179 53 -56.9586 54 -57.5082 55 -55.3861 56 -54.2162 57 -54.3056 58 -55.7162 59 -54.1913 60 -54.2892 61 -55.9938 62 -54.4001 63 -54.5736 64 -55.4175 65 -54.6769 66 -54.5193 67 -57.2315 68 -55.4058 69 -55.4032 70 -57.2915 71 -55.2435 72 -55.3469 73 -55.3971 74 -55.3274 75 -57.3359 76 -57.1841 77 -55.3272 78 -54.1898 79 -54.2403 80 -55.7660 81 -54.1512 82 -54.2030 83 -56.4629 84 -55.0503 85 -55.0456 86 -56.0591 87 -55.1935 88 -54.6309 89 -57.8844 90 -55.6130 91 -55.6177 92 -57.7302 93 -55.4240 94 -55.4530 95 -55.4356 96 -55.4139 97 -57.3597 98 -57.3044 99 -55.4599 100 -54.5573 101 -54.4432 102 -55.8765 103 -54.3261 104 -54.5343 105 -55.4725 106 -53.8030 107 -53.8648 108 -53.6643 109 -53.9922 110 -54.0608 111 -70.2728 112 -70.6305 113 -70.9172 114 -70.8840 115 -70.6986 116 -70.5764 117 -70.6058 118 -70.7070 119 -71.2005 120 -70.8071 121 -77.2671 122 -75.8454 123 -75.8172 124 -75.9526 125 -76.0103 126 -76.8741 127 -76.1064 128 -76.1935 129 -76.1515 130 -76.1616 131 -77.3081 132 -76.0973 133 -75.9484 134 -75.5406 135 -75.7644 136 -77.1964 137 -75.8622 138 -76.0233 139 -76.0170 140 -75.8918 141 -77.1445 142 -76.7018 143 -76.4547 144 -76.0717 145 -75.9940 146 -37.9658 147 -38.1186 148 -37.6341 149 -37.6363 150 -37.7610 151 -37.7765 152 -37.4817 153 -37.5211 154 -37.7573 155 -37.6595 156 -38.4106 157 -38.2200 158 -37.2921 159 -37.4195 160 -36.9672 161 -37.2898 162 -37.3461 163 -37.4356 164 -37.5879 165 -37.4530 166 -38.2958 167 -38.1355 168 -37.2497 169 -37.7260 170 -37.4171 171 -37.4447 172 -37.6388 173 -37.7322 174 -38.0383 175 -37.8722 176 -38.1741 177 -38.2702 178 -37.2815 179 -37.6940 180 -37.3812 181 -37.2138 182 -37.8827 183 -38.1256 184 -38.1903 185 -37.7497 186 -38.3378 187 -38.3685 188 -37.7138 189 -37.7592 190 -37.6082 191 -37.8279 192 -36.8940 193 -37.0570 194 -37.3447 195 -37.5813 196 -39.8494 197 -36.8186 E-fermi : -0.4035 XC(G=0): -7.3471 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9915 2.00000 2 -22.6665 2.00000 3 -22.6609 2.00000 4 -22.6286 2.00000 5 -22.6169 2.00000 6 -22.5798 2.00000 7 -22.5683 2.00000 8 -22.5371 2.00000 9 -22.4696 2.00000 10 -22.4465 2.00000 11 -22.4052 2.00000 12 -22.4023 2.00000 13 -22.3533 2.00000 14 -22.2965 2.00000 15 -22.2262 2.00000 16 -22.1061 2.00000 17 -22.0909 2.00000 18 -21.9812 2.00000 19 -21.9354 2.00000 20 -21.9014 2.00000 21 -21.8863 2.00000 22 -21.8702 2.00000 23 -21.8023 2.00000 24 -21.7425 2.00000 25 -21.5048 2.00000 26 -20.2786 2.00000 27 -19.9562 2.00000 28 -19.8932 2.00000 29 -19.8758 2.00000 30 -19.7751 2.00000 31 -19.7384 2.00000 32 -19.7357 2.00000 33 -19.6955 2.00000 34 -19.6525 2.00000 35 -19.3843 2.00000 36 -18.1665 2.00000 37 -18.1058 2.00000 38 -17.9775 2.00000 39 -17.9314 2.00000 40 -17.7556 2.00000 41 -17.2841 2.00000 42 -17.1359 2.00000 43 -17.1201 2.00000 44 -16.9796 2.00000 45 -16.9094 2.00000 46 -16.8510 2.00000 47 -16.7680 2.00000 48 -16.6921 2.00000 49 -16.5952 2.00000 50 -16.4091 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2.00000 101 -11.1685 2.00000 102 -11.0740 2.00000 103 -11.0450 2.00000 104 -10.9953 2.00000 105 -10.9791 2.00000 106 -10.9001 2.00000 107 -10.8361 2.00000 108 -10.6930 2.00000 109 -10.6533 2.00000 110 -10.5736 2.00000 111 -10.5508 2.00000 112 -10.5338 2.00000 113 -10.4242 2.00000 114 -10.3802 2.00000 115 -10.3406 2.00000 116 -10.2711 2.00000 117 -10.2672 2.00000 118 -10.2053 2.00000 119 -10.1879 2.00000 120 -10.1078 2.00000 121 -10.0566 2.00000 122 -10.0064 2.00000 123 -9.9206 2.00000 124 -9.8026 2.00000 125 -9.7131 2.00000 126 -9.5763 2.00000 127 -9.4756 2.00000 128 -9.4216 2.00000 129 -9.3313 2.00000 130 -9.2210 2.00000 131 -9.1776 2.00000 132 -9.1170 2.00000 133 -9.1016 2.00000 134 -9.0451 2.00000 135 -8.9530 2.00000 136 -8.8628 2.00000 137 -8.8197 2.00000 138 -8.8029 2.00000 139 -8.7910 2.00000 140 -8.7098 2.00000 141 -8.6993 2.00000 142 -8.4682 2.00000 143 -8.4040 2.00000 144 -8.3518 2.00000 145 -8.2863 2.00000 146 -8.1418 2.00000 147 -8.1069 2.00000 148 -8.0805 2.00000 149 -8.0108 2.00000 150 -7.9025 2.00000 151 -7.8651 2.00000 152 -7.8465 2.00000 153 -7.7989 2.00000 154 -7.7836 2.00000 155 -7.7114 2.00000 156 -7.6726 2.00000 157 -7.6276 2.00000 158 -7.5758 2.00000 159 -7.5285 2.00000 160 -7.4258 2.00000 161 -7.3925 2.00000 162 -7.3449 2.00000 163 -7.2983 2.00000 164 -7.2158 2.00000 165 -7.1966 2.00000 166 -7.1597 2.00000 167 -7.1430 2.00000 168 -7.1217 2.00000 169 -7.1171 2.00000 170 -7.1009 2.00000 171 -7.0559 2.00000 172 -7.0331 2.00000 173 -7.0234 2.00000 174 -7.0039 2.00000 175 -6.9642 2.00000 176 -6.9369 2.00000 177 -6.9140 2.00000 178 -6.8908 2.00000 179 -6.8560 2.00000 180 -6.8228 2.00000 181 -6.8155 2.00000 182 -6.7983 2.00000 183 -6.7498 2.00000 184 -6.7417 2.00000 185 -6.6906 2.00000 186 -6.6863 2.00000 187 -6.6628 2.00000 188 -6.6374 2.00000 189 -6.5907 2.00000 190 -6.5720 2.00000 191 -6.5245 2.00000 192 -6.4801 2.00000 193 -6.4612 2.00000 194 -6.4405 2.00000 195 -6.3999 2.00000 196 -6.3832 2.00000 197 -6.3795 2.00000 198 -6.3575 2.00000 199 -6.3376 2.00000 200 -6.2963 2.00000 201 -6.2712 2.00000 202 -6.2259 2.00000 203 -6.1962 2.00000 204 -6.1813 2.00000 205 -6.1466 2.00000 206 -6.1287 2.00000 207 -6.1070 2.00000 208 -6.0994 2.00000 209 -6.0526 2.00000 210 -6.0252 2.00000 211 -6.0051 2.00000 212 -5.9946 2.00000 213 -5.9529 2.00000 214 -5.9442 2.00000 215 -5.9207 2.00000 216 -5.9076 2.00000 217 -5.8911 2.00000 218 -5.8697 2.00000 219 -5.8526 2.00000 220 -5.8299 2.00000 221 -5.7976 2.00000 222 -5.7698 2.00000 223 -5.7547 2.00000 224 -5.7133 2.00000 225 -5.6912 2.00000 226 -5.6825 2.00000 227 -5.6389 2.00000 228 -5.6182 2.00000 229 -5.5791 2.00000 230 -5.5524 2.00000 231 -5.5331 2.00000 232 -5.5189 2.00000 233 -5.5164 2.00000 234 -5.4617 2.00000 235 -5.4488 2.00000 236 -5.4012 2.00000 237 -5.3794 2.00000 238 -5.3572 2.00000 239 -5.3273 2.00000 240 -5.3096 2.00000 241 -5.2871 2.00000 242 -5.2573 2.00000 243 -5.2415 2.00000 244 -5.2066 2.00000 245 -5.1912 2.00000 246 -5.1791 2.00000 247 -5.1208 2.00000 248 -5.1046 2.00000 249 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0.003 -0.069 0.045 0.035 0.027 0.130 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3788.92981 178.65914 -2971.66875 -173.31236 2247.76531 1135.53736 Hartree 6036.73725 9716.00718 6524.25088 -301.70359 1146.70415 219.62527 E(xc) -2772.58925 -2774.18917 -2772.10819 1.00951 5.76437 4.90923 Local -10881.01782-18614.26470-12240.65304 502.12055 -3323.94219 -1275.10746 n-local -1259.87332 -1258.73886 -1257.85436 -8.26894 0.15908 -5.23731 augment 137.10574 139.37640 140.81022 -0.36062 2.29652 0.23386 Kinetic 11612.61499 11700.77038 11662.05963 -17.03754 -80.18501 -75.40179 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- 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=-0.7689616E+00[-0.769E+00,-0.769E+00] d Ewald =-0.7689610E+00-0.599E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.2201142E-03 (-0.1396627E-01) number of electron 692.0000097 magnetization augmentation part 29.5076581 magnetization free energy = -0.142864047916E+04 energy without entropy= -0.142868912777E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 2) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) :-0.2303788E-03 (-0.2929238E-03) number of electron 692.0000097 magnetization augmentation part 29.5078049 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9750 0.9750 free energy = -0.142864070954E+04 energy without entropy= -0.142868944569E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 3) --------------------------------------- eigenvalue-minimisations : 1052 total energy-change (2. order) : 0.1654887E-04 (-0.8311838E-05) number of electron 692.0000097 magnetization augmentation part 29.5077854 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4869 0.9714 2.0023 free energy = -0.142864069299E+04 energy without entropy= -0.142868942807E+04 -------------------------------------------------------------------------------------------------------- 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-75.44202 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.2693789 -16.5597243 -19.3980958 2.4022264 -1.4265908 4.5282761 in kB -13.2193675 -10.7999896 -12.6511305 1.5666940 -0.9303999 2.9532699 external PRESSURE = -12.2234959 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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12.21257 -0.000009 0.008746 -0.004821 10.56898 1.49597 12.60900 0.003274 -0.004089 -0.007441 10.20127 1.94490 0.40575 -0.002471 -0.002138 -0.005482 11.17121 2.41173 1.29432 -0.005954 0.005421 -0.000021 12.51748 2.37456 0.92252 -0.003859 -0.000296 0.000879 12.89314 1.90198 13.13835 -0.004775 -0.001514 0.000358 9.77463 3.41072 3.05487 -0.002180 -0.003783 0.001695 8.82523 4.05902 2.25756 0.000363 0.000078 0.000552 7.76174 4.74275 2.85428 0.000641 0.005798 -0.001181 7.63597 4.78386 4.24141 -0.006615 -0.008487 -0.000864 8.58030 4.11763 5.03577 -0.004706 0.012258 -0.001068 9.63789 3.43181 4.45136 -0.003973 0.001924 0.003131 5.40250 5.41248 5.41186 -0.009348 -0.004141 0.006564 5.12655 6.55538 6.35794 -0.008844 -0.002212 0.004578 6.23588 7.40934 6.34580 -0.001081 0.012035 0.012122 7.18236 6.91563 5.32145 -0.006464 0.009316 0.005281 6.37914 8.49454 7.20799 0.014260 -0.000701 -0.005150 5.30868 8.70670 8.06552 -0.005232 -0.009752 -0.012538 4.15537 7.92040 8.02899 -0.004083 -0.001572 -0.000500 4.03281 6.81147 7.18718 -0.000059 0.006385 -0.006335 3.15159 8.54973 8.93623 0.009796 -0.005995 -0.005465 5.10851 9.81207 9.03327 0.002045 0.006429 -0.002399 3.04660 10.84584 10.00322 0.012010 -0.000898 0.002042 1.68267 11.00395 9.73357 0.001370 0.002008 0.002096 1.01775 12.17691 10.08377 -0.007230 -0.013299 -0.004804 1.72343 13.25701 10.62248 -0.005280 -0.022371 -0.011898 3.05341 13.05553 11.00729 -0.000064 0.010257 0.004296 3.70759 11.85608 10.72443 -0.002161 0.009096 0.008665 1.49998 3.64272 10.03189 0.005392 0.002846 0.003043 0.09595 3.07505 10.19290 0.003803 -0.004174 0.012704 12.56794 3.60893 9.20999 0.010694 -0.000262 0.001736 12.96254 4.32942 8.13392 0.001839 0.001020 -0.000995 0.90074 4.54889 7.85015 -0.009220 0.002267 -0.001286 1.86039 4.19290 8.73405 -0.001027 -0.002988 -0.003640 11.07977 5.90709 7.93557 0.003428 -0.004862 -0.008258 10.87260 7.03623 7.02264 -0.004711 0.002953 -0.004804 11.51402 6.75175 5.80827 0.004583 -0.005846 -0.007085 12.29702 5.50316 5.98970 -0.001253 0.003414 0.000581 11.38845 7.57936 4.69485 0.001495 -0.005927 -0.005497 10.63169 8.72644 4.91185 -0.001933 0.008452 -0.006464 10.10963 9.05725 6.16410 0.002600 -0.007347 0.009149 10.18893 8.21904 7.26445 -0.002727 0.002416 0.016561 9.33224 10.30586 6.04075 0.000956 -0.013535 -0.001465 10.09991 9.71247 3.93420 0.000347 0.001745 -0.008197 8.61774 11.74316 4.15844 0.008285 0.007557 0.007529 7.82435 11.63538 3.01210 -0.006628 0.007364 0.001677 7.03842 12.71162 2.59745 0.003463 0.001180 0.003068 7.04896 0.36229 3.34199 0.008217 -0.019531 -0.001949 7.88695 0.48289 4.45600 0.003335 -0.001967 0.002963 8.67098 12.95506 4.86007 0.002547 0.006791 0.004036 5.60039 1.72676 1.94983 0.005405 -0.006340 0.015926 4.41781 2.46226 2.06633 -0.007972 0.008962 0.012342 3.76691 2.87739 0.90741 0.010874 -0.001114 0.001723 4.27803 2.55324 13.11748 -0.013942 -0.001970 -0.006839 5.45587 1.81136 13.02526 -0.014243 0.010629 0.006546 6.13670 1.40437 0.70150 0.015299 -0.006146 -0.014559 12.07443 6.90246 10.96147 0.002179 0.006867 -0.004429 3.39097 8.54749 1.85279 0.005570 0.005433 0.005400 6.18608 2.16156 8.85036 0.008214 0.012390 0.012490 8.41646 7.47744 12.33735 -0.005810 0.001485 0.003641 13.38612 13.07729 4.38986 0.003897 0.000872 0.005404 12.27736 1.06275 10.89614 0.005317 -0.001941 -0.000097 6.71456 5.66301 4.90321 -0.010815 0.007448 0.005348 3.75082 9.72050 9.46931 0.005141 -0.010400 -0.011212 12.04387 5.06995 7.33666 0.007375 -0.012156 -0.000269 9.30833 10.62185 4.67849 -0.001649 -0.007729 -0.003198 3.79777 11.17717 6.72127 0.008591 -0.006258 -0.021271 12.20116 4.88811 12.12203 -0.003036 -0.014382 0.002899 12.53159 9.00717 10.08233 0.004276 -0.008434 0.000458 3.09203 6.30133 2.47313 -0.000330 0.005103 0.005118 3.31887 10.53917 0.60739 -0.000521 -0.005316 -0.000248 12.25306 11.52326 12.63970 0.004499 0.007608 0.002722 7.75987 1.06549 10.20911 -0.004932 -0.001257 -0.001898 4.80783 3.83813 7.97492 -0.000429 -0.000480 -0.005606 9.76709 5.78249 13.27369 0.004621 -0.000020 0.004543 6.51153 8.45362 11.35026 0.006142 0.005270 0.007641 10.92070 2.79328 2.60511 0.006688 -0.002065 -0.004699 11.94319 11.34878 5.04642 0.004494 0.000266 0.001434 1.50666 1.26220 4.57251 0.002601 -0.000020 -0.005426 10.35238 13.37232 10.31543 0.007775 0.004492 -0.008582 2.27355 3.70059 10.99439 0.000437 -0.004773 -0.009214 1.22793 1.01024 10.82778 -0.013090 0.008798 -0.000430 4.70166 4.46501 5.12371 -0.005094 -0.010556 -0.009632 8.18041 7.47164 4.88415 0.005368 0.003346 -0.000805 2.01337 8.14907 9.15030 -0.009264 -0.001530 0.002139 5.91965 10.65573 9.36718 -0.006372 -0.004135 0.001913 6.23107 1.44087 3.14852 -0.006991 0.008858 -0.020411 10.52859 5.69845 9.01514 0.001481 -0.000164 0.001130 13.04112 4.93871 5.20720 -0.005442 -0.004163 0.008005 8.77510 10.92169 6.94597 -0.005179 0.012410 0.010349 10.24416 9.73376 2.72663 -0.002526 -0.000038 0.007849 1.35210 9.94506 11.91667 0.004212 0.005510 0.000728 1.05492 5.30643 0.48867 -0.001047 -0.003090 0.005680 5.22971 10.41668 2.41191 -0.004874 -0.000023 0.010549 5.39892 11.68896 4.53837 0.000242 0.002191 0.007559 2.22485 9.29919 6.20555 -0.008715 -0.000732 0.003237 2.06753 8.01346 4.08301 -0.000257 0.002622 -0.003198 6.51003 11.64910 6.71693 0.011443 -0.012052 -0.003304 7.52628 0.09935 7.73658 0.004489 0.007000 0.002635 3.60974 1.73425 8.50696 0.002720 0.007334 -0.001233 2.58972 13.23068 7.48960 -0.014655 -0.004480 0.000366 5.39125 6.21832 9.66248 0.007463 0.002592 0.003401 8.93595 3.32654 11.87271 -0.011762 0.002198 0.000843 10.28479 7.73773 0.76913 0.001480 0.008642 0.002611 12.02144 9.48086 0.85299 0.004292 0.011391 0.005409 10.15897 11.52254 11.02549 0.002507 0.002988 -0.009891 8.42705 9.77078 10.90595 0.003743 -0.007400 -0.001734 1.24195 11.88859 0.10300 0.009425 -0.001695 -0.002496 1.80839 12.58553 2.41964 -0.004685 0.000346 0.003592 11.07525 13.13489 3.24391 0.002858 -0.002284 -0.005759 10.51254 12.33815 0.97427 -0.005432 0.000641 -0.007864 1.47052 1.83902 7.59950 0.000518 -0.003441 -0.000178 10.92392 12.28647 7.70484 -0.004077 0.001474 -0.001759 9.80372 1.12124 11.93147 -0.004622 0.006020 0.003658 9.15224 1.90770 0.69753 -0.006652 0.002792 0.006541 13.27504 2.69399 1.64000 0.001068 -0.001151 0.000436 0.48157 1.86231 12.88686 -0.007354 -0.001293 -0.004692 8.95204 4.09763 1.17933 -0.000722 -0.001469 -0.017298 7.04464 5.28048 2.23211 -0.000877 -0.001088 0.000587 8.49383 4.16320 6.12391 -0.000026 -0.001301 -0.003176 10.38795 2.92677 5.06143 0.008207 -0.007925 0.001587 7.25323 9.14587 7.21431 -0.011488 -0.002542 0.002008 3.13789 6.19298 7.17239 0.000718 -0.000451 -0.001539 1.10512 10.20365 9.27740 -0.002964 0.003416 0.005294 13.41948 12.20134 9.92182 -0.007070 0.006759 0.001635 3.58589 0.31934 11.51962 0.002275 -0.002900 0.001832 4.74784 11.73857 11.01615 -0.007769 -0.014457 -0.008370 13.24142 3.37856 11.20385 0.003915 0.003756 -0.000374 11.51191 3.44408 9.41865 -0.009766 0.002657 0.002173 1.17074 5.03304 6.91133 0.000241 -0.004087 -0.004291 2.91295 4.40371 8.54953 0.005429 -0.003803 -0.004421 11.81931 7.33008 3.72437 -0.002612 -0.000969 0.006024 9.73912 8.46270 8.22767 0.001928 0.000339 -0.009287 7.79540 10.69628 2.46003 0.003570 -0.000166 0.002193 6.38378 12.59805 1.73466 0.001511 0.004847 0.000027 7.87703 1.42104 5.00729 0.009770 -0.000551 0.006309 9.29909 13.04829 5.74397 0.000317 -0.011585 -0.004469 4.04127 2.71276 3.05958 0.007667 0.003487 -0.009803 2.85239 3.46654 0.99417 0.003744 0.001159 -0.000301 5.86258 1.53106 12.05320 -0.003634 -0.001419 0.005330 7.06946 0.84781 0.61499 -0.013145 0.006870 0.001954 11.29081 6.64722 10.35168 0.002170 -0.006955 0.001922 3.75255 2.88123 12.22226 0.000591 -0.007166 0.006719 ----------------------------------------------------------------------------------- total drift: -0.020652 -0.028702 0.046327 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6406927294 eV energy without entropy= -1428.6894678109 energy(sigma->0) = -1428.65695109 d Force = 0.4122790E-03[ 0.224E-03, 0.601E-03] d Energy = 0.4405465E-03-0.283E-04 d Force =-0.3615538E+00[-0.362E+00,-0.361E+00] d Ewald =-0.3615542E+00 0.352E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000441 1 .order -0.000412 -0.000601 -0.000224 (g-gl).g = 0.204E-02 g.g = 0.223E-02 gl.gl = 0.228E-02 g(Force) = 0.223E-02 g(Stress)= 0.000E+00 ortho =-0.419E-04 gamma = 0.89623 trial = 0.27431 opt step = 0.43701 (harmonic = 0.43701) maximal distance =0.00166238 next E = -1428.640731 (d E = -0.00048) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.2611517E-04 (-0.4976808E-02) number of electron 692.0000098 magnetization augmentation part 29.5073474 magnetization free energy = -0.142864071911E+04 energy without entropy= -0.142868949193E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 2) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) :-0.8721992E-04 (-0.1079260E-03) number of electron 692.0000098 magnetization augmentation part 29.5074540 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9472 0.9472 free energy = -0.142864080633E+04 energy without entropy= -0.142868963584E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 3) --------------------------------------- eigenvalue-minimisations : 756 total energy-change (2. order) : 0.6307397E-05 (-0.2598887E-05) number of electron 692.0000098 magnetization augmentation part 29.5074540 magnetization free energy = -0.142864080002E+04 energy without entropy= -0.142868963317E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1543 2 -55.2437 3 -55.2617 4 -57.1725 5 -55.1087 6 -55.3127 7 -55.3282 8 -55.2115 9 -57.2525 10 -57.2719 11 -55.3632 12 -54.4484 13 -54.3277 14 -55.8765 15 -54.3776 16 -54.4977 17 -55.6849 18 -54.2622 19 -54.3657 20 -55.4117 21 -54.4187 22 -54.2552 23 -57.4333 24 -55.5408 25 -55.5358 26 -57.4733 27 -55.4385 28 -55.5449 29 -55.5131 30 -55.3622 31 -57.4132 32 -57.4554 33 -55.3302 34 -54.1351 35 -54.0853 36 -55.4441 37 -53.8927 38 -54.1541 39 -55.5883 40 -54.1537 41 -54.3232 42 -55.2710 43 -54.2840 44 -54.1431 45 -57.3198 46 -55.3477 47 -55.4281 48 -57.3135 49 -55.2963 50 -55.4975 51 -55.2723 52 -55.2179 53 -56.9585 54 -57.5086 55 -55.3867 56 -54.2166 57 -54.3057 58 -55.7162 59 -54.1915 60 -54.2897 61 -55.9933 62 -54.4001 63 -54.5737 64 -55.4177 65 -54.6769 66 -54.5190 67 -57.2317 68 -55.4056 69 -55.4023 70 -57.2921 71 -55.2428 72 -55.3464 73 -55.3964 74 -55.3267 75 -57.3357 76 -57.1807 77 -55.3248 78 -54.1885 79 -54.2392 80 -55.7642 81 -54.1491 82 -54.2011 83 -56.4639 84 -55.0525 85 -55.0470 86 -56.0600 87 -55.1939 88 -54.6330 89 -57.8853 90 -55.6126 91 -55.6168 92 -57.7287 93 -55.4242 94 -55.4525 95 -55.4345 96 -55.4140 97 -57.3596 98 -57.3043 99 -55.4595 100 -54.5574 101 -54.4436 102 -55.8768 103 -54.3257 104 -54.5345 105 -55.4735 106 -53.8039 107 -53.8659 108 -53.6654 109 -53.9931 110 -54.0620 111 -70.2756 112 -70.6301 113 -70.9178 114 -70.8817 115 -70.7008 116 -70.5781 117 -70.6091 118 -70.7022 119 -71.1982 120 -70.8064 121 -77.2683 122 -75.8454 123 -75.8173 124 -75.9535 125 -76.0077 126 -76.8740 127 -76.1047 128 -76.1955 129 -76.1537 130 -76.1596 131 -77.3079 132 -76.0967 133 -75.9493 134 -75.5382 135 -75.7623 136 -77.1950 137 -75.8609 138 -76.0239 139 -76.0211 140 -75.8860 141 -77.1447 142 -76.7055 143 -76.4523 144 -76.0743 145 -75.9937 146 -37.9681 147 -38.1193 148 -37.6312 149 -37.6409 150 -37.7624 151 -37.7768 152 -37.4781 153 -37.5205 154 -37.7582 155 -37.6586 156 -38.4085 157 -38.2178 158 -37.2956 159 -37.4187 160 -36.9687 161 -37.2915 162 -37.3460 163 -37.4320 164 -37.5851 165 -37.4540 166 -38.2999 167 -38.1324 168 -37.2496 169 -37.7278 170 -37.4179 171 -37.4440 172 -37.6371 173 -37.7325 174 -38.0361 175 -37.8716 176 -38.1744 177 -38.2729 178 -37.2829 179 -37.6895 180 -37.3823 181 -37.2101 182 -37.8887 183 -38.1246 184 -38.1972 185 -37.7499 186 -38.3346 187 -38.3650 188 -37.7169 189 -37.7545 190 -37.6109 191 -37.8213 192 -36.8974 193 -37.0576 194 -37.3446 195 -37.5846 196 -39.8523 197 -36.8170 E-fermi : -0.4038 XC(G=0): -7.3472 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9939 2.00000 2 -22.6652 2.00000 3 -22.6630 2.00000 4 -22.6298 2.00000 5 -22.6166 2.00000 6 -22.5799 2.00000 7 -22.5668 2.00000 8 -22.5396 2.00000 9 -22.4704 2.00000 10 -22.4472 2.00000 11 -22.4037 2.00000 12 -22.4011 2.00000 13 -22.3532 2.00000 14 -22.2954 2.00000 15 -22.2259 2.00000 16 -22.1055 2.00000 17 -22.0914 2.00000 18 -21.9846 2.00000 19 -21.9352 2.00000 20 -21.8993 2.00000 21 -21.8847 2.00000 22 -21.8661 2.00000 23 -21.7973 2.00000 24 -21.7408 2.00000 25 -21.4933 2.00000 26 -20.2777 2.00000 27 -19.9578 2.00000 28 -19.8921 2.00000 29 -19.8778 2.00000 30 -19.7764 2.00000 31 -19.7378 2.00000 32 -19.7365 2.00000 33 -19.6960 2.00000 34 -19.6497 2.00000 35 -19.3849 2.00000 36 -18.1663 2.00000 37 -18.1055 2.00000 38 -17.9777 2.00000 39 -17.9314 2.00000 40 -17.7564 2.00000 41 -17.2852 2.00000 42 -17.1351 2.00000 43 -17.1194 2.00000 44 -16.9793 2.00000 45 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0.002973 0.005723 10.92057 2.79336 2.60496 0.005937 -0.001846 -0.005874 11.94302 11.34871 5.04640 0.006474 0.004544 0.001229 1.50668 1.26205 4.57247 0.003369 -0.000615 -0.006018 10.35208 13.37245 10.31536 0.016207 0.009167 -0.011254 2.27411 3.70009 10.99404 -0.010918 -0.006846 -0.027151 1.22788 1.01021 10.82783 -0.017870 0.010025 -0.001993 4.70138 4.46494 5.12358 0.000969 -0.002050 -0.007832 8.18035 7.47165 4.88439 0.003990 0.001261 0.000295 2.01320 8.14919 9.15029 -0.020594 -0.004876 0.003751 5.91948 10.65591 9.36694 -0.012679 -0.010981 -0.003062 6.23156 1.44102 3.14869 -0.008579 0.010349 -0.026308 10.52861 5.69840 9.01513 -0.001023 -0.001228 0.006408 13.04088 4.93858 5.20705 -0.005927 -0.004663 0.007192 8.77520 10.92138 6.94602 -0.015306 0.023373 0.027578 10.24416 9.73356 2.72672 -0.004369 0.000219 0.016719 1.35225 9.94483 11.91668 0.004325 0.008589 -0.000321 1.05494 5.30653 0.48910 -0.000408 -0.003949 0.006991 5.22981 10.41686 2.41185 -0.007010 -0.000552 0.013847 5.39896 11.68905 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9.80342 1.12131 11.93136 -0.004673 0.005900 0.003183 9.15202 1.90784 0.69731 -0.008273 0.002929 0.007316 13.27485 2.69393 1.63992 0.001186 -0.000931 0.000960 0.48141 1.86218 12.88676 -0.008510 -0.001319 -0.004447 8.95182 4.09773 1.17910 -0.001241 -0.001603 -0.014540 7.04441 5.28045 2.23198 -0.001238 -0.000741 0.001015 8.49374 4.16318 6.12387 0.000033 -0.001241 -0.005584 10.38785 2.92681 5.06121 0.008085 -0.007803 0.001780 7.25285 9.14592 7.21436 -0.010322 -0.001952 0.001891 3.13776 6.19289 7.17221 -0.002312 -0.001176 -0.000758 1.10485 10.20363 9.27727 -0.003979 0.002307 0.004532 13.41916 12.20124 9.92172 -0.002878 0.007074 0.002516 3.58570 0.31925 11.51940 0.003662 -0.000438 0.003443 4.74771 11.73855 11.01604 -0.010824 -0.014803 -0.009433 13.24185 3.37839 11.20371 0.002331 0.005186 0.004442 11.51198 3.44405 9.41884 -0.007475 0.003656 0.001159 1.17056 5.03282 6.91124 0.001872 -0.000581 -0.011789 2.91304 4.40340 8.54901 0.003620 -0.004556 -0.004914 11.81943 7.32993 3.72447 -0.004575 0.000096 0.009464 9.73924 8.46265 8.22793 0.003822 -0.001136 -0.013567 7.79533 10.69623 2.46021 0.002919 -0.003424 -0.000230 6.38391 12.59796 1.73470 0.004438 0.006664 0.004372 7.87741 1.42087 5.00747 0.009666 0.002960 0.007774 9.29934 13.04815 5.74433 -0.005017 -0.012087 -0.011180 4.04188 2.71297 3.05985 0.006049 0.004366 -0.006847 2.85251 3.46660 0.99468 0.004069 0.001017 -0.000204 5.86213 1.53069 12.05315 -0.003802 -0.001629 0.006227 7.06939 0.84765 0.61483 -0.010401 0.004876 0.001882 11.29099 6.64688 10.35176 0.001642 -0.008087 0.002249 3.75219 2.88105 12.22253 0.001629 -0.007848 0.008741 ----------------------------------------------------------------------------------- total drift: -0.019099 -0.020366 0.023824 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6408000205 eV energy without entropy= -1428.6896331667 energy(sigma->0) = -1428.65707774 d Force = 0.9271808E-04[ 0.527E-04, 0.133E-03] d Energy = 0.1072911E-03-0.146E-04 d Force =-0.2146541E+00[-0.215E+00,-0.215E+00] d Ewald =-0.2146538E+00-0.315E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.2772675E-03 (-0.9097362E-02) number of electron 692.0000098 magnetization augmentation part 29.5071787 magnetization free energy = -0.142864108360E+04 energy without entropy= -0.142868992833E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 2) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) :-0.1576002E-03 (-0.2007626E-03) number of electron 692.0000098 magnetization augmentation part 29.5072200 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9728 0.9728 free energy = -0.142864124120E+04 energy without entropy= -0.142869011650E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 3) --------------------------------------- eigenvalue-minimisations : 1044 total energy-change (2. order) : 0.1165853E-04 (-0.6054198E-05) number of electron 692.0000098 magnetization augmentation part 29.5071955 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4768 0.9948 1.9588 free energy = -0.142864122954E+04 energy without entropy= -0.142869010557E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 4) --------------------------------------- eigenvalue-minimisations : 684 total energy-change (2. order) : 0.1103603E-05 (-0.2412256E-05) number of electron 692.0000098 magnetization augmentation part 29.5071955 magnetization free energy = -0.142864122843E+04 energy without entropy= -0.142869010338E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2438 3 -55.2620 4 -57.1732 5 -55.1089 6 -55.3126 7 -55.3284 8 -55.2114 9 -57.2518 10 -57.2714 11 -55.3612 12 -54.4469 13 -54.3258 14 -55.8761 15 -54.3760 16 -54.4964 17 -55.6858 18 -54.2632 19 -54.3663 20 -55.4123 21 -54.4196 22 -54.2565 23 -57.4336 24 -55.5407 25 -55.5360 26 -57.4732 27 -55.4386 28 -55.5450 29 -55.5136 30 -55.3620 31 -57.4133 32 -57.4558 33 -55.3310 34 -54.1362 35 -54.0864 36 -55.4452 37 -53.8937 38 -54.1548 39 -55.5877 40 -54.1532 41 -54.3228 42 -55.2708 43 -54.2841 44 -54.1432 45 -57.3198 46 -55.3475 47 -55.4281 48 -57.3132 49 -55.2964 50 -55.4971 51 -55.2715 52 -55.2173 53 -56.9585 54 -57.5069 55 -55.3862 56 -54.2161 57 -54.3055 58 -55.7159 59 -54.1914 60 -54.2894 61 -55.9938 62 -54.4010 63 -54.5741 64 -55.4182 65 -54.6776 66 -54.5201 67 -57.2319 68 -55.4051 69 -55.4022 70 -57.2926 71 -55.2421 72 -55.3459 73 -55.3960 74 -55.3257 75 -57.3347 76 -57.1811 77 -55.3254 78 -54.1884 79 -54.2394 80 -55.7640 81 -54.1498 82 -54.2017 83 -56.4639 84 -55.0510 85 -55.0468 86 -56.0597 87 -55.1928 88 -54.6318 89 -57.8850 90 -55.6133 91 -55.6172 92 -57.7283 93 -55.4247 94 -55.4532 95 -55.4353 96 -55.4145 97 -57.3590 98 -57.3058 99 -55.4611 100 -54.5589 101 -54.4453 102 -55.8778 103 -54.3271 104 -54.5352 105 -55.4740 106 -53.8029 107 -53.8657 108 -53.6651 109 -53.9931 110 -54.0612 111 -70.2758 112 -70.6290 113 -70.9178 114 -70.8831 115 -70.7002 116 -70.5760 117 -70.6090 118 -70.7026 119 -71.1983 120 -70.8075 121 -77.2692 122 -75.8435 123 -75.8188 124 -75.9523 125 -76.0081 126 -76.8722 127 -76.1061 128 -76.1953 129 -76.1525 130 -76.1598 131 -77.3095 132 -76.0974 133 -75.9486 134 -75.5404 135 -75.7643 136 -77.1941 137 -75.8608 138 -76.0244 139 -76.0172 140 -75.8887 141 -77.1450 142 -76.7044 143 -76.4521 144 -76.0708 145 -75.9972 146 -37.9667 147 -38.1190 148 -37.6298 149 -37.6420 150 -37.7633 151 -37.7745 152 -37.4767 153 -37.5174 154 -37.7553 155 -37.6586 156 -38.4097 157 -38.2203 158 -37.2953 159 -37.4202 160 -36.9701 161 -37.2917 162 -37.3440 163 -37.4318 164 -37.5847 165 -37.4529 166 -38.2998 167 -38.1323 168 -37.2496 169 -37.7266 170 -37.4173 171 -37.4439 172 -37.6346 173 -37.7326 174 -38.0367 175 -37.8707 176 -38.1779 177 -38.2715 178 -37.2818 179 -37.6899 180 -37.3844 181 -37.2113 182 -37.8900 183 -38.1218 184 -38.1971 185 -37.7483 186 -38.3362 187 -38.3680 188 -37.7166 189 -37.7560 190 -37.6117 191 -37.8221 192 -36.9004 193 -37.0562 194 -37.3429 195 -37.5885 196 -39.8525 197 -36.8198 E-fermi : -0.4036 XC(G=0): -7.3472 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9924 2.00000 2 -22.6670 2.00000 3 -22.6622 2.00000 4 -22.6301 2.00000 5 -22.6174 2.00000 6 -22.5789 2.00000 7 -22.5670 2.00000 8 -22.5391 2.00000 9 -22.4699 2.00000 10 -22.4472 2.00000 11 -22.4037 2.00000 12 -22.4004 2.00000 13 -22.3516 2.00000 14 -22.2939 2.00000 15 -22.2246 2.00000 16 -22.1071 2.00000 17 -22.0898 2.00000 18 -21.9838 2.00000 19 -21.9350 2.00000 20 -21.8997 2.00000 21 -21.8843 2.00000 22 -21.8659 2.00000 23 -21.8015 2.00000 24 -21.7400 2.00000 25 -21.4989 2.00000 26 -20.2776 2.00000 27 -19.9585 2.00000 28 -19.8927 2.00000 29 -19.8780 2.00000 30 -19.7759 2.00000 31 -19.7375 2.00000 32 -19.7357 2.00000 33 -19.6952 2.00000 34 -19.6494 2.00000 35 -19.3843 2.00000 36 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augment 137.10640 139.37586 140.80526 -0.35973 2.29648 0.23058 Kinetic 11612.55672 11700.78497 11661.73234 -17.16907 -80.11665 -75.54692 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.4086945 -16.5690530 -19.3829299 2.3615313 -1.3999322 4.5476327 in kB -13.3102270 -10.8060737 -12.6412395 1.5401533 -0.9130136 2.9658939 external PRESSURE = -12.2525134 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 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0.104E-11 -.994E+01 -.405E+01 -.596E+02 -.220E-01 -.136E-01 -.232E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.61882 6.01257 11.87834 0.003734 -0.014577 0.007934 0.30906 6.71832 12.47876 -0.002450 0.001098 -0.001537 0.39227 7.99169 11.89700 -0.005722 -0.004704 -0.000988 12.78179 8.10127 10.86606 0.001682 0.001430 0.005304 1.31218 8.93949 12.33069 -0.000005 -0.005333 -0.004371 2.12246 8.53070 13.38360 -0.000176 -0.006717 0.003490 2.04929 7.25005 0.48020 -0.000672 0.005332 -0.003184 1.14804 6.29186 0.03234 -0.007405 -0.004093 0.003013 2.89370 7.22782 1.70221 0.005756 0.003949 0.000686 3.01238 9.36667 0.75338 0.001079 -0.002258 0.003753 3.65667 9.13223 3.12249 0.001752 0.003578 0.003603 4.59491 10.15413 3.25592 -0.000223 -0.001195 0.001408 4.68614 10.87228 4.44991 -0.010424 -0.008198 0.000574 3.83282 10.54707 5.50262 -0.000353 -0.005693 -0.019455 2.89978 9.51013 5.37642 0.004706 0.003799 -0.000181 2.81145 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0.001983 0.000899 -0.014282 2.91321 4.40297 8.54832 0.000461 -0.004961 -0.005426 11.81951 7.32976 3.72474 -0.002947 -0.000821 0.004410 9.73943 8.46257 8.22803 0.000297 0.000310 -0.005992 7.79529 10.69611 2.46043 0.002601 -0.000340 0.001402 6.38414 12.59797 1.73480 0.005558 0.007758 0.005891 7.87800 1.42072 5.00779 0.008361 0.003593 0.006166 9.29956 13.04779 5.74459 -0.004247 -0.010478 -0.008897 4.04269 2.71329 3.06006 -0.000192 0.008100 0.005447 2.85270 3.46669 0.99528 0.006372 -0.000179 -0.000606 5.86154 1.53023 12.05319 -0.006223 0.000376 0.009271 7.06915 0.84753 0.61468 0.002654 -0.002791 -0.001319 11.29124 6.64636 10.35189 0.002419 -0.007556 0.002124 3.75179 2.88072 12.22299 -0.002142 -0.005514 0.003285 ----------------------------------------------------------------------------------- total drift: -0.017400 -0.027851 0.038212 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6412284335 eV energy without entropy= -1428.6901033846 energy(sigma->0) = -1428.65752008 d Force = 0.4126988E-03[ 0.226E-03, 0.599E-03] d Energy = 0.4284130E-03-0.157E-04 d Force =-0.3353041E+00[-0.336E+00,-0.335E+00] d Ewald =-0.3353038E+00-0.293E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000428 1 .order -0.000413 -0.000599 -0.000226 (g-gl).g = 0.140E-02 g.g = 0.175E-02 gl.gl = 0.223E-02 g(Force) = 0.175E-02 g(Stress)= 0.000E+00 ortho = 0.324E-03 gamma = 0.62712 trial = 0.30685 opt step = 0.49289 (harmonic = 0.49289) maximal distance =0.00132467 next E = -1428.641281 (d E = -0.00048) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.3094042E-04 (-0.3380668E-02) number of electron 692.0000098 magnetization augmentation part 29.5071111 magnetization free energy = -0.142864126048E+04 energy without entropy= -0.142869013489E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 2) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) :-0.6160797E-04 (-0.7644815E-04) number of electron 692.0000098 magnetization augmentation part 29.5071081 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9476 0.9476 free energy = -0.142864132209E+04 energy without entropy= -0.142869021863E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 3) --------------------------------------- eigenvalue-minimisations : 684 total energy-change (2. order) : 0.4548652E-05 (-0.1886950E-05) number of electron 692.0000098 magnetization augmentation part 29.5071081 magnetization free energy = -0.142864131754E+04 energy without entropy= -0.142869021141E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1535 2 -55.2441 3 -55.2620 4 -57.1728 5 -55.1086 6 -55.3124 7 -55.3284 8 -55.2115 9 -57.2512 10 -57.2719 11 -55.3602 12 -54.4463 13 -54.3251 14 -55.8760 15 -54.3751 16 -54.4955 17 -55.6860 18 -54.2634 19 -54.3664 20 -55.4121 21 -54.4194 22 -54.2566 23 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-.231E-13 -.863E-12 -.622E-12 -.100E+02 -.403E+01 -.597E+02 0.173E-01 -.447E-02 0.330E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.61899 6.01244 11.87854 -0.001528 -0.024312 0.008188 0.30920 6.71816 12.47901 -0.005220 0.004459 -0.004479 0.39234 7.99152 11.89714 -0.003242 -0.003998 0.000946 12.78190 8.10110 10.86621 0.002194 -0.002746 0.005483 1.31233 8.93934 12.33080 -0.002160 -0.001931 -0.007454 2.12255 8.53072 13.38375 -0.000414 -0.007912 0.002564 2.04933 7.25011 0.48039 0.001423 0.006168 0.000063 1.14812 6.29189 0.03267 -0.008249 -0.006070 0.003645 2.89369 7.22802 1.70244 0.006868 0.002298 0.004417 3.01244 9.36682 0.75344 -0.001052 -0.011686 0.005822 3.65663 9.13243 3.12250 0.003176 0.006612 0.007057 4.59490 10.15427 3.25602 0.002670 0.000957 -0.000261 4.68638 10.87251 4.44991 -0.023073 -0.016894 0.008206 3.83285 10.54727 5.50282 0.001243 -0.012003 -0.034468 2.89958 9.51026 5.37660 0.014409 0.011487 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10.05714 0.028286 0.015296 -0.011783 0.04156 1.49961 10.19302 0.001703 -0.008658 0.005776 11.91884 1.48228 12.21199 0.000457 0.003809 -0.007850 10.56831 1.49604 12.60837 0.000785 0.002910 0.000031 10.20047 1.94524 0.40509 -0.001469 -0.001311 -0.003956 11.17042 2.41218 1.29375 0.000291 0.001666 -0.004787 12.51679 2.37461 0.92215 -0.001619 -0.001144 -0.001183 12.89248 1.90186 13.13802 -0.003892 0.001859 0.001588 9.77425 3.41099 3.05440 -0.001948 -0.003962 0.002544 8.82469 4.05925 2.25714 0.000063 0.003529 -0.012363 7.76120 4.74315 2.85406 0.005091 -0.001804 -0.004971 7.63530 4.78386 4.24121 -0.008572 0.001108 -0.001330 8.57986 4.11817 5.03540 0.002687 0.000163 0.003218 9.63744 3.43213 4.45093 0.002772 -0.001352 0.004442 5.40182 5.41211 5.41179 -0.012945 0.001740 0.006558 5.12570 6.55526 6.35792 0.002569 0.000923 -0.000179 6.23506 7.40959 6.34616 0.003946 -0.010120 -0.010337 7.18187 6.91564 5.32176 -0.000964 0.016650 0.006443 6.37847 8.49469 7.20789 -0.006432 -0.006699 0.000907 5.30762 8.70669 8.06497 0.004607 -0.002161 -0.009135 4.15443 7.92037 8.02842 -0.001649 0.005684 0.003480 4.03200 6.81165 7.18677 -0.005780 -0.005988 -0.010433 3.15109 8.54959 8.93565 -0.022176 -0.005923 0.007366 5.10803 9.81236 9.03265 -0.016662 -0.014440 -0.010431 3.04607 10.84582 10.00299 0.004134 -0.005174 -0.003513 1.68190 11.00385 9.73311 0.010768 -0.004933 0.003110 1.01686 12.17651 10.08333 -0.010409 -0.005212 -0.002637 1.72269 13.25640 10.62205 -0.001869 0.003567 -0.001320 3.05279 13.05564 11.00699 -0.009255 -0.004430 -0.002424 3.70689 11.85618 10.72435 0.000396 -0.001866 0.001672 1.50077 3.64195 10.03105 -0.005608 -0.003933 -0.020438 0.09648 3.07446 10.19295 0.007899 0.009367 -0.011497 12.56847 3.60903 9.21015 -0.008544 -0.004431 0.005402 12.96281 4.32918 8.13365 -0.009799 -0.003957 0.006276 0.90037 4.54840 7.84927 0.008151 -0.005045 0.007705 1.86055 4.19191 8.73244 0.002565 -0.004017 0.010267 11.07979 5.90691 7.93547 0.004773 -0.017857 0.005835 10.87248 7.03584 7.02272 -0.002223 0.002649 -0.004830 11.51404 6.75117 5.80830 -0.007406 0.008831 -0.002853 12.29677 5.50294 5.98967 0.001535 -0.006439 0.001865 11.38833 7.57888 4.69508 -0.003883 0.005093 -0.004819 10.63151 8.72636 4.91197 0.011645 -0.016871 0.007618 10.10979 9.05681 6.16460 0.002518 -0.007406 0.002879 10.18900 8.21866 7.26507 0.004123 0.000586 -0.000076 9.33244 10.30511 6.04114 -0.020650 0.013627 0.032156 10.09999 9.71206 3.93447 -0.006969 0.003163 0.020317 8.61811 11.74281 4.15917 -0.005547 0.011902 -0.000179 7.82431 11.63528 3.01249 0.013232 -0.000004 0.019457 7.03918 12.71182 2.59775 -0.006106 -0.008711 -0.011034 7.05018 0.36208 3.34219 -0.004459 0.012568 0.001845 7.88794 0.48281 4.45635 -0.000294 -0.001618 0.002293 8.67136 12.95489 4.86080 0.011952 -0.008037 0.004878 5.60127 1.72679 1.95051 -0.002675 -0.001643 -0.024723 4.41840 2.46275 2.06738 0.024613 -0.009542 -0.014706 3.76742 2.87746 0.90851 -0.003467 0.005412 -0.002016 4.27729 2.55287 13.11811 -0.005327 -0.006537 0.010523 5.45498 1.81081 13.02562 -0.004168 0.001593 -0.004004 6.13705 1.40368 0.70109 -0.029515 0.020258 0.021386 12.07505 6.90136 10.96168 0.009196 0.007012 0.004163 3.39123 8.54836 1.85341 -0.003720 -0.008058 -0.013498 6.18699 2.16206 8.85117 0.000183 -0.003788 -0.000766 8.41680 7.47804 12.33655 -0.007118 -0.009099 0.000574 13.38605 13.07712 4.38993 -0.001925 -0.005421 -0.000466 12.27693 1.06314 10.89552 -0.005406 -0.004276 0.001834 6.71390 5.66304 4.90332 -0.007229 0.005565 0.002340 3.75045 9.72031 9.46867 -0.005632 0.002537 -0.001284 12.04416 5.06949 7.33645 -0.010829 0.000578 0.007493 9.30829 10.62129 4.67938 -0.003614 -0.001622 -0.019608 3.79821 11.17734 6.72098 0.011442 0.019163 0.015552 12.20176 4.88715 12.12300 0.007184 0.011038 -0.001334 12.53198 9.00596 10.08246 0.004894 -0.005348 0.000404 3.09157 6.30258 2.47507 -0.003495 0.012202 -0.002273 3.31874 10.53942 0.60748 0.004172 0.013469 -0.003474 12.25407 11.52384 12.63935 -0.010515 -0.009732 -0.003822 7.75941 1.06548 10.21085 0.004275 -0.020272 0.006320 4.80903 3.83862 7.97463 0.009730 -0.004930 0.001033 9.76727 5.78321 13.27387 -0.014517 0.006767 -0.011438 6.51229 8.45412 11.34869 0.008403 0.005130 0.003094 10.92046 2.79347 2.60453 -0.004502 0.003396 0.001197 11.94285 11.34868 5.04639 -0.002104 -0.007723 -0.003466 1.50678 1.26176 4.57226 -0.003897 -0.006590 0.001904 10.35189 13.37291 10.31494 -0.020623 -0.006540 -0.003335 2.27490 3.69899 10.99273 0.015016 -0.002933 0.002861 1.22735 1.01039 10.82786 -0.008168 -0.014576 -0.006350 4.70088 4.46474 5.12315 0.000509 -0.003023 -0.006787 8.18035 7.47170 4.88486 -0.009570 -0.006345 0.005446 2.01239 8.14930 9.15037 0.020549 0.005854 -0.006083 5.91884 10.65599 9.36641 0.007637 0.010615 0.005597 6.23229 1.44157 3.14839 0.014982 -0.013211 -0.002924 10.52863 5.69826 9.01527 0.007988 0.001165 -0.011027 13.04029 4.93822 5.20692 0.000356 -0.007511 0.000102 8.77504 10.92135 6.94676 0.012813 -0.009390 -0.015656 10.24406 9.73320 2.72729 -0.000511 0.002825 -0.021140 1.35266 9.94460 11.91671 0.003638 0.000695 0.002340 1.05498 5.30664 0.49007 0.000862 -0.002888 0.007988 5.22982 10.41718 2.41208 -0.007424 -0.001585 0.013628 5.39913 11.68939 4.53871 0.015388 0.017626 0.008162 2.22421 9.30056 6.20582 -0.016406 -0.005270 0.010300 2.06663 8.01504 4.08312 0.003696 0.005347 -0.005757 6.51123 11.64910 6.71768 -0.000155 -0.000506 0.001071 7.52694 0.09976 7.73732 -0.010764 0.004686 -0.000516 3.60968 1.73456 8.50702 0.014185 0.002045 -0.004738 2.58973 13.23094 7.48960 -0.003911 -0.000338 0.001785 5.39279 6.21933 9.66185 0.003623 0.001414 -0.000296 8.93532 3.32665 11.87363 -0.003327 -0.001620 0.006454 10.28454 7.73906 0.76996 -0.000990 0.004846 0.000981 12.02142 9.48182 0.85360 0.003973 0.009742 0.006917 10.16048 11.52206 11.02361 0.003359 0.005500 -0.010647 8.42832 9.76986 10.90466 0.005405 -0.005018 -0.005113 1.24226 11.88826 0.10308 0.002983 0.000717 0.002762 1.80839 12.58460 2.42003 -0.008857 0.001139 0.001783 11.07491 13.13492 3.24353 0.008797 -0.003437 -0.009517 10.51247 12.33841 0.97361 0.000564 0.000869 -0.006543 1.47046 1.83870 7.59931 0.002763 -0.001089 -0.000069 10.92350 12.28682 7.70478 -0.001142 0.004656 -0.002412 9.80273 1.12157 11.93122 -0.004485 0.004483 0.000330 9.15140 1.90818 0.69705 -0.004152 0.002200 0.004599 13.27451 2.69379 1.63977 -0.002241 -0.002197 -0.001593 0.48092 1.86192 12.88647 -0.008548 -0.001312 -0.003487 8.95137 4.09786 1.17834 -0.002693 -0.001674 0.001506 7.04396 5.28037 2.23175 -0.002540 0.001229 0.000432 8.49356 4.16313 6.12365 -0.000943 0.000641 -0.005489 10.38785 2.92670 5.06084 0.000039 -0.001829 -0.002411 7.25187 9.14598 7.21450 0.004844 0.007819 0.001054 3.13746 6.19270 7.17185 -0.002255 0.000677 -0.000262 1.10424 10.20365 9.27714 -0.002574 -0.000038 0.003607 13.41849 12.20120 9.92158 -0.003887 0.005496 0.001933 3.58542 0.31906 11.51905 0.004456 0.007066 0.006807 4.74720 11.73816 11.01560 -0.006988 -0.011636 -0.006168 13.24272 3.37820 11.20354 -0.000799 0.006378 0.012814 11.51194 3.44410 9.41923 0.008265 0.006602 -0.002066 1.17025 5.03239 6.91077 0.002052 0.001463 -0.015614 2.91331 4.40271 8.54790 -0.001421 -0.005621 -0.005905 11.81955 7.32965 3.72489 -0.001919 -0.001461 0.001437 9.73955 8.46252 8.22810 -0.001692 0.001102 -0.001349 7.79527 10.69604 2.46056 0.002405 0.001423 0.002520 6.38427 12.59797 1.73487 0.006162 0.008398 0.006673 7.87836 1.42063 5.00799 0.007780 0.003811 0.005266 9.29969 13.04758 5.74475 -0.003829 -0.009578 -0.007457 4.04318 2.71348 3.06019 -0.003628 0.010413 0.012756 2.85282 3.46675 0.99564 0.007854 -0.000879 -0.000609 5.86119 1.52996 12.05321 -0.007790 0.001265 0.011129 7.06900 0.84746 0.61459 0.010374 -0.007486 -0.003161 11.29138 6.64604 10.35197 0.002798 -0.007358 0.002066 3.75154 2.88052 12.22327 -0.004685 -0.004268 0.000040 ----------------------------------------------------------------------------------- total drift: -0.024246 -0.024004 0.025689 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6413175369 eV energy without entropy= -1428.6902114074 energy(sigma->0) = -1428.65761549 d Force = 0.8310413E-04[ 0.291E-04, 0.137E-03] d Energy = 0.8910334E-04-0.600E-05 d Force =-0.2036425E+00[-0.204E+00,-0.204E+00] d Ewald =-0.2036430E+00 0.408E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.2496861E-03 (-0.7520521E-02) number of electron 692.0000099 magnetization augmentation part 29.5071717 magnetization free energy = -0.142864157177E+04 energy without entropy= -0.142869047412E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 2) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) :-0.1213412E-03 (-0.1580973E-03) number of electron 692.0000099 magnetization augmentation part 29.5070885 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9604 0.9604 free energy = -0.142864169311E+04 energy without entropy= -0.142869053592E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 3) --------------------------------------- eigenvalue-minimisations : 956 total energy-change (2. order) : 0.8095740E-05 (-0.4506985E-05) number of electron 692.0000099 magnetization augmentation part 29.5070885 magnetization free energy = -0.142864168502E+04 energy without entropy= -0.142869056640E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2439 3 -55.2617 4 -57.1720 5 -55.1085 6 -55.3120 7 -55.3280 8 -55.2115 9 -57.2513 10 -57.2716 11 -55.3603 12 -54.4461 13 -54.3255 14 -55.8758 15 -54.3758 16 -54.4954 17 -55.6859 18 -54.2634 19 -54.3661 20 -55.4117 21 -54.4193 22 -54.2568 23 -57.4345 24 -55.5418 25 -55.5369 26 -57.4731 27 -55.4390 28 -55.5453 29 -55.5142 30 -55.3624 31 -57.4132 32 -57.4567 33 -55.3304 34 -54.1361 35 -54.0865 36 -55.4452 37 -53.8944 38 -54.1548 39 -55.5870 40 -54.1530 41 -54.3223 42 -55.2705 43 -54.2837 44 -54.1432 45 -57.3196 46 -55.3482 47 -55.4285 48 -57.3132 49 -55.2966 50 -55.4974 51 -55.2722 52 -55.2179 53 -56.9585 54 -57.5063 55 -55.3859 56 -54.2163 57 -54.3058 58 -55.7157 59 -54.1906 60 -54.2884 61 -55.9935 62 -54.4017 63 -54.5741 64 -55.4179 65 -54.6772 66 -54.5200 67 -57.2322 68 -55.4054 69 -55.4029 70 -57.2920 71 -55.2417 72 -55.3457 73 -55.3967 74 -55.3261 75 -57.3352 76 -57.1807 77 -55.3258 78 -54.1890 79 -54.2409 80 -55.7642 81 -54.1505 82 -54.2019 83 -56.4638 84 -55.0503 85 -55.0467 86 -56.0597 87 -55.1927 88 -54.6317 89 -57.8846 90 -55.6136 91 -55.6174 92 -57.7291 93 -55.4247 94 -55.4535 95 -55.4363 96 -55.4148 97 -57.3594 98 -57.3054 99 -55.4614 100 -54.5590 101 -54.4458 102 -55.8787 103 -54.3285 104 -54.5360 105 -55.4741 106 -53.8022 107 -53.8649 108 -53.6642 109 -53.9923 110 -54.0604 111 -70.2732 112 -70.6294 113 -70.9176 114 -70.8840 115 -70.6984 116 -70.5750 117 -70.6063 118 -70.7030 119 -71.1998 120 -70.8069 121 -77.2684 122 -75.8451 123 -75.8167 124 -75.9520 125 -76.0087 126 -76.8728 127 -76.1076 128 -76.1949 129 -76.1524 130 -76.1612 131 -77.3086 132 -76.0977 133 -75.9485 134 -75.5411 135 -75.7646 136 -77.1913 137 -75.8621 138 -76.0240 139 -76.0176 140 -75.8887 141 -77.1458 142 -76.7036 143 -76.4527 144 -76.0722 145 -75.9958 146 -37.9640 147 -38.1197 148 -37.6302 149 -37.6407 150 -37.7624 151 -37.7721 152 -37.4760 153 -37.5162 154 -37.7527 155 -37.6567 156 -38.4118 157 -38.2239 158 -37.2930 159 -37.4208 160 -36.9709 161 -37.2919 162 -37.3428 163 -37.4330 164 -37.5846 165 -37.4509 166 -38.2978 167 -38.1348 168 -37.2503 169 -37.7255 170 -37.4152 171 -37.4431 172 -37.6334 173 -37.7332 174 -38.0373 175 -37.8685 176 -38.1804 177 -38.2722 178 -37.2817 179 -37.6935 180 -37.3848 181 -37.2127 182 -37.8895 183 -38.1191 184 -38.1957 185 -37.7471 186 -38.3386 187 -38.3725 188 -37.7141 189 -37.7584 190 -37.6119 191 -37.8268 192 -36.9015 193 -37.0551 194 -37.3412 195 -37.5888 196 -39.8493 197 -36.8211 E-fermi : -0.4033 XC(G=0): -7.3472 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9924 2.00000 2 -22.6675 2.00000 3 -22.6608 2.00000 4 -22.6300 2.00000 5 -22.6170 2.00000 6 -22.5800 2.00000 7 -22.5674 2.00000 8 -22.5383 2.00000 9 -22.4706 2.00000 10 -22.4465 2.00000 11 -22.4043 2.00000 12 -22.3996 2.00000 13 -22.3516 2.00000 14 -22.2937 2.00000 15 -22.2247 2.00000 16 -22.1072 2.00000 17 -22.0909 2.00000 18 -21.9831 2.00000 19 -21.9351 2.00000 20 -21.9000 2.00000 21 -21.8840 2.00000 22 -21.8667 2.00000 23 -21.8011 2.00000 24 -21.7408 2.00000 25 -21.5018 2.00000 26 -20.2787 2.00000 27 -19.9587 2.00000 28 -19.8937 2.00000 29 -19.8769 2.00000 30 -19.7746 2.00000 31 -19.7383 2.00000 32 -19.7344 2.00000 33 -19.6933 2.00000 34 -19.6490 2.00000 35 -19.3827 2.00000 36 -18.1671 2.00000 37 -18.1071 2.00000 38 -17.9785 2.00000 39 -17.9320 2.00000 40 -17.7564 2.00000 41 -17.2854 2.00000 42 -17.1342 2.00000 43 -17.1186 2.00000 44 -16.9799 2.00000 45 -16.9076 2.00000 46 -16.8489 2.00000 47 -16.7667 2.00000 48 -16.6907 2.00000 49 -16.5938 2.00000 50 -16.4060 2.00000 51 -16.0252 2.00000 52 -15.9588 2.00000 53 -15.8620 2.00000 54 -15.7564 2.00000 55 -15.6261 2.00000 56 -15.3680 2.00000 57 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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 -3791.40392 177.69615 -2966.55430 -171.58520 2246.25120 1139.60512 Hartree 6036.48725 9716.05255 6526.16463 -300.66682 1145.59642 222.27554 E(xc) -2772.57630 -2774.17384 -2772.06968 1.01273 5.76178 4.91622 Local -10878.65425-18613.53283-12247.26439 499.38896 -3321.32589 -1281.64284 n-local -1259.78161 -1258.66678 -1257.85714 -8.26003 0.16272 -5.22933 augment 137.10859 139.37658 140.80316 -0.35836 2.29448 0.22889 Kinetic 11612.54410 11700.82366 11661.63267 -17.18638 -80.12178 -75.60866 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.4617505 -16.6101346 -19.3306756 2.3448964 -1.3810818 4.5449371 in kB -13.3448292 -10.8328664 -12.6071601 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-0.002262 0.004636 1.22697 1.01031 10.82781 -0.002373 -0.022521 -0.005780 4.70062 4.46460 5.12284 -0.001335 -0.003116 -0.004892 8.18024 7.47166 4.88517 -0.006056 -0.002873 0.004270 2.01219 8.14943 9.15034 0.013216 0.001780 -0.004888 5.91858 10.65616 9.36619 0.000619 0.002875 0.002298 6.23285 1.44170 3.14820 0.018337 -0.014232 0.004229 10.52874 5.69820 9.01521 0.006813 -0.001057 -0.007143 13.03998 4.93795 5.20686 0.002522 -0.008297 -0.001558 8.77511 10.92122 6.94698 0.008970 -0.006248 -0.010434 10.24400 9.73304 2.72736 -0.001023 0.002431 -0.012012 1.35291 9.94449 11.91675 0.002928 -0.003545 0.003223 1.05501 5.30667 0.49067 0.001005 -0.002803 0.008340 5.22974 10.41733 2.41235 -0.003636 -0.000229 0.008817 5.39940 11.68977 4.53897 0.008295 0.009342 0.007171 2.22375 9.30097 6.20605 -0.010776 -0.003394 0.004536 2.06635 8.01566 4.08308 0.003443 0.005072 -0.005906 6.51168 11.64905 6.71794 -0.002600 0.000863 0.001820 7.52706 0.09998 7.73759 -0.009169 0.004104 -0.001000 3.60984 1.73473 8.50699 0.015716 0.001726 -0.005020 2.58963 13.23101 7.48963 0.003159 0.001619 0.002574 5.39341 6.21970 9.66165 0.000198 0.002382 -0.002857 8.93500 3.32669 11.87402 0.000820 -0.004310 0.008806 10.28445 7.73960 0.77028 -0.001579 0.006720 -0.002144 12.02147 9.48231 0.85391 0.001297 0.008491 0.004781 10.16106 11.52197 11.02279 0.004844 0.002695 -0.007175 8.42884 9.76946 10.90414 0.006539 -0.002855 -0.006852 1.24245 11.88814 0.10313 0.002501 0.001301 0.003548 1.80826 12.58429 2.42020 -0.004038 0.001694 0.003205 11.07492 13.13487 3.24325 0.007424 -0.002186 -0.007509 10.51243 12.33851 0.97326 0.005171 0.001397 -0.004495 1.47048 1.83857 7.59924 -0.001398 -0.004037 0.000262 10.92334 12.28701 7.70472 -0.005521 0.001124 -0.002608 9.80231 1.12177 11.93116 -0.003397 0.003640 -0.001037 9.15103 1.90839 0.69697 -0.000330 0.001557 0.002222 13.27430 2.69369 1.63968 -0.003794 -0.002826 -0.002654 0.48056 1.86176 12.88627 -0.006978 -0.001188 -0.002760 8.95110 4.09792 1.17795 -0.002758 -0.001546 0.005118 7.04369 5.28034 2.23163 -0.002273 0.001663 0.000408 8.49346 4.16311 6.12347 -0.001573 0.001728 -0.002219 10.38786 2.92662 5.06061 -0.002904 0.000489 -0.003390 7.25141 9.14610 7.21459 0.007499 0.008706 0.000692 3.13728 6.19260 7.17166 -0.003912 -0.000099 -0.000702 1.10389 10.20366 9.27711 -0.000575 -0.000781 0.003569 13.41808 12.20125 9.92153 -0.006709 0.003423 0.000974 3.58533 0.31904 11.51895 0.001044 0.005945 0.005279 4.74685 11.73782 11.01529 -0.001924 -0.009380 -0.003173 13.24317 3.37817 11.20360 0.000468 0.005163 0.010325 11.51201 3.44419 9.41941 0.009757 0.006317 -0.001537 1.17011 5.03218 6.91035 0.000744 -0.001068 -0.010417 2.91343 4.40228 8.54724 -0.003335 -0.006282 -0.005431 11.81959 7.32949 3.72513 -0.000439 -0.002063 -0.004180 9.73970 8.46247 8.22817 -0.004247 0.001959 0.005067 7.79527 10.69596 2.46077 0.003663 0.005551 0.006886 6.38454 12.59807 1.73504 0.002662 0.006927 0.001161 7.87895 1.42055 5.00833 0.006582 0.002069 0.002810 9.29984 13.04717 5.74489 0.001101 -0.007600 -0.000026 4.04383 2.71387 3.06052 -0.002181 0.009390 0.010722 2.85307 3.46682 0.99614 0.006322 0.000430 0.000198 5.86060 1.52958 12.05337 -0.007716 0.001261 0.009550 7.06891 0.84727 0.61442 0.006061 -0.004778 -0.003015 11.29162 6.64551 10.35211 0.006759 -0.004470 0.004096 3.75115 2.88019 12.22366 -0.007037 -0.003400 -0.001827 ----------------------------------------------------------------------------------- total drift: -0.021650 -0.019891 0.023086 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6416850171 eV energy without entropy= -1428.6905664041 energy(sigma->0) = -1428.65797881 d Force = 0.3686011E-03[ 0.282E-03, 0.455E-03] d Energy = 0.3674802E-03 0.112E-05 d Force =-0.5621992E+00[-0.562E+00,-0.562E+00] d Ewald =-0.5621992E+00 0.465E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000367 1 .order -0.000369 -0.000455 -0.000282 (g-gl).g = 0.192E-02 g.g = 0.174E-02 gl.gl = 0.175E-02 g(Force) = 0.174E-02 g(Stress)= 0.000E+00 ortho = 0.156E-03 gamma = 1.09884 trial = 0.23822 opt step = 0.62774 (harmonic = 0.62774) maximal distance =0.00182076 next E = -1428.641917 (d E = -0.00060) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.8626681E-04 (-0.2011467E-01) number of electron 692.0000099 magnetization augmentation part 29.5072217 magnetization free energy = -0.142864160685E+04 energy without entropy= -0.142869042378E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 2) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) :-0.3212629E-03 (-0.4216432E-03) number of electron 692.0000099 magnetization augmentation part 29.5071003 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9808 0.9808 free energy = -0.142864192811E+04 energy without entropy= -0.142869068261E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 3) --------------------------------------- eigenvalue-minimisations : 1052 total energy-change (2. order) : 0.2183226E-04 (-0.1235361E-04) number of electron 692.0000099 magnetization augmentation part 29.5070631 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4563 0.9745 1.9380 free energy = -0.142864190628E+04 energy without entropy= -0.142869068869E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 4) --------------------------------------- eigenvalue-minimisations : 980 total energy-change (2. order) :-0.2270972E-06 (-0.5888804E-05) number of electron 692.0000099 magnetization augmentation part 29.5070631 magnetization free energy = -0.142864190650E+04 energy without entropy= -0.142869056348E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2436 3 -55.2617 4 -57.1709 5 -55.1092 6 -55.3120 7 -55.3280 8 -55.2114 9 -57.2517 10 -57.2719 11 -55.3612 12 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-37.6324 173 -37.7318 174 -38.0383 175 -37.8675 176 -38.1837 177 -38.2729 178 -37.2807 179 -37.6959 180 -37.3851 181 -37.2151 182 -37.8896 183 -38.1192 184 -38.1936 185 -37.7468 186 -38.3405 187 -38.3757 188 -37.7108 189 -37.7617 190 -37.6100 191 -37.8305 192 -36.8987 193 -37.0552 194 -37.3410 195 -37.5852 196 -39.8460 197 -36.8212 E-fermi : -0.4024 XC(G=0): -7.3471 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9938 2.00000 2 -22.6676 2.00000 3 -22.6623 2.00000 4 -22.6294 2.00000 5 -22.6176 2.00000 6 -22.5826 2.00000 7 -22.5648 2.00000 8 -22.5371 2.00000 9 -22.4719 2.00000 10 -22.4456 2.00000 11 -22.4048 2.00000 12 -22.3999 2.00000 13 -22.3528 2.00000 14 -22.2939 2.00000 15 -22.2267 2.00000 16 -22.1051 2.00000 17 -22.0939 2.00000 18 -21.9827 2.00000 19 -21.9358 2.00000 20 -21.9001 2.00000 21 -21.8838 2.00000 22 -21.8678 2.00000 23 -21.7953 2.00000 24 -21.7440 2.00000 25 -21.5018 2.00000 26 -20.2801 2.00000 27 -19.9583 2.00000 28 -19.8948 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5.76190 4.91705 Local -10878.59776-18613.18510-12249.62162 498.68425 -3320.73567 -1283.70585 n-local -1259.76515 -1258.65683 -1257.86190 -8.25040 0.16749 -5.23018 augment 137.11192 139.37953 140.80136 -0.35698 2.29306 0.22781 Kinetic 11612.52777 11700.90864 11661.57472 -17.20320 -80.13662 -75.63164 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.4618782 -16.6569604 -19.2376956 2.3245863 -1.3750345 4.5050878 in kB -13.3449125 -10.8634054 -12.5465200 1.5160583 -0.8967757 2.9381468 external PRESSURE = -12.2516126 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 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0.127E-02 ----------------------------------------------------------------------------------------------- 0.102E+02 0.389E+01 0.597E+02 0.508E-12 -.121E-11 0.153E-12 -.101E+02 -.391E+01 -.596E+02 -.410E-01 -.200E-01 -.335E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.61958 6.01120 11.87953 0.005684 0.025908 -0.011234 0.30956 6.71768 12.47981 -0.004920 -0.006835 0.005312 0.39252 7.99076 11.89770 0.010963 0.011198 0.005430 12.78235 8.10036 10.86694 0.002603 -0.017815 0.002997 1.31280 8.93872 12.33096 -0.004088 0.003662 -0.005985 2.12289 8.53058 13.38438 -0.005533 0.004618 -0.013880 2.04953 7.25050 0.48106 0.000366 -0.017729 0.012574 1.14814 6.29182 0.03403 -0.002279 0.004776 -0.003562 2.89385 7.22882 1.70342 -0.003487 0.004618 -0.009024 3.01262 9.36702 0.75384 0.001670 0.007341 -0.004955 3.65657 9.13338 3.12274 -0.002364 0.000039 0.005887 4.59497 10.15483 3.25639 0.000337 -0.000968 0.001583 4.68653 10.87287 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0.049534 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6419065037 eV energy without entropy= -1428.6905634846 energy(sigma->0) = -1428.65812550 d Force = 0.1870351E-03[-0.875E-04, 0.462E-03] d Energy = 0.2214866E-03-0.345E-04 d Force =-0.9184909E+00[-0.918E+00,-0.919E+00] d Ewald =-0.9184898E+00-0.112E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1661838E-03 (-0.7887406E-02) number of electron 692.0000100 magnetization augmentation part 29.5070845 magnetization free energy = -0.142864207246E+04 energy without entropy= -0.142869078916E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 2) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) :-0.1360970E-03 (-0.1719258E-03) number of electron 692.0000100 magnetization augmentation part 29.5069076 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9534 0.9534 free energy = -0.142864220856E+04 energy without entropy= -0.142869088854E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 3) --------------------------------------- eigenvalue-minimisations : 932 total energy-change (2. order) : 0.8108385E-05 (-0.4523998E-05) number of electron 692.0000100 magnetization augmentation part 29.5069076 magnetization free energy = -0.142864220045E+04 energy without entropy= -0.142869090549E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1543 2 -55.2444 3 -55.2622 4 -57.1705 5 -55.1091 6 -55.3123 7 -55.3282 8 -55.2122 9 -57.2520 10 -57.2725 11 -55.3623 12 -54.4472 13 -54.3276 14 -55.8770 15 -54.3792 16 -54.4973 17 -55.6859 18 -54.2636 19 -54.3654 20 -55.4111 21 -54.4191 22 -54.2574 23 -57.4347 24 -55.5421 25 -55.5372 26 -57.4727 27 -55.4387 28 -55.5451 29 -55.5142 30 -55.3620 31 -57.4128 32 -57.4565 33 -55.3296 34 -54.1359 35 -54.0861 36 -55.4450 37 -53.8942 38 -54.1543 39 -55.5865 40 -54.1529 41 -54.3215 42 -55.2701 43 -54.2829 44 -54.1433 45 -57.3191 46 -55.3490 47 -55.4293 48 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0.003 -0.069 0.045 0.035 0.027 0.130 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3791.75591 177.37843 -2964.22627 -171.16953 2245.84978 1141.24875 Hartree 6036.71917 9716.36961 6527.30687 -300.31819 1145.13935 223.62385 E(xc) -2772.58043 -2774.17697 -2772.06400 1.01331 5.76197 4.91807 Local -10878.59036-18613.64324-12250.58957 498.57684 -3320.40620 -1284.65828 n-local -1259.76472 -1258.65282 -1257.86164 -8.25502 0.16205 -5.22652 augment 137.11169 139.37555 140.80005 -0.35589 2.29164 0.22716 Kinetic 11612.56616 11700.87294 11661.57202 -17.19010 -80.15469 -75.65879 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.4800153 -16.6621250 -19.2481624 2.3014182 -1.3560964 4.4742257 in kB -13.3567412 -10.8667737 -12.5533463 1.5009485 -0.8844245 2.9180191 external PRESSURE = -12.2589538 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.506E+02 -.119E+02 -.774E+02 0.541E+02 0.131E+02 0.797E+02 -.352E+01 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-0.004836 -0.001787 12.51579 2.37463 0.92164 0.001485 0.000109 -0.002431 12.89137 1.90180 13.13760 -0.004422 0.002993 -0.007696 9.77357 3.41114 3.05391 -0.005686 0.004589 -0.005490 8.82406 4.05970 2.25608 0.004302 -0.001767 0.004097 7.76075 4.74361 2.85351 -0.004972 -0.003273 -0.000145 7.63399 4.78386 4.24089 0.002859 0.012448 0.001680 8.57941 4.11894 5.03501 0.001887 -0.009858 -0.006574 9.63699 3.43249 4.45063 0.002421 -0.000144 -0.004953 5.40025 5.41172 5.41203 0.007488 0.005936 -0.010637 5.12465 6.55510 6.35788 0.003071 -0.001380 -0.006317 6.23421 7.40951 6.34622 -0.003889 -0.010326 -0.006895 7.18098 6.91639 5.32253 -0.004439 -0.022373 -0.010042 6.37751 8.49451 7.20767 -0.005075 -0.003195 -0.001832 5.30639 8.70651 8.06377 -0.005861 0.013042 0.014651 4.15305 7.92049 8.02780 0.002537 -0.007833 -0.011148 4.03073 6.81175 7.18573 -0.006184 0.002069 0.007908 3.14996 8.54927 8.93513 0.004437 0.012090 0.003138 5.10687 9.81244 9.03149 0.002635 -0.001527 -0.002547 3.04573 10.84556 10.00255 -0.013576 0.002643 -0.002192 1.68144 11.00349 9.73271 -0.006513 -0.006987 -0.000190 1.01526 12.17568 10.08266 0.016453 0.007599 0.006464 1.72151 13.25560 10.62130 -0.007324 0.015235 0.004844 3.05158 13.05567 11.00656 0.001519 -0.007011 0.000848 3.70592 11.85620 10.72435 -0.008530 -0.016121 -0.013140 1.50183 3.64078 10.02926 0.004600 -0.008144 -0.000122 0.09753 3.07423 10.19255 -0.007277 0.009532 -0.002531 12.56880 3.60891 9.21063 -0.005750 -0.000092 -0.000188 12.96264 4.32867 8.13365 0.002729 -0.006252 0.007490 0.90024 4.54755 7.84848 0.009477 -0.001306 -0.007037 1.86096 4.19044 8.73092 0.005600 0.004057 -0.004469 11.08014 5.90584 7.93530 -0.006494 0.009652 -0.002762 10.87221 7.03539 7.02260 0.009630 -0.017938 0.007014 11.51371 6.75081 5.80819 -0.005076 -0.001669 0.010067 12.29647 5.50237 5.98971 -0.003678 -0.005300 -0.003991 11.38807 7.57840 4.69507 0.000177 0.002242 0.005454 10.63176 8.72562 4.91252 -0.007038 0.006802 0.008667 10.11008 9.05588 6.16549 -0.006461 0.010793 -0.009615 10.18930 8.21822 7.26595 0.008772 -0.008840 -0.012401 9.33206 10.30428 6.04262 0.005011 -0.001706 -0.023237 10.09974 9.71177 3.93526 -0.001288 -0.003724 -0.009521 8.61844 11.74295 4.16018 0.001254 -0.015838 -0.005009 7.82476 11.63525 3.01383 -0.000614 -0.006871 -0.009104 7.03999 12.71166 2.59782 0.009625 0.004933 0.021950 7.05156 0.36218 3.34243 0.000616 0.003444 -0.000038 7.88930 0.48257 4.45704 -0.000331 0.003128 0.004935 8.67240 12.95442 4.86191 -0.006310 0.001282 -0.013945 5.60232 1.72666 1.95047 -0.006418 0.003746 -0.003075 4.42021 2.46309 2.06816 0.000651 0.005831 0.001852 3.76802 2.87778 0.90987 -0.001944 -0.002028 0.004818 4.27592 2.55203 13.11927 0.002126 -0.002727 0.003086 5.45347 1.81030 13.02603 0.000312 -0.005225 0.004618 6.13636 1.40363 0.70127 0.005124 -0.003563 -0.008631 12.07624 6.90026 10.96215 -0.003366 -0.024376 0.013740 3.39149 8.54915 1.85366 0.005491 0.005481 0.005896 6.18822 2.16269 8.85228 -0.003583 0.000001 -0.003427 8.41688 7.47842 12.33566 0.006035 0.007408 0.004935 13.38588 13.07662 4.39007 -0.004456 -0.003081 0.001746 12.27622 1.06342 10.89481 -0.001510 0.001761 -0.002619 6.71259 5.66344 4.90361 0.001662 -0.003060 -0.005933 3.74971 9.72013 9.46770 -0.004730 0.011526 0.007209 12.04405 5.06876 7.33659 -0.007573 0.000921 -0.002323 9.30800 10.62043 4.67957 -0.006455 0.001516 0.022817 3.79939 11.17836 6.72110 -0.004360 -0.004598 0.003547 12.20272 4.88598 12.12427 0.001555 -0.002394 0.000613 12.53278 9.00412 10.08264 0.005066 0.005016 -0.001076 3.09083 6.30475 2.47754 0.000276 -0.000366 0.002955 3.31872 10.54005 0.60745 0.000410 -0.004758 0.000031 12.25485 11.52414 12.63876 -0.003296 -0.003888 0.005595 7.75876 1.06481 10.21323 -0.008215 0.008735 0.003791 4.81092 3.83903 7.97413 0.005807 -0.000962 -0.003381 9.76715 5.78436 13.27381 0.002900 0.000135 0.001698 6.51376 8.45511 11.34692 0.005402 0.004145 -0.002646 10.91994 2.79388 2.60381 -0.011810 0.003986 0.001525 11.94249 11.34839 5.04627 0.001474 0.005974 0.003697 1.50690 1.26097 4.57192 0.003276 0.001235 0.002295 10.35087 13.37361 10.31386 0.009504 0.007507 -0.012876 2.27718 3.69677 10.99038 0.005869 -0.002444 -0.006615 1.22606 1.00980 10.82762 0.005840 -0.027838 -0.002123 4.69989 4.46418 5.12203 0.002203 0.008560 0.003428 8.17995 7.47157 4.88599 -0.004758 0.001355 0.004309 2.01164 8.14969 9.15026 -0.007753 -0.008831 -0.001003 5.91779 10.65644 9.36558 -0.010934 -0.011688 -0.005184 6.23454 1.44189 3.14780 0.014799 -0.006937 0.007123 10.52904 5.69800 9.01508 0.002750 -0.005554 0.003705 13.03923 4.93715 5.20666 0.002676 -0.006096 0.000120 8.77527 10.92092 6.94757 -0.000176 0.000947 0.003949 10.24382 9.73264 2.72759 -0.002001 0.001856 0.006318 1.35360 9.94410 11.91690 0.001002 -0.009790 0.003379 1.05510 5.30671 0.49234 0.001170 -0.000036 0.007575 5.22957 10.41775 2.41308 0.005838 0.002968 -0.003277 5.40008 11.69074 4.53967 -0.008432 -0.010247 0.004547 2.22255 9.30203 6.20660 0.004882 0.002303 -0.011109 2.06567 8.01734 4.08290 0.000392 0.002255 -0.005824 6.51281 11.64894 6.71865 -0.008469 0.004902 0.003886 7.52732 0.10060 7.73826 0.000303 0.002958 -0.001570 3.61042 1.73519 8.50685 0.013919 0.006709 -0.002451 2.58950 13.23124 7.48972 0.018678 0.005492 0.004120 5.39497 6.22070 9.66104 -0.007077 0.003218 -0.008734 8.93423 3.32672 11.87517 0.007223 -0.006753 0.012505 10.28418 7.74112 0.77104 -0.003024 0.007832 -0.006919 12.02157 9.48367 0.85473 -0.007303 0.005812 -0.003086 10.16262 11.52173 11.02062 0.008227 -0.005378 0.002032 8.43028 9.76839 10.90270 0.009891 0.001495 -0.009837 1.24294 11.88786 0.10330 0.003154 0.002124 0.003409 1.80793 12.58351 2.42069 0.006134 0.002936 0.006017 11.07498 13.13475 3.24248 0.002408 0.001414 -0.001335 10.51243 12.33880 0.97235 0.012215 0.002310 -0.000892 1.47047 1.83814 7.59907 -0.005839 -0.007129 0.000510 10.92279 12.28747 7.70453 -0.012407 -0.004427 -0.002876 9.80120 1.12229 11.93094 -0.001106 0.001659 -0.004432 9.15010 1.90893 0.69674 0.006974 0.000171 -0.002379 13.27370 2.69339 1.63939 -0.005468 -0.003354 -0.003348 0.47958 1.86135 12.88574 -0.002666 -0.000859 -0.001307 8.95037 4.09805 1.17702 -0.002038 -0.001167 0.010215 7.04296 5.28029 2.23132 -0.001054 0.002388 0.000120 8.49316 4.16308 6.12303 -0.002518 0.003859 0.003427 10.38779 2.92645 5.05998 -0.007109 0.004242 -0.003764 7.25031 9.14651 7.21482 0.008762 0.006069 -0.001000 3.13673 6.19233 7.17114 -0.008300 -0.001540 -0.001359 1.10299 10.20366 9.27706 0.003278 -0.004086 0.002516 13.41692 12.20136 9.92139 -0.004562 -0.001994 -0.000048 3.58504 0.31902 11.51869 -0.007849 0.000500 0.000329 4.74599 11.73688 11.01451 0.005821 -0.003884 0.002426 13.24437 3.37813 11.20380 0.004514 0.002183 0.001034 11.51231 3.44450 9.41988 0.006661 0.004504 0.001244 1.16972 5.03158 6.90921 -0.001986 -0.006711 0.001404 2.91370 4.40108 8.54548 -0.004073 -0.007190 -0.004337 11.81972 7.32903 3.72564 0.001683 -0.002469 -0.014563 9.74001 8.46236 8.22851 -0.006148 0.001563 0.012206 7.79531 10.69587 2.46146 0.005703 0.009213 0.012513 6.38519 12.59836 1.73540 -0.001343 0.003764 -0.006252 7.88055 1.42032 5.00921 0.004166 -0.000699 -0.001643 9.30030 13.04605 5.74537 0.009060 -0.002926 0.012280 4.04553 2.71495 3.06144 0.004273 0.005096 -0.000811 2.85378 3.46702 0.99746 0.000711 0.004856 0.003018 5.85899 1.52861 12.05386 -0.005891 0.000464 0.002909 7.06868 0.84678 0.61395 -0.007972 0.004165 -0.002220 11.29238 6.64413 10.35253 0.012120 -0.000260 0.006243 3.75001 2.87931 12.22464 -0.010570 -0.002283 -0.003103 ----------------------------------------------------------------------------------- total drift: -0.028264 -0.023188 0.022873 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6422004490 eV energy without entropy= -1428.6909054893 energy(sigma->0) = -1428.65843546 d Force = 0.2755375E-03[ 0.224E-03, 0.327E-03] d Energy = 0.2939453E-03-0.184E-04 d Force =-0.7398480E+00[-0.740E+00,-0.740E+00] d Ewald =-0.7398487E+00 0.734E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000294 1 .order -0.000276 -0.000327 -0.000224 (g-gl).g = 0.218E-02 g.g = 0.203E-02 gl.gl = 0.174E-02 g(Force) = 0.203E-02 g(Stress)= 0.000E+00 ortho =-0.225E-03 gamma = 1.25515 trial = 0.18693 opt step = 0.59211 (harmonic = 0.59211) maximal distance =0.00244822 next E = -1428.642425 (d E = -0.00052) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.4304739E-03 (-0.3673420E-01) number of electron 692.0000101 magnetization augmentation part 29.5068100 magnetization free energy = -0.142864177808E+04 energy without entropy= -0.142869047366E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 2) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) :-0.6061439E-03 (-0.7777069E-03) number of electron 692.0000101 magnetization augmentation part 29.5065948 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9856 0.9856 free energy = -0.142864238423E+04 energy without entropy= -0.142869109875E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 3) --------------------------------------- eigenvalue-minimisations : 1060 total energy-change (2. order) : 0.3881307E-04 (-0.2122278E-04) number of electron 692.0000101 magnetization augmentation part 29.5066956 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4879 0.9787 1.9972 free energy = -0.142864234541E+04 energy without entropy= -0.142869109749E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 4) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) :-0.2897941E-06 (-0.9885394E-05) number of electron 692.0000101 magnetization augmentation part 29.5066956 magnetization free energy = -0.142864234570E+04 energy without entropy= -0.142869103050E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1545 2 -55.2458 3 -55.2640 4 -57.1724 5 -55.1104 6 -55.3138 7 -55.3297 8 -55.2133 9 -57.2527 10 -57.2736 11 -55.3638 12 -54.4479 13 -54.3288 14 -55.8776 15 -54.3816 16 -54.4989 17 -55.6855 18 -54.2629 19 -54.3640 20 -55.4104 21 -54.4182 22 -54.2574 23 -57.4351 24 -55.5417 25 -55.5364 26 -57.4718 27 -55.4384 28 -55.5452 29 -55.5138 30 -55.3615 31 -57.4117 32 -57.4560 33 -55.3301 34 -54.1365 35 -54.0867 36 -55.4458 37 -53.8947 38 -54.1547 39 -55.5880 40 -54.1539 41 -54.3219 42 -55.2714 43 -54.2834 44 -54.1446 45 -57.3188 46 -55.3488 47 -55.4295 48 -57.3140 49 -55.2967 50 -55.4974 51 -55.2719 52 -55.2179 53 -56.9576 54 -57.5085 55 -55.3867 56 -54.2166 57 -54.3060 58 -55.7147 59 -54.1910 60 -54.2888 61 -55.9924 62 -54.4009 63 -54.5732 64 -55.4169 65 -54.6763 66 -54.5194 67 -57.2319 68 -55.4076 69 -55.4043 70 -57.2912 71 -55.2437 72 -55.3468 73 -55.3979 74 -55.3268 75 -57.3355 76 -57.1798 77 -55.3246 78 -54.1878 79 -54.2408 80 -55.7649 81 -54.1516 82 -54.2013 83 -56.4644 84 -55.0544 85 -55.0483 86 -56.0614 87 -55.1961 88 -54.6337 89 -57.8827 90 -55.6111 91 -55.6159 92 -57.7303 93 -55.4224 94 -55.4514 95 -55.4344 96 -55.4129 97 -57.3606 98 -57.3023 99 -55.4559 100 -54.5551 101 -54.4418 102 -55.8774 103 -54.3251 104 -54.5318 105 -55.4711 106 -53.8017 107 -53.8634 108 -53.6619 109 -53.9901 110 -54.0595 111 -70.2762 112 -70.6332 113 -70.9152 114 -70.8844 115 -70.6979 116 -70.5761 117 -70.6038 118 -70.7017 119 -71.2013 120 -70.8028 121 -77.2668 122 -75.8431 123 -75.8153 124 -75.9526 125 -76.0088 126 -76.8722 127 -76.1091 128 -76.1959 129 -76.1499 130 -76.1589 131 -77.3082 132 -76.0968 133 -75.9492 134 -75.5394 135 -75.7609 136 -77.1974 137 -75.8591 138 -76.0247 139 -76.0197 140 -75.8882 141 -77.1439 142 -76.7022 143 -76.4530 144 -76.0770 145 -75.9921 146 -37.9647 147 -38.1183 148 -37.6382 149 -37.6339 150 -37.7577 151 -37.7781 152 -37.4734 153 -37.5190 154 -37.7560 155 -37.6523 156 -38.4170 157 -38.2259 158 -37.2913 159 -37.4144 160 -36.9654 161 -37.2906 162 -37.3451 163 -37.4355 164 -37.5871 165 -37.4512 166 -38.3001 167 -38.1381 168 -37.2495 169 -37.7236 170 -37.4173 171 -37.4451 172 -37.6335 173 -37.7292 174 -38.0357 175 -37.8687 176 -38.1806 177 -38.2762 178 -37.2809 179 -37.6902 180 -37.3811 181 -37.2134 182 -37.8867 183 -38.1259 184 -38.1930 185 -37.7501 186 -38.3415 187 -38.3708 188 -37.7122 189 -37.7572 190 -37.6077 191 -37.8282 192 -36.8909 193 -37.0596 194 -37.3449 195 -37.5788 196 -39.8493 197 -36.8186 E-fermi : -0.4030 XC(G=0): -7.3471 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9944 2.00000 2 -22.6720 2.00000 3 -22.6626 2.00000 4 -22.6296 2.00000 5 -22.6140 2.00000 6 -22.5779 2.00000 7 -22.5683 2.00000 8 -22.5372 2.00000 9 -22.4698 2.00000 10 -22.4462 2.00000 11 -22.4063 2.00000 12 -22.3960 2.00000 13 -22.3545 2.00000 14 -22.2951 2.00000 15 -22.2209 2.00000 16 -22.1084 2.00000 17 -22.0866 2.00000 18 -21.9834 2.00000 19 -21.9340 2.00000 20 -21.9004 2.00000 21 -21.8862 2.00000 22 -21.8598 2.00000 23 -21.8024 2.00000 24 -21.7343 2.00000 25 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----------------------------------------------------------------------------------- total drift: -0.022136 -0.037791 0.051102 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6423457042 eV energy without entropy= -1428.6910305003 energy(sigma->0) = -1428.65857397 d Force = 0.7488719E-04[-0.336E-03, 0.485E-03] d Energy = 0.1452552E-03-0.704E-04 d Force =-0.1602606E+01[-0.160E+01,-0.160E+01] d Ewald =-0.1602606E+01 0.192E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.6824502E-04 (-0.6126421E-02) number of electron 692.0000100 magnetization augmentation part 29.5068596 magnetization free energy = -0.142864227717E+04 energy without entropy= -0.142869099496E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 2) --------------------------------------- eigenvalue-minimisations : 996 total energy-change (2. order) :-0.1008491E-03 (-0.1309163E-03) number of electron 692.0000100 magnetization augmentation part 29.5069113 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9520 0.9520 free energy = -0.142864237802E+04 energy without entropy= -0.142869107636E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 3) --------------------------------------- eigenvalue-minimisations : 852 total energy-change (2. order) : 0.8419687E-05 (-0.3257616E-05) number of electron 692.0000100 magnetization augmentation part 29.5069113 magnetization free energy = -0.142864236960E+04 energy without entropy= -0.142869105347E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1547 2 -55.2455 3 -55.2636 4 -57.1722 5 -55.1104 6 -55.3136 7 -55.3296 8 -55.2132 9 -57.2530 10 -57.2735 11 -55.3637 12 -54.4481 13 -54.3287 14 -55.8780 15 -54.3811 16 -54.4989 17 -55.6857 18 -54.2633 19 -54.3646 20 -55.4109 21 -54.4187 22 -54.2575 23 -57.4346 24 -55.5415 25 -55.5365 26 -57.4722 27 -55.4383 28 -55.5448 29 -55.5138 30 -55.3614 31 -57.4119 32 -57.4558 33 -55.3297 34 -54.1361 35 -54.0862 36 -55.4453 37 -53.8942 38 -54.1544 39 -55.5872 40 -54.1534 41 -54.3218 42 -55.2707 43 -54.2832 44 -54.1440 45 -57.3187 46 -55.3487 47 -55.4294 48 -57.3138 49 -55.2969 50 -55.4974 51 -55.2722 52 -55.2181 53 -56.9575 54 -57.5077 55 -55.3862 56 -54.2161 57 -54.3058 58 -55.7147 59 -54.1907 60 -54.2885 61 -55.9924 62 -54.4009 63 -54.5731 64 -55.4168 65 -54.6762 66 -54.5194 67 -57.2314 68 -55.4070 69 -55.4041 70 -57.2913 71 -55.2430 72 -55.3465 73 -55.3977 74 -55.3266 75 -57.3356 76 -57.1803 77 -55.3255 78 -54.1884 79 -54.2412 80 -55.7649 81 -54.1517 82 -54.2017 83 -56.4641 84 -55.0534 85 -55.0479 86 -56.0612 87 -55.1953 88 -54.6333 89 -57.8832 90 -55.6116 91 -55.6161 92 -57.7299 93 -55.4226 94 -55.4518 95 -55.4347 96 -55.4130 97 -57.3604 98 -57.3025 99 -55.4572 100 -54.5558 101 -54.4426 102 -55.8775 103 -54.3259 104 -54.5326 105 -55.4720 106 -53.8019 107 -53.8639 108 -53.6625 109 -53.9907 110 -54.0596 111 -70.2748 112 -70.6331 113 -70.9157 114 -70.8838 115 -70.6975 116 -70.5758 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-75.70048 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.4962038 -16.6179171 -19.2411041 2.2668956 -1.3150469 4.4228434 in kB -13.3672991 -10.8379420 -12.5487430 1.4784334 -0.8576528 2.8845083 external PRESSURE = -12.2513281 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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energy without entropy= -1428.6910534689 energy(sigma->0) = -1428.65859756 d Force = 0.4969504E-04[-0.377E-04, 0.137E-03] d Energy = 0.2389459E-04 0.258E-04 d Force = 0.6549178E+00[ 0.655E+00, 0.655E+00] d Ewald = 0.6549181E+00-0.389E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.2301402E-03 (-0.7212195E-02) number of electron 692.0000101 magnetization augmentation part 29.5076684 magnetization free energy = -0.142864260816E+04 energy without entropy= -0.142869133951E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 2) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) :-0.1349096E-03 (-0.1661761E-03) number of electron 692.0000101 magnetization augmentation part 29.5077262 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9203 0.9203 free energy = -0.142864274307E+04 energy without entropy= -0.142869147197E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 3) --------------------------------------- eigenvalue-minimisations : 924 total energy-change (2. order) : 0.1014717E-04 (-0.4024314E-05) number of electron 692.0000101 magnetization augmentation part 29.5077827 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4534 0.9868 1.9199 free energy = -0.142864273292E+04 energy without entropy= -0.142869149491E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 4) --------------------------------------- eigenvalue-minimisations : 564 total energy-change (2. order) : 0.2115266E-05 (-0.1799343E-05) number of electron 692.0000101 magnetization augmentation part 29.5077827 magnetization free energy = -0.142864273081E+04 energy without entropy= -0.142869148996E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1535 2 -55.2450 3 -55.2631 4 -57.1723 5 -55.1096 6 -55.3133 7 -55.3294 8 -55.2129 9 -57.2524 10 -57.2731 11 -55.3626 12 -54.4474 13 -54.3277 14 -55.8777 15 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occupancy for first ion, spin component: 1 9.120 -4.354 -0.452 -0.032 -0.310 -0.105 -0.003 -0.069 -4.354 2.230 0.286 0.053 0.238 0.067 0.003 0.045 -0.452 0.286 1.888 -0.198 0.245 0.204 -0.039 0.035 -0.032 0.053 -0.198 1.399 0.209 -0.039 0.119 0.027 -0.310 0.238 0.245 0.209 1.524 0.034 0.028 0.130 -0.105 0.067 0.204 -0.039 0.034 0.026 -0.006 0.006 -0.003 0.003 -0.039 0.119 0.028 -0.006 0.011 0.003 -0.069 0.045 0.035 0.027 0.130 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3792.24228 178.42122 -2962.51828 -170.95331 2245.52882 1142.56780 Hartree 6037.14875 9717.18805 6528.31703 -300.16292 1144.91188 224.27595 E(xc) -2772.60202 -2774.19387 -2772.07695 1.01364 5.76140 4.92120 Local -10878.65266-18615.36831-12253.25937 498.20904 -3319.84334 -1286.52283 n-local -1259.78010 -1258.67921 -1257.90082 -8.25141 0.16610 -5.23241 augment 137.11574 139.37505 140.80366 -0.35770 2.29082 0.22305 Kinetic 11612.75675 11700.92662 11661.65933 -17.22893 -80.14019 -75.76807 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.4414375 -16.5160626 -19.1610189 2.2684118 -1.3245211 4.4646839 in kB -13.3315814 -10.7715141 -12.4965127 1.4794222 -0.8638316 2.9117961 external PRESSURE = -12.1998694 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 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-0.001712 12.14523 0.20649 8.75807 0.001443 0.002130 0.003497 11.78215 12.95879 7.67079 -0.005427 -0.003131 -0.001154 11.45364 0.31019 10.05558 0.006727 -0.000721 -0.002981 0.04132 1.49899 10.19245 -0.007090 0.001508 -0.000946 11.91735 1.48341 12.21034 -0.010200 -0.006202 0.005215 10.56682 1.49660 12.60699 -0.010317 0.008608 0.002713 10.19869 1.94594 0.40372 0.001770 0.002190 0.002095 11.16877 2.41311 1.29218 0.002056 -0.002760 0.009584 12.51525 2.37464 0.92129 -0.002879 -0.001400 -0.006485 12.89064 1.90184 13.13717 -0.003450 0.003668 -0.005676 9.77304 3.41135 3.05349 -0.001568 0.004952 -0.002036 8.82382 4.05991 2.25559 -0.007270 0.002626 0.010103 7.76039 4.74378 2.85321 -0.007360 -0.001932 0.004028 7.63332 4.78418 4.24074 0.015188 0.004416 -0.005170 8.57918 4.11914 5.03461 -0.004923 -0.006624 -0.001448 9.63680 3.43268 4.45032 -0.004529 0.003118 -0.010735 5.39951 5.41162 5.41189 0.011219 0.007114 -0.013185 5.12412 6.55497 6.35771 -0.008386 -0.002851 -0.002429 6.23362 7.40921 6.34609 -0.004303 -0.000749 0.001249 7.18037 6.91626 5.32271 -0.001385 -0.021132 -0.009994 6.37686 8.49435 7.20750 -0.001060 0.007387 0.002257 5.30554 8.70672 8.06347 0.002888 -0.003199 -0.000601 4.15234 7.92035 8.02717 -0.000746 0.009446 0.005042 4.02987 6.81184 7.18534 0.001293 -0.008079 0.000638 3.14944 8.54938 8.93490 -0.009270 0.005395 0.002785 5.10625 9.81245 9.03077 -0.011948 -0.003483 0.002738 3.04520 10.84548 10.00223 -0.016303 -0.003154 -0.005391 1.68103 11.00312 9.73249 -0.016009 0.004390 0.001755 1.01476 12.17540 10.08244 -0.000675 0.004773 0.002267 1.72067 13.25550 10.62100 0.012804 -0.005679 0.005691 3.05094 13.05551 11.00634 0.003631 -0.009534 0.000116 3.70517 11.85582 10.72402 0.001574 -0.002133 -0.004806 1.50258 3.63992 10.02827 0.001887 -0.003869 -0.000424 0.09794 3.07435 10.19228 -0.005657 -0.001726 0.008265 12.56885 3.60884 9.21090 0.006041 0.002674 -0.001553 12.96262 4.32823 8.13383 0.007373 0.003617 -0.006384 0.90040 4.54705 7.84785 -0.001429 -0.003411 -0.003417 1.86133 4.18972 8.72994 -0.001486 0.003521 -0.006641 11.08018 5.90546 7.93512 -0.007109 0.002020 0.009635 10.87229 7.03464 7.02272 -0.001447 0.000884 0.008927 11.51341 6.75056 5.80836 0.006708 -0.011280 -0.003362 12.29621 5.50190 5.98962 -0.004659 -0.005839 -0.004031 11.38795 7.57817 4.69519 0.002791 -0.000315 0.006108 10.63172 8.72538 4.91304 -0.004889 0.007872 -0.010098 10.11008 9.05563 6.16577 -0.004075 0.002962 0.001837 10.18969 8.21774 7.26616 -0.002240 -0.002308 0.001484 9.33199 10.30376 6.04288 -0.004125 0.012600 -0.002569 10.09956 9.71149 3.93548 -0.000903 -0.008002 0.007826 8.61867 11.74262 4.16064 -0.001755 -0.012281 -0.003779 7.82499 11.63505 3.01435 0.002754 0.001414 -0.001884 7.04069 12.71166 2.59839 -0.003020 0.004372 0.004705 7.05238 0.36234 3.34259 0.012966 -0.005725 0.009732 7.89005 0.48250 4.45758 -0.002979 0.002670 -0.000673 8.67284 12.95418 4.86220 0.002671 -0.003447 -0.001198 5.60279 1.72665 1.95043 0.005349 -0.000852 0.009759 4.42120 2.46346 2.06869 -0.007311 0.009784 0.013190 3.76831 2.87791 0.91080 -0.001871 -0.003540 -0.000245 4.27518 2.55151 13.12001 -0.001573 0.002756 -0.002201 5.45265 1.80987 13.02636 -0.000132 -0.005112 0.001212 6.13613 1.40350 0.70110 0.009682 -0.007577 -0.005685 12.07682 6.89903 10.96275 0.000221 -0.004041 0.005983 3.39178 8.54975 1.85397 0.001108 0.004191 0.003414 6.18884 2.16306 8.85285 -0.006646 -0.012670 -0.009943 8.41709 7.47884 12.33528 0.009173 0.011979 0.005477 13.38567 13.07626 4.39019 0.000003 0.000658 -0.006302 12.27578 1.06362 10.89432 -0.001401 0.006064 0.004006 6.71190 5.66359 4.90363 0.006762 -0.010904 -0.012829 3.74917 9.72032 9.46733 -0.005847 -0.001782 0.001910 12.04380 5.06835 7.33661 0.003051 -0.006398 -0.003804 9.30768 10.61998 4.68026 -0.002315 0.000666 0.007801 3.79996 11.17881 6.72123 -0.004534 -0.004641 0.004544 12.20327 4.88522 12.12500 0.003610 0.001976 -0.000412 12.53338 9.00313 10.08281 0.001546 0.003521 -0.001228 3.09043 6.30598 2.47902 0.001391 -0.003053 0.000767 3.31871 10.54030 0.60742 0.001781 0.003022 -0.002243 12.25525 11.52424 12.63852 0.007402 0.006004 0.005514 7.75822 1.06461 10.21468 -0.004316 0.006245 0.006098 4.81217 3.83922 7.97380 0.008287 -0.001319 0.000488 9.76713 5.78503 13.27380 -0.001733 -0.000110 -0.001233 6.51473 8.45579 11.34585 0.001885 0.000887 -0.004483 10.91933 2.79421 2.60340 -0.006154 -0.000913 -0.005861 11.94231 11.34836 5.04628 -0.003766 -0.003129 0.001356 1.50702 1.26054 4.57179 -0.004023 -0.004188 0.004415 10.35052 13.37419 10.31291 -0.009881 0.000527 -0.004203 2.27859 3.69545 10.98882 0.005604 -0.003198 -0.002858 1.22544 1.00877 10.82743 -0.000937 -0.001310 0.004765 4.69938 4.46406 5.12148 0.000716 0.008290 0.004919 8.17956 7.47151 4.88675 -0.004238 0.000222 0.001929 2.01095 8.14966 9.15019 0.006908 -0.003908 -0.002198 5.91690 10.65636 9.36497 0.003331 -0.000817 -0.001972 6.23620 1.44189 3.14759 -0.003012 0.010674 -0.003581 10.52934 5.69771 9.01508 0.000837 -0.004303 0.005139 13.03870 4.93639 5.20651 0.001811 -0.003343 0.000868 8.77537 10.92072 6.94816 0.007027 -0.009373 -0.008022 10.24363 9.73237 2.72797 -0.002055 0.003592 -0.000154 1.35416 9.94356 11.91709 -0.000138 -0.002522 -0.001753 1.05519 5.30674 0.49384 0.000544 0.002960 0.005406 5.22957 10.41816 2.41357 0.007775 0.002541 -0.006625 5.40040 11.69125 4.54034 -0.007207 -0.009524 0.003086 2.22172 9.30294 6.20676 0.008492 0.004123 -0.012814 2.06513 8.01872 4.08263 -0.004529 -0.002050 -0.004610 6.51351 11.64898 6.71930 -0.011548 0.009090 0.005609 7.52757 0.10117 7.73875 0.009045 0.002445 -0.001132 3.61118 1.73573 8.50669 0.006272 0.014414 0.002064 2.58985 13.23156 7.48990 0.020147 0.005328 0.004094 5.39605 6.22158 9.66036 -0.005979 -0.001029 -0.008487 8.93380 3.32659 11.87637 0.001504 0.000896 0.009158 10.28389 7.74251 0.77148 -0.003453 0.001715 -0.003328 12.02147 9.48488 0.85530 -0.012054 0.004494 -0.009076 10.16406 11.52141 11.01895 0.008773 -0.009643 0.005445 8.43166 9.76759 10.90132 0.011891 0.002707 -0.009485 1.24342 11.88769 0.10351 0.004106 0.002269 0.002113 1.80782 12.58296 2.42121 0.005739 0.003028 0.004889 11.07508 13.13470 3.24184 -0.001472 0.003294 0.002086 10.51271 12.33908 0.97161 0.007920 0.002306 -0.001726 1.47034 1.83765 7.59895 0.004607 0.000647 -0.000188 10.92206 12.28773 7.70432 -0.005883 0.000349 -0.002897 9.80029 1.12274 11.93066 -0.000460 0.001034 -0.005812 9.14952 1.90936 0.69649 0.004896 -0.000331 -0.002364 13.27309 2.69308 1.63908 -0.003039 -0.002115 -0.001367 0.47873 1.86100 12.88528 0.000495 -0.000473 -0.001211 8.94974 4.09813 1.17652 -0.000633 -0.000768 0.009631 7.04235 5.28031 2.23108 0.000560 0.001915 -0.000045 8.49287 4.16315 6.12275 -0.001796 0.003782 -0.000069 10.38757 2.92642 5.05938 -0.005987 0.004132 -0.002011 7.24962 9.14696 7.21497 0.001166 -0.002958 -0.003109 3.13609 6.19208 7.17069 -0.008687 0.000286 -0.000948 1.10235 10.20356 9.27706 0.002141 -0.009077 -0.000339 13.41589 12.20141 9.92128 0.012978 -0.005159 0.001823 3.58462 0.31901 11.51849 -0.011966 -0.005351 -0.003044 4.74544 11.73605 11.01395 0.000140 -0.000589 0.002044 13.24544 3.37814 11.20396 0.005931 0.001824 -0.004503 11.51269 3.44485 9.42029 -0.004334 0.002118 0.004592 1.16937 5.03094 6.90835 -0.001773 -0.006709 0.002350 2.91383 4.39997 8.54397 0.003719 -0.005504 -0.004688 11.81986 7.32861 3.72569 -0.002113 0.000328 -0.008672 9.74011 8.46231 8.22904 0.001591 -0.003944 -0.001887 7.79547 10.69600 2.46229 0.004050 -0.002988 0.004444 6.38569 12.59869 1.73555 0.006863 0.003902 0.004436 7.88192 1.42013 5.00988 0.002434 0.001059 -0.002101 9.30088 13.04510 5.74604 0.002444 -0.001012 0.003710 4.04699 2.71593 3.06214 0.006784 0.003362 -0.004506 2.85435 3.46731 0.99859 -0.003208 0.007412 0.004889 5.85758 1.52785 12.05430 -0.003424 -0.000737 -0.004775 7.06828 0.84650 0.61352 -0.006630 0.003784 -0.003270 11.29326 6.64302 10.35302 0.005732 -0.004003 0.002127 3.74886 2.87856 12.22534 -0.008643 -0.003640 0.001770 ----------------------------------------------------------------------------------- total drift: -0.021952 -0.036966 0.038056 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6427308059 eV energy without entropy= -1428.6914899561 energy(sigma->0) = -1428.65898386 d Force = 0.3592071E-03[ 0.244E-03, 0.474E-03] d Energy = 0.3612071E-03-0.200E-05 d Force =-0.1316691E+01[-0.132E+01,-0.132E+01] d Ewald =-0.1316692E+01 0.917E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000361 1 .order -0.000359 -0.000474 -0.000244 (g-gl).g = 0.136E-02 g.g = 0.187E-02 gl.gl = 0.203E-02 g(Force) = 0.187E-02 g(Stress)= 0.000E+00 ortho = 0.228E-03 gamma = 0.66709 trial = 0.23485 opt step = 0.48349 (harmonic = 0.48349) maximal distance =0.00138544 next E = -1428.642858 (d E = -0.00049) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.2505505E-04 (-0.8018099E-02) number of electron 692.0000101 magnetization augmentation part 29.5086873 magnetization free energy = -0.142864275798E+04 energy without entropy= -0.142869159277E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 2) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) :-0.1430351E-03 (-0.1788610E-03) number of electron 692.0000101 magnetization augmentation part 29.5087395 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9766 0.9766 free energy = -0.142864290101E+04 energy without entropy= -0.142869175467E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 3) --------------------------------------- eigenvalue-minimisations : 956 total energy-change (2. order) : 0.9998337E-05 (-0.4663601E-05) number of electron 692.0000101 magnetization augmentation part 29.5087395 magnetization free energy = -0.142864289101E+04 energy without entropy= -0.142869178882E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2447 3 -55.2625 4 -57.1725 5 -55.1090 6 -55.3131 7 -55.3291 8 -55.2131 9 -57.2517 10 -57.2728 11 -55.3610 12 -54.4465 13 -54.3268 14 -55.8774 15 -54.3790 16 -54.4968 17 -55.6864 18 -54.2642 19 -54.3654 20 -55.4113 21 -54.4193 22 -54.2583 23 -57.4349 24 -55.5420 25 -55.5368 26 -57.4713 27 -55.4387 28 -55.5449 29 -55.5137 30 -55.3621 31 -57.4110 32 -57.4555 33 -55.3292 34 -54.1359 35 -54.0860 36 -55.4460 37 -53.8951 38 -54.1544 39 -55.5881 40 -54.1542 41 -54.3226 42 -55.2712 43 -54.2836 44 -54.1444 45 -57.3198 46 -55.3483 47 -55.4289 48 -57.3140 49 -55.2965 50 -55.4974 51 -55.2714 52 -55.2179 53 -56.9581 54 -57.5085 55 -55.3867 56 -54.2171 57 -54.3063 58 -55.7151 59 -54.1907 60 -54.2884 61 -55.9922 62 -54.4008 63 -54.5733 64 -55.4164 65 -54.6759 66 -54.5189 67 -57.2332 68 -55.4060 69 -55.4022 70 -57.2904 71 -55.2417 72 -55.3451 73 -55.3971 74 -55.3262 75 -57.3336 76 -57.1802 77 -55.3244 78 -54.1878 79 -54.2405 80 -55.7652 81 -54.1505 82 -54.2005 83 -56.4657 84 -55.0525 85 -55.0467 86 -56.0608 87 -55.1948 88 -54.6331 89 -57.8822 90 -55.6120 91 -55.6166 92 -57.7297 93 -55.4238 94 -55.4526 95 -55.4352 96 -55.4143 97 -57.3588 98 -57.3053 99 -55.4574 100 -54.5558 101 -54.4428 102 -55.8789 103 -54.3270 104 -54.5334 105 -55.4735 106 -53.8027 107 -53.8645 108 -53.6632 109 -53.9904 110 -54.0598 111 -70.2725 112 -70.6290 113 -70.9154 114 -70.8806 115 -70.6999 116 -70.5769 117 -70.6041 118 -70.7029 119 -71.1994 120 -70.8072 121 -77.2669 122 -75.8439 123 -75.8206 124 -75.9526 125 -76.0100 126 -76.8744 127 -76.1080 128 -76.1934 129 -76.1505 130 -76.1608 131 -77.3064 132 -76.0973 133 -75.9503 134 -75.5403 135 -75.7665 136 -77.1976 137 -75.8648 138 -76.0240 139 -76.0155 140 -75.8885 141 -77.1454 142 -76.6998 143 -76.4545 144 -76.0696 145 -75.9972 146 -37.9683 147 -38.1199 148 -37.6339 149 -37.6416 150 -37.7627 151 -37.7765 152 -37.4728 153 -37.5192 154 -37.7566 155 -37.6549 156 -38.4132 157 -38.2218 158 -37.2932 159 -37.4158 160 -36.9677 161 -37.2909 162 -37.3443 163 -37.4336 164 -37.5860 165 -37.4532 166 -38.3045 167 -38.1333 168 -37.2499 169 -37.7262 170 -37.4171 171 -37.4455 172 -37.6333 173 -37.7295 174 -38.0332 175 -37.8680 176 -38.1765 177 -38.2740 178 -37.2826 179 -37.6865 180 -37.3805 181 -37.2103 182 -37.8879 183 -38.1259 184 -38.1957 185 -37.7516 186 -38.3373 187 -38.3650 188 -37.7170 189 -37.7522 190 -37.6100 191 -37.8229 192 -36.8988 193 -37.0584 194 -37.3437 195 -37.5882 196 -39.8492 197 -36.8188 E-fermi : -0.4033 XC(G=0): -7.3470 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9928 2.00000 2 -22.6747 2.00000 3 -22.6653 2.00000 4 -22.6282 2.00000 5 -22.6148 2.00000 6 -22.5808 2.00000 7 -22.5691 2.00000 8 -22.5370 2.00000 9 -22.4710 2.00000 10 -22.4470 2.00000 11 -22.4066 2.00000 12 -22.4007 2.00000 13 -22.3510 2.00000 14 -22.2976 2.00000 15 -22.2273 2.00000 16 -22.1050 2.00000 17 -22.0918 2.00000 18 -21.9804 2.00000 19 -21.9359 2.00000 20 -21.9025 2.00000 21 -21.8834 2.00000 22 -21.8698 2.00000 23 -21.8036 2.00000 24 -21.7451 2.00000 25 -21.5063 2.00000 26 -20.2795 2.00000 27 -19.9562 2.00000 28 -19.8918 2.00000 29 -19.8767 2.00000 30 -19.7766 2.00000 31 -19.7388 2.00000 32 -19.7371 2.00000 33 -19.6926 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0.000899 13.24594 3.37815 11.20398 0.004966 0.002445 -0.003550 11.51285 3.44502 9.42049 -0.008569 0.001373 0.005677 1.16920 5.03062 6.90803 -0.000655 -0.005229 -0.000740 2.91388 4.39946 8.54332 0.008154 -0.004574 -0.005572 11.81993 7.32842 3.72560 -0.005368 0.002344 -0.001345 9.74013 8.46228 8.22932 0.006574 -0.007296 -0.011421 7.79557 10.69609 2.46271 0.002427 -0.010945 -0.001700 6.38591 12.59884 1.73560 0.012648 0.005031 0.012664 7.88252 1.42005 5.01014 0.001495 0.002233 -0.002137 9.30119 13.04469 5.74640 -0.003598 -0.000778 -0.004521 4.04767 2.71635 3.06234 0.004244 0.005150 0.002388 2.85456 3.46748 0.99910 -0.002972 0.007050 0.004959 5.85696 1.52753 12.05446 -0.003177 -0.001127 -0.007316 7.06799 0.84646 0.61333 0.003611 -0.002496 -0.005124 11.29371 6.64255 10.35325 0.000950 -0.007336 -0.000269 3.74830 2.87823 12.22563 -0.007248 -0.004664 0.004544 ----------------------------------------------------------------------------------- total drift: -0.023455 -0.028224 0.030927 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6428910129 eV energy without entropy= -1428.6917888196 energy(sigma->0) = -1428.65919028 d Force = 0.1501900E-03[ 0.421E-04, 0.258E-03] d Energy = 0.1602070E-03-0.100E-04 d Force =-0.1394228E+01[-0.139E+01,-0.139E+01] d Ewald =-0.1394228E+01-0.347E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.2530879E-03 (-0.8586384E-02) number of electron 692.0000101 magnetization augmentation part 29.5091287 magnetization free energy = -0.142864315410E+04 energy without entropy= -0.142869205808E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 2) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) :-0.1389149E-03 (-0.1779862E-03) number of electron 692.0000101 magnetization augmentation part 29.5089490 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9871 0.9871 free energy = -0.142864329301E+04 energy without entropy= -0.142869223610E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 3) --------------------------------------- eigenvalue-minimisations : 940 total energy-change (2. order) : 0.1030452E-04 (-0.4934845E-05) number of electron 692.0000101 magnetization augmentation part 29.5090240 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4981 0.9607 2.0355 free energy = -0.142864328271E+04 energy without entropy= -0.142869225005E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 4) --------------------------------------- eigenvalue-minimisations : 676 total energy-change (2. order) : 0.4759931E-07 (-0.2590800E-05) number of electron 692.0000101 magnetization augmentation part 29.5090240 magnetization free energy = -0.142864328266E+04 energy without entropy= -0.142869225732E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2449 3 -55.2630 4 -57.1734 5 -55.1096 6 -55.3133 7 -55.3295 8 -55.2130 9 -57.2512 10 -57.2722 11 -55.3597 12 -54.4456 13 -54.3252 14 -55.8763 15 -54.3775 16 -54.4958 17 -55.6858 18 -54.2636 19 -54.3649 20 -55.4107 21 -54.4191 22 -54.2579 23 -57.4347 24 -55.5420 25 -55.5368 26 -57.4709 27 -55.4390 28 -55.5451 29 -55.5140 30 -55.3622 31 -57.4107 32 -57.4554 33 -55.3299 34 -54.1362 35 -54.0863 36 -55.4470 37 -53.8952 38 -54.1547 39 -55.5887 40 -54.1543 41 -54.3229 42 -55.2716 43 -54.2840 44 -54.1447 45 -57.3200 46 -55.3487 47 -55.4292 48 -57.3143 49 -55.2970 50 -55.4977 51 -55.2717 52 -55.2183 53 -56.9578 54 -57.5092 55 -55.3871 56 -54.2171 57 -54.3060 58 -55.7158 59 -54.1912 60 -54.2890 61 -55.9926 62 -54.4008 63 -54.5731 64 -55.4169 65 -54.6766 66 -54.5195 67 -57.2328 68 -55.4052 69 -55.4018 70 -57.2902 71 -55.2418 72 -55.3442 73 -55.3963 74 -55.3255 75 -57.3330 76 -57.1792 77 -55.3230 78 -54.1862 79 -54.2389 80 -55.7640 81 -54.1497 82 -54.1999 83 -56.4659 84 -55.0532 85 -55.0471 86 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9717.90514 6529.39886 -299.98448 1144.86092 224.56671 E(xc) -2772.63223 -2774.22233 -2772.09714 1.01466 5.76004 4.92509 Local -10878.74436-18616.48728-12256.43345 497.59989 -3319.57535 -1287.69159 n-local -1259.81198 -1258.71601 -1257.96188 -8.25328 0.16490 -5.22982 augment 137.11575 139.37610 140.80823 -0.36116 2.29253 0.21742 Kinetic 11612.98758 11701.08951 11661.72036 -17.30879 -80.09180 -75.88667 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.3258941 -16.4230169 -19.0266443 2.2495290 -1.3122989 4.5023477 in kB -13.2562258 -10.7108312 -12.4088757 1.4671072 -0.8558605 2.9363598 external PRESSURE = -12.1253109 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 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----------------------------------------------------------------------------------- total drift: -0.020115 -0.041800 0.045407 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6432826620 eV energy without entropy= -1428.6922573160 energy(sigma->0) = -1428.65960755 d Force = 0.3784736E-03[ 0.266E-03, 0.491E-03] d Energy = 0.3916490E-03-0.132E-04 d Force =-0.9188677E+00[-0.919E+00,-0.919E+00] d Ewald =-0.9188686E+00 0.876E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000392 1 .order -0.000378 -0.000491 -0.000266 (g-gl).g = 0.183E-02 g.g = 0.180E-02 gl.gl = 0.187E-02 g(Force) = 0.180E-02 g(Stress)= 0.000E+00 ortho = 0.169E-03 gamma = 0.97838 trial = 0.24988 opt step = 0.54631 (harmonic = 0.54631) maximal distance =0.00174327 next E = -1428.643427 (d E = -0.00054) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1602850E-05 (-0.1221691E-01) number of electron 692.0000101 magnetization augmentation part 29.5093556 magnetization free energy = -0.142864328431E+04 energy without entropy= -0.142869228054E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 2) --------------------------------------- eigenvalue-minimisations : 996 total energy-change (2. order) :-0.2126508E-03 (-0.2633917E-03) number of electron 692.0000101 magnetization augmentation part 29.5091871 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9254 0.9254 free energy = -0.142864349696E+04 energy without entropy= -0.142869248484E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 3) --------------------------------------- eigenvalue-minimisations : 1036 total energy-change (2. order) : 0.1527497E-04 (-0.6830180E-05) number of electron 692.0000101 magnetization augmentation part 29.5092829 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4522 0.9512 1.9532 free energy = -0.142864348169E+04 energy without entropy= -0.142869250770E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 4) --------------------------------------- eigenvalue-minimisations : 852 total energy-change (2. order) : 0.1004948E-05 (-0.3788252E-05) number of electron 692.0000101 magnetization augmentation part 29.5092829 magnetization free energy = -0.142864348068E+04 energy without entropy= -0.142869248178E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1542 2 -55.2455 3 -55.2638 4 -57.1738 5 -55.1103 6 -55.3139 7 -55.3301 8 -55.2136 9 -57.2509 10 -57.2719 11 -55.3588 12 -54.4453 13 -54.3244 14 -55.8760 15 -54.3767 16 -54.4952 17 -55.6858 18 -54.2638 19 -54.3651 20 -55.4106 21 -54.4192 22 -54.2578 23 -57.4345 24 -55.5420 25 -55.5367 26 -57.4706 27 -55.4392 28 -55.5452 29 -55.5141 30 -55.3623 31 -57.4106 32 -57.4552 33 -55.3303 34 -54.1364 35 -54.0863 36 -55.4477 37 -53.8956 38 -54.1550 39 -55.5891 40 -54.1542 41 -54.3229 42 -55.2716 43 -54.2841 44 -54.1445 45 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0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.2546960 -16.4443372 -18.9661734 2.2278114 -1.2950139 4.4850234 in kB -13.2097916 -10.7247360 -12.3694375 1.4529432 -0.8445875 2.9250611 external PRESSURE = -12.1013217 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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12.20986 -0.003194 0.001153 0.002793 10.56540 1.49748 12.60649 0.001061 -0.001218 -0.006914 10.19789 1.94647 0.40332 0.004482 0.003632 0.004148 11.16806 2.41333 1.29188 -0.001955 -0.005132 -0.005505 12.51440 2.37459 0.92050 -0.003254 0.002976 0.004870 12.88952 1.90208 13.13635 -0.003222 -0.002188 -0.003808 9.77230 3.41183 3.05283 0.000122 0.002732 -0.003463 8.82309 4.06032 2.25541 -0.012512 0.004266 -0.002986 7.75955 4.74391 2.85302 -0.005222 0.003645 -0.007294 7.63314 4.78482 4.24028 0.010682 -0.013042 -0.002844 8.57861 4.11911 5.03402 -0.003093 0.001133 0.004398 9.63631 3.43310 4.44939 -0.003907 -0.000320 0.006787 5.39912 5.41192 5.41110 -0.014972 -0.016060 -0.007042 5.12300 6.55466 6.35736 0.005905 0.004199 -0.006680 6.23260 7.40878 6.34598 0.000742 0.005850 0.003844 7.17946 6.91509 5.32250 0.010917 0.022345 0.006445 6.37595 8.49451 7.20739 0.007737 -0.006926 -0.014322 5.30458 8.70681 8.06300 -0.005642 -0.005613 0.000152 4.15136 7.92067 8.02663 -0.010775 -0.010659 -0.002548 4.02879 6.81154 7.18481 -0.005958 0.003628 0.011467 3.14820 8.54975 8.93475 0.028520 -0.002841 -0.015698 5.10483 9.81229 9.02997 0.011321 0.020078 0.013725 3.04369 10.84520 10.00154 0.004536 0.005657 0.004458 1.67969 11.00288 9.73230 -0.010059 -0.000841 -0.002905 1.01401 12.17525 10.08225 -0.003398 0.002267 0.002466 1.72022 13.25504 10.62086 0.001241 -0.018542 -0.002575 3.05027 13.05485 11.00608 0.007464 -0.004586 0.000438 3.70430 11.85525 10.72337 0.004058 -0.004663 -0.003037 1.50361 3.63857 10.02684 0.005180 0.004432 0.005747 0.09825 3.07437 10.19234 0.014879 -0.012285 -0.005625 12.56923 3.60889 9.21120 0.000634 0.006890 -0.003205 12.96294 4.32784 8.13371 -0.002550 0.001291 -0.006589 0.90052 4.54617 7.84686 -0.009802 -0.001444 -0.003661 1.86173 4.18892 8.72832 -0.000139 -0.008926 0.006912 11.07989 5.90502 7.93540 0.014557 -0.014014 -0.003941 10.87231 7.03377 7.02327 0.000474 0.013230 -0.013398 11.51336 6.74965 5.80840 -0.005038 0.004271 0.003201 12.29562 5.50101 5.98932 0.002712 -0.012422 0.002944 11.38791 7.57785 4.69561 0.006306 -0.002031 -0.015570 10.63146 8.72542 4.91321 0.007333 -0.020240 0.010708 10.10991 9.05539 6.16620 0.003909 -0.009218 -0.000949 10.19005 8.21701 7.26656 -0.012437 0.013030 0.003493 9.33163 10.30373 6.04324 0.025291 -0.031102 -0.009890 10.09929 9.71074 3.93620 -0.005102 0.008796 -0.014397 8.61888 11.74163 4.16109 -0.001202 0.021035 0.015805 7.82548 11.63488 3.01499 -0.004155 0.007512 -0.003244 7.04143 12.71188 2.59931 0.002690 -0.010465 -0.005436 7.05410 0.36228 3.34329 -0.017179 0.015518 -0.009558 7.89090 0.48251 4.45821 0.022539 -0.012779 0.015398 8.67359 12.95367 4.86255 0.005233 -0.006490 0.010310 5.60369 1.72661 1.95080 0.000035 0.006293 -0.004586 4.42222 2.46437 2.07002 0.016968 -0.010864 -0.024985 3.76859 2.87792 0.91199 -0.006255 0.003647 0.010015 4.27413 2.55097 13.12086 0.001774 -0.002004 0.000820 5.45153 1.80906 13.02683 -0.003508 -0.001544 -0.006435 6.13624 1.40298 0.70069 -0.026700 0.011547 0.020361 12.07760 6.89726 10.96382 0.001288 0.023542 -0.012487 3.39219 8.55075 1.85450 -0.012558 -0.007307 -0.005780 6.18934 2.16289 8.85311 -0.003634 -0.004224 -0.004456 8.41781 7.48000 12.33504 0.003054 -0.004253 0.006394 13.38539 13.07581 4.39000 0.000925 0.000569 -0.007756 12.27510 1.06419 10.89389 -0.012656 -0.002257 -0.000463 6.71131 5.66323 4.90300 0.004731 -0.001858 -0.008785 3.74814 9.72044 9.46691 -0.014029 -0.006891 -0.000366 12.04364 5.06749 7.33644 -0.001786 -0.000711 0.000169 9.30716 10.61939 4.68148 0.005899 -0.004963 -0.034186 3.80051 11.17924 6.72168 0.005671 0.016652 0.025753 12.20419 4.88427 12.12597 -0.001200 -0.009976 0.002497 12.53424 9.00202 10.08290 0.006617 -0.037886 0.026766 3.08996 6.30748 2.48107 0.000372 -0.003673 -0.003270 3.31880 10.54082 0.60726 -0.005364 -0.012395 -0.006328 12.25614 11.52468 12.63850 0.001758 0.001921 -0.016927 7.75724 1.06468 10.21695 -0.004362 0.003148 0.004208 4.81428 3.83943 7.97336 -0.003185 0.003507 -0.010190 9.76706 5.78592 13.27375 0.011492 -0.002959 0.010960 6.51611 8.45678 11.34418 0.000374 -0.001314 -0.001154 10.91820 2.79462 2.60256 0.006018 -0.003090 0.002464 11.94188 11.34814 5.04636 0.003005 0.002283 0.001428 1.50699 1.25975 4.57182 -0.002135 -0.001803 -0.001715 10.34951 13.37500 10.31144 0.013506 0.009565 -0.004075 2.28084 3.69348 10.98664 -0.005097 -0.005143 -0.011476 1.22453 1.00739 10.82741 -0.004135 0.025609 0.010440 4.69869 4.46428 5.12098 0.008915 0.015275 0.003919 8.17887 7.47146 4.88786 -0.011126 -0.013026 0.000113 2.01040 8.14943 9.14997 -0.025973 -0.010432 0.006827 5.91591 10.65627 9.36406 -0.011056 -0.013280 -0.006405 6.23826 1.44247 3.14714 0.005013 0.003677 0.009320 10.52977 5.69712 9.01535 -0.010057 -0.005292 0.023136 13.03808 4.93520 5.20635 0.000747 -0.001749 -0.002727 8.77589 10.91995 6.94851 -0.022921 0.025175 0.034778 10.24328 9.73219 2.72844 -0.005790 0.003196 0.020401 1.35490 9.94276 11.91724 -0.000588 0.005650 -0.006347 1.05535 5.30694 0.49608 -0.001264 -0.004409 0.007108 5.22995 10.41881 2.41390 -0.001433 -0.002176 0.005196 5.40052 11.69150 4.54136 0.007438 0.006501 0.002581 2.22103 9.30434 6.20637 -0.004544 0.001441 0.005158 2.06418 8.02043 4.08205 -0.005120 -0.000633 -0.000194 6.51385 11.64948 6.72045 -0.003341 0.002408 0.001951 7.52833 0.10203 7.73936 0.004693 0.002508 0.000949 3.61250 1.73715 8.50659 0.006372 0.003533 -0.001954 2.59128 13.23223 7.49032 0.002190 -0.000183 0.001835 5.39718 6.22267 9.65904 0.005086 -0.008609 -0.000795 8.93327 3.32649 11.87840 -0.006700 0.008876 0.004514 10.28335 7.74441 0.77192 -0.000839 -0.002397 0.003302 12.02074 9.48671 0.85560 -0.000655 0.004106 -0.001234 10.16639 11.52051 11.01702 0.005826 -0.000466 -0.006100 8.43407 9.76665 10.89905 0.007282 0.002292 -0.010065 1.24423 11.88757 0.10388 0.000339 0.002815 0.003802 1.80795 12.58237 2.42214 -0.000883 0.001625 0.001236 11.07513 13.13479 3.24111 -0.001271 0.001419 -0.000426 10.51346 12.33956 0.97053 0.005326 0.002559 -0.002895 1.47043 1.83705 7.59877 0.006821 0.001049 0.000094 10.92084 12.28811 7.70390 -0.000346 0.003136 -0.002099 9.79906 1.12339 11.93001 -0.001776 0.002401 -0.004276 9.14899 1.90992 0.69606 -0.003992 0.000137 0.000949 13.27215 2.69256 1.63860 -0.000952 -0.001509 -0.002986 0.47765 1.86052 12.88462 -0.000355 0.000396 -0.002069 8.94888 4.09819 1.17633 -0.001710 0.000463 0.008647 7.04158 5.28043 2.23076 0.000051 0.001372 0.000974 8.49239 4.16343 6.12236 -0.000738 0.001607 -0.007046 10.38699 2.92658 5.05850 -0.007009 0.005368 -0.004134 7.24876 9.14739 7.21502 -0.003314 -0.008467 -0.004160 3.13483 6.19177 7.17005 -0.004746 0.004319 0.000070 1.10159 10.20297 9.27705 -0.004348 -0.009295 -0.002161 13.41522 12.20121 9.92123 0.009186 -0.002521 0.002150 3.58347 0.31872 11.51806 -0.008049 -0.006597 -0.001602 4.74469 11.73493 11.01330 -0.006042 0.000643 -0.000473 13.24715 3.37825 11.20395 0.001109 0.004970 0.006174 11.51296 3.44542 9.42106 0.000008 0.002696 0.002947 1.16882 5.02978 6.90732 0.000914 -0.002897 -0.004912 2.91420 4.39824 8.54175 0.007557 -0.003408 -0.005369 11.81993 7.32808 3.72538 -0.011371 0.006512 0.013291 9.74035 8.46203 8.22962 0.006329 -0.007886 -0.009815 7.79587 10.69598 2.46357 0.000372 -0.014684 -0.006921 6.38671 12.59931 1.73602 0.008849 0.005020 0.009648 7.88384 1.41994 5.01065 -0.000395 0.004748 -0.001919 9.30175 13.04380 5.74707 -0.008316 0.000179 -0.012027 4.04924 2.71739 3.06285 -0.002736 0.009947 0.020420 2.85494 3.46805 1.00032 0.000230 0.003836 0.004183 5.85554 1.52681 12.05463 -0.001610 -0.002200 -0.010491 7.06747 0.84630 0.61279 0.019338 -0.011665 -0.007065 11.29470 6.64135 10.35375 -0.005063 -0.008920 -0.004497 3.74692 2.87739 12.22637 -0.006108 -0.004232 0.005106 ----------------------------------------------------------------------------------- total drift: -0.020501 -0.047474 0.053058 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6434806833 eV energy without entropy= -1428.6924817833 energy(sigma->0) = -1428.65981438 d Force = 0.1641210E-03[ 0.124E-04, 0.316E-03] d Energy = 0.1980213E-03-0.339E-04 d Force =-0.1089594E+01[-0.109E+01,-0.109E+01] d Ewald =-0.1089593E+01-0.273E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.2283181E-03 (-0.7269390E-02) number of electron 692.0000101 magnetization augmentation part 29.5097034 magnetization free energy = -0.142864371001E+04 energy without entropy= -0.142869269863E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 2) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) :-0.1234105E-03 (-0.1551301E-03) number of electron 692.0000101 magnetization augmentation part 29.5096306 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9755 0.9755 free energy = -0.142864383342E+04 energy without entropy= -0.142869282090E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 3) --------------------------------------- eigenvalue-minimisations : 924 total energy-change (2. order) : 0.7646056E-05 (-0.3843705E-05) number of electron 692.0000101 magnetization augmentation part 29.5096306 magnetization free energy = -0.142864382577E+04 energy without entropy= -0.142869281112E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1546 2 -55.2458 3 -55.2633 4 -57.1727 5 -55.1098 6 -55.3136 7 -55.3298 8 -55.2139 9 -57.2508 10 -57.2724 11 -55.3594 12 -54.4458 13 -54.3252 14 -55.8760 15 -54.3771 16 -54.4955 17 -55.6860 18 -54.2638 19 -54.3657 20 -55.4109 21 -54.4194 22 -54.2575 23 -57.4345 24 -55.5415 25 -55.5360 26 -57.4703 27 -55.4388 28 -55.5443 29 -55.5134 30 -55.3621 31 -57.4104 32 -57.4554 33 -55.3301 34 -54.1366 35 -54.0859 36 -55.4471 37 -53.8962 38 -54.1554 39 -55.5885 40 -54.1540 41 -54.3228 42 -55.2711 43 -54.2840 44 -54.1439 45 -57.3200 46 -55.3487 47 -55.4289 48 -57.3139 49 -55.2971 50 -55.4977 51 -55.2719 52 -55.2188 53 -56.9571 54 -57.5089 55 -55.3869 56 -54.2175 57 -54.3061 58 -55.7162 59 -54.1906 60 -54.2883 61 -55.9934 62 -54.4014 63 -54.5740 64 -55.4185 65 -54.6773 66 -54.5198 67 -57.2329 68 -55.4046 69 -55.4007 70 -57.2891 71 -55.2411 72 -55.3432 73 -55.3950 74 -55.3257 75 -57.3333 76 -57.1781 77 -55.3225 78 -54.1864 79 -54.2385 80 -55.7630 81 -54.1492 82 -54.1995 83 -56.4654 84 -55.0534 85 -55.0470 86 -56.0610 87 -55.1945 88 -54.6340 89 -57.8833 90 -55.6129 91 -55.6171 92 -57.7292 93 -55.4254 94 -55.4531 95 -55.4353 96 -55.4145 97 -57.3600 98 -57.3057 99 -55.4581 100 -54.5561 101 -54.4437 102 -55.8796 103 -54.3290 104 -54.5349 105 -55.4739 106 -53.8023 107 -53.8643 108 -53.6625 109 -53.9896 110 -54.0591 111 -70.2765 112 -70.6277 113 -70.9153 114 -70.8827 115 -70.7009 116 -70.5772 117 -70.6086 118 -70.7030 119 -71.1983 120 -70.8074 121 -77.2669 122 -75.8452 123 -75.8166 124 -75.9516 125 -76.0087 126 -76.8759 127 -76.1075 128 -76.1921 129 -76.1495 130 -76.1597 131 -77.3097 132 -76.0974 133 -75.9492 134 -75.5380 135 -75.7640 136 -77.1936 137 -75.8615 138 -76.0208 139 -76.0177 140 -75.8848 141 -77.1448 142 -76.7034 143 -76.4528 144 -76.0750 145 -75.9959 146 -37.9673 147 -38.1230 148 -37.6299 149 -37.6399 150 -37.7623 151 -37.7747 152 -37.4779 153 -37.5202 154 -37.7549 155 -37.6589 156 -38.4103 157 -38.2219 158 -37.2943 159 -37.4202 160 -36.9729 161 -37.2937 162 -37.3432 163 -37.4335 164 -37.5862 165 -37.4527 166 -38.3002 167 -38.1363 168 -37.2499 169 -37.7273 170 -37.4165 171 -37.4454 172 -37.6346 173 -37.7320 174 -38.0352 175 -37.8679 176 -38.1768 177 -38.2722 178 -37.2819 179 -37.6914 180 -37.3812 181 -37.2099 182 -37.8917 183 -38.1220 184 -38.1962 185 -37.7507 186 -38.3342 187 -38.3679 188 -37.7170 189 -37.7573 190 -37.6131 191 -37.8233 192 -36.9017 193 -37.0567 194 -37.3433 195 -37.5900 196 -39.8535 197 -36.8180 E-fermi : -0.4037 XC(G=0): -7.3469 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9944 2.00000 2 -22.6709 2.00000 3 -22.6660 2.00000 4 -22.6293 2.00000 5 -22.6207 2.00000 6 -22.5802 2.00000 7 -22.5670 2.00000 8 -22.5410 2.00000 9 -22.4710 2.00000 10 -22.4484 2.00000 11 -22.4037 2.00000 12 -22.3990 2.00000 13 -22.3535 2.00000 14 -22.3004 2.00000 15 -22.2253 2.00000 16 -22.1063 2.00000 17 -22.0900 2.00000 18 -21.9860 2.00000 19 -21.9356 2.00000 20 -21.8994 2.00000 21 -21.8836 2.00000 22 -21.8646 2.00000 23 -21.7991 2.00000 24 -21.7390 2.00000 25 -21.4976 2.00000 26 -20.2783 2.00000 27 -19.9564 2.00000 28 -19.8933 2.00000 29 -19.8802 2.00000 30 -19.7775 2.00000 31 -19.7372 2.00000 32 -19.7357 2.00000 33 -19.6955 2.00000 34 -19.6516 2.00000 35 -19.3869 2.00000 36 -18.1663 2.00000 37 -18.1075 2.00000 38 -17.9804 2.00000 39 -17.9314 2.00000 40 -17.7577 2.00000 41 -17.2866 2.00000 42 -17.1352 2.00000 43 -17.1197 2.00000 44 -16.9807 2.00000 45 -16.9091 2.00000 46 -16.8503 2.00000 47 -16.7674 2.00000 48 -16.6919 2.00000 49 -16.5954 2.00000 50 -16.4084 2.00000 51 -16.0257 2.00000 52 -15.9595 2.00000 53 -15.8629 2.00000 54 -15.7580 2.00000 55 -15.6265 2.00000 56 -15.3694 2.00000 57 -15.2760 2.00000 58 -15.2576 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-0.000119 0.008187 0.015207 2.85509 3.46830 1.00084 0.000514 0.003103 0.004789 5.85496 1.52650 12.05461 -0.001219 -0.002925 -0.009926 7.06742 0.84614 0.61252 0.013375 -0.008332 -0.005443 11.29505 6.64080 10.35391 -0.005205 -0.008322 -0.004721 3.74632 2.87702 12.22671 -0.005566 -0.004283 0.005561 ----------------------------------------------------------------------------------- total drift: -0.023352 -0.036794 0.035013 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6438257707 eV energy without entropy= -1428.6928111218 energy(sigma->0) = -1428.66015422 d Force = 0.3307521E-03[ 0.282E-03, 0.379E-03] d Energy = 0.3450875E-03-0.143E-04 d Force =-0.7945295E+00[-0.794E+00,-0.795E+00] d Ewald =-0.7945293E+00-0.212E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000345 1 .order -0.000331 -0.000379 -0.000282 (g-gl).g = 0.231E-02 g.g = 0.218E-02 gl.gl = 0.180E-02 g(Force) = 0.218E-02 g(Stress)= 0.000E+00 ortho = 0.418E-04 gamma = 1.28593 trial = 0.16938 opt step = 0.66432 (harmonic = 0.66432) maximal distance =0.00295935 next E = -1428.644224 (d E = -0.00074) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.6355663E-03 (-0.6167650E-01) number of electron 692.0000100 magnetization augmentation part 29.5109058 magnetization free energy = -0.142864319785E+04 energy without entropy= -0.142869198872E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 2) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) :-0.1007168E-02 (-0.1285540E-02) number of electron 692.0000100 magnetization augmentation part 29.5107611 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9937 0.9937 free energy = -0.142864420502E+04 energy without entropy= -0.142869304013E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 3) --------------------------------------- eigenvalue-minimisations : 1060 total energy-change (2. order) : 0.6444999E-04 (-0.3505535E-04) number of electron 692.0000100 magnetization augmentation part 29.5107735 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5068 0.9927 2.0209 free energy = -0.142864414057E+04 energy without entropy= -0.142869292226E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 4) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) :-0.1375091E-05 (-0.1617312E-04) number of electron 692.0000100 magnetization augmentation part 29.5108003 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3986 2.3060 0.9449 0.9449 free energy = -0.142864414194E+04 energy without entropy= -0.142869285982E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 5) --------------------------------------- eigenvalue-minimisations : 732 total energy-change (2. order) : 0.2818124E-06 (-0.2824039E-05) number of electron 692.0000100 magnetization augmentation part 29.5108003 magnetization free energy = -0.142864414166E+04 energy without entropy= -0.142869284559E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2455 3 -55.2623 4 -57.1718 5 -55.1097 6 -55.3132 7 -55.3293 8 -55.2135 9 -57.2516 10 -57.2742 11 -55.3627 12 -54.4491 13 -54.3284 14 -55.8778 15 -54.3804 16 -54.4989 17 -55.6852 18 -54.2623 19 -54.3650 20 -55.4098 21 -54.4186 22 -54.2559 23 -57.4344 24 -55.5411 25 -55.5354 26 -57.4701 27 -55.4387 28 -55.5441 29 -55.5131 30 -55.3617 31 -57.4097 32 -57.4560 33 -55.3297 34 -54.1367 35 -54.0847 36 -55.4462 37 -53.8960 38 -54.1556 39 -55.5873 40 -54.1526 41 -54.3216 42 -55.2695 43 -54.2832 44 -54.1427 45 -57.3192 46 -55.3482 47 -55.4282 48 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129 -76.1472 130 -76.1607 131 -77.3106 132 -76.0983 133 -75.9474 134 -75.5393 135 -75.7620 136 -77.1898 137 -75.8618 138 -76.0209 139 -76.0136 140 -75.8887 141 -77.1442 142 -76.7035 143 -76.4531 144 -76.0728 145 -75.9970 146 -37.9639 147 -38.1219 148 -37.6329 149 -37.6366 150 -37.7611 151 -37.7775 152 -37.4812 153 -37.5201 154 -37.7549 155 -37.6611 156 -38.4103 157 -38.2234 158 -37.2954 159 -37.4223 160 -36.9760 161 -37.2958 162 -37.3423 163 -37.4340 164 -37.5874 165 -37.4520 166 -38.2948 167 -38.1375 168 -37.2491 169 -37.7257 170 -37.4167 171 -37.4444 172 -37.6355 173 -37.7344 174 -38.0381 175 -37.8690 176 -38.1792 177 -38.2700 178 -37.2812 179 -37.6978 180 -37.3859 181 -37.2139 182 -37.8916 183 -38.1184 184 -38.1961 185 -37.7479 186 -38.3370 187 -38.3738 188 -37.7147 189 -37.7628 190 -37.6124 191 -37.8248 192 -36.8956 193 -37.0563 194 -37.3432 195 -37.5837 196 -39.8518 197 -36.8163 E-fermi : -0.4032 XC(G=0): -7.3467 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band 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0.003 -0.069 0.045 0.035 0.027 0.130 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3793.31374 179.20947 -2955.71918 -168.44418 2244.63497 1145.24774 Hartree 6037.63536 9719.20358 6532.05922 -299.12899 1145.01486 224.99051 E(xc) -2772.68575 -2774.27340 -2772.13197 1.01935 5.75650 4.93096 Local -10878.06538-18618.25364-12263.47223 494.92315 -3319.27997 -1289.52405 n-local -1259.88325 -1258.78934 -1258.04665 -8.26894 0.17985 -5.24704 augment 137.10885 139.38189 140.81308 -0.36548 2.30129 0.20662 Kinetic 11613.40782 11701.46098 11661.76582 -17.41564 -79.99253 -76.04798 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- 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Ewald =-0.2318688E+01-0.351E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.2478821E-04 (-0.3178756E-02) number of electron 692.0000100 magnetization augmentation part 29.5104623 magnetization free energy = -0.142864411716E+04 energy without entropy= -0.142869284461E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 2) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) :-0.4876012E-04 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0.001226 0.60649 1.17409 7.63026 0.017926 0.018769 -0.005037 13.30707 0.97231 8.77899 -0.004364 -0.003599 0.002200 12.14461 0.20686 8.75742 -0.012374 -0.012047 -0.014426 11.78053 12.95877 7.67016 0.017003 0.018360 0.000990 11.45258 0.31103 10.05426 0.008729 0.010624 -0.000506 0.04026 1.49869 10.19203 0.005527 0.000746 0.007824 11.91464 1.48367 12.20957 0.006273 0.006269 -0.009586 10.56406 1.49830 12.60588 0.006107 -0.005878 -0.001540 10.19735 1.94706 0.40307 -0.012474 -0.002780 -0.007889 11.16740 2.41337 1.29158 -0.000259 -0.001122 -0.011017 12.51351 2.37460 0.91987 0.004505 0.000671 0.002318 12.88841 1.90226 13.13547 0.001482 -0.001575 0.011695 9.77166 3.41235 3.05214 -0.007250 0.002728 0.000681 8.82194 4.06087 2.25525 0.004084 -0.007593 -0.008587 7.75859 4.74412 2.85268 0.004774 0.001688 -0.009840 7.63343 4.78504 4.23972 -0.015582 -0.010482 0.002752 8.57794 4.11908 5.03365 0.012562 -0.000744 -0.001938 9.63570 3.43350 4.44864 -0.002613 -0.003306 0.008665 5.39859 5.41203 5.41015 0.000063 0.000222 0.005710 5.12206 6.55446 6.35684 0.004862 0.012280 0.002319 6.23168 7.40857 6.34602 0.006080 -0.004524 -0.009878 7.17881 6.91446 5.32249 -0.009191 0.018459 0.017788 6.37536 8.49459 7.20694 -0.010732 -0.014594 -0.004971 5.30366 8.70662 8.06247 -0.007156 0.007509 0.005067 4.15016 7.92089 8.02622 -0.000996 -0.026816 -0.014518 4.02767 6.81121 7.18462 0.000452 0.009778 0.004694 3.14752 8.54994 8.93424 -0.007620 -0.019753 -0.007243 5.10365 9.81259 9.02966 -0.000291 -0.017302 -0.009367 3.04233 10.84505 10.00099 0.003324 0.004087 0.006071 1.67806 11.00274 9.73207 0.012114 -0.012589 -0.004663 1.01311 12.17521 10.08215 0.012679 -0.013666 0.000074 1.72007 13.25396 10.62070 -0.021990 0.021478 0.001577 3.04991 13.05403 11.00586 -0.001079 -0.002625 -0.003374 3.70370 11.85467 10.72272 -0.001769 -0.008713 -0.003454 1.50449 3.63748 10.02548 0.014281 0.002306 0.018522 0.09892 3.07397 10.19234 0.011025 0.000460 -0.015545 12.56971 3.60917 9.21136 -0.008169 0.001746 0.003184 12.96323 4.32761 8.13330 -0.013783 -0.010056 0.005232 0.90030 4.54529 7.84592 0.007607 0.001005 -0.002244 1.86202 4.18798 8.72701 0.003904 -0.008397 -0.001402 11.07998 5.90415 7.93577 0.000298 -0.003105 0.005404 10.87226 7.03353 7.02343 0.006202 -0.007546 -0.005774 11.51328 6.74882 5.80843 -0.011814 0.017798 0.000913 12.29509 5.49983 5.98916 0.006238 -0.006021 -0.001359 11.38808 7.57751 4.69559 -0.001303 -0.008614 0.002832 10.63143 8.72490 4.91348 0.005780 -0.020101 0.015145 10.10985 9.05489 6.16660 0.004126 -0.007635 -0.004013 10.18994 8.21676 7.26714 0.003206 0.001285 -0.021312 9.33178 10.30317 6.04360 0.001089 -0.006320 0.014562 10.09888 9.71022 3.93666 -0.003219 0.007669 0.005571 8.61897 11.74130 4.16192 -0.000118 0.012800 -0.000035 7.82586 11.63499 3.01553 -0.002506 -0.012770 -0.002997 7.04203 12.71179 2.59987 0.012799 0.012198 0.012997 7.05530 0.36260 3.34377 -0.009545 0.007364 -0.002339 7.89227 0.48219 4.45918 0.006931 -0.004101 -0.003433 8.67449 12.95294 4.86321 -0.003593 0.004006 0.010491 5.60458 1.72672 1.95104 -0.005025 0.011245 0.003582 4.42359 2.46491 2.07060 -0.000969 -0.001859 0.003405 3.76862 2.87801 0.91330 0.001176 0.003209 -0.006041 4.27321 2.55047 13.12162 -0.001797 -0.004263 0.009192 5.45045 1.80824 13.02704 -0.013152 0.005043 -0.001299 6.13556 1.40283 0.70097 0.009584 -0.011469 -0.005067 12.07836 6.89645 10.96441 0.003013 -0.006645 0.000546 3.39217 8.55142 1.85478 -0.002150 0.005447 0.016644 6.18959 2.16240 8.85307 0.010608 0.029219 0.016590 8.41863 7.48102 12.33506 -0.001017 -0.002419 0.007601 13.38519 13.07544 4.38950 -0.004395 -0.003045 0.009145 12.27412 1.06471 10.89359 -0.017065 -0.008010 -0.009134 6.71103 5.66270 4.90202 -0.007697 0.021824 0.010850 3.74677 9.72027 9.46652 -0.006142 0.003613 0.000990 12.04350 5.06662 7.33626 -0.009035 0.001759 0.005942 9.30686 10.61871 4.68152 0.003095 -0.006061 0.001117 3.80115 11.18012 6.72294 -0.000088 -0.011429 -0.000408 12.20498 4.88307 12.12693 0.007003 0.007879 0.001211 12.53512 9.00025 10.08350 -0.005103 0.010923 -0.019141 3.08956 6.30862 2.48284 0.001683 0.001338 -0.000817 3.31876 10.54104 0.60691 0.000212 0.003363 -0.007880 12.25707 11.52520 12.63807 -0.004803 -0.003495 -0.028379 7.75617 1.06496 10.21914 -0.002025 -0.007800 0.004669 4.81616 3.83970 7.97268 -0.003316 0.002879 -0.013355 9.76737 5.78660 13.27406 0.000309 0.008431 0.003550 6.51730 8.45769 11.34259 0.001461 0.005970 0.002919 10.91735 2.79487 2.60181 0.004865 0.000734 0.010737 11.94153 11.34797 5.04648 -0.002284 -0.010641 -0.000966 1.50688 1.25897 4.57182 0.003042 0.003234 -0.004960 10.34881 13.37596 10.31002 -0.020522 -0.005971 0.006302 2.28292 3.69156 10.98459 -0.009808 -0.006370 -0.020455 1.22356 1.00700 10.82776 0.008802 -0.000405 0.007208 4.69820 4.46481 5.12064 -0.015166 -0.016190 -0.008975 8.17803 7.47110 4.88882 0.014602 -0.000745 -0.010041 2.00954 8.14900 9.14990 -0.002912 -0.001333 0.000547 5.91488 10.65595 9.36311 0.005189 0.014045 0.007017 6.24015 1.44326 3.14697 0.012205 0.001125 0.017678 10.52990 5.69643 9.01622 0.006023 -0.002535 -0.005903 13.03760 4.93405 5.20610 -0.004290 -0.001255 0.000219 8.77592 10.91972 6.94950 0.000485 -0.000042 -0.003326 10.24279 9.73216 2.72933 0.000672 -0.000443 -0.017328 1.35554 9.94224 11.91715 -0.002143 -0.009129 -0.000957 1.05545 5.30702 0.49832 -0.001310 -0.000330 0.004230 5.23031 10.41934 2.41427 -0.002729 -0.000793 0.011082 5.40082 11.69188 4.54237 -0.005192 -0.006782 0.002825 2.22034 9.30565 6.20609 0.001959 0.006672 0.001058 2.06314 8.02190 4.08149 -0.002119 0.004688 0.005684 6.51394 11.65011 6.72158 0.011572 -0.012353 -0.005332 7.52924 0.10289 7.73991 0.001990 0.001250 0.002716 3.61388 1.73867 8.50648 0.001536 -0.003887 -0.003782 2.59279 13.23287 7.49079 -0.012740 -0.005126 -0.000881 5.39830 6.22336 9.65778 0.002760 -0.005531 -0.002418 8.93258 3.32670 11.88038 0.000566 0.003312 0.009283 10.28280 7.74602 0.77239 0.002170 0.000183 0.004778 12.01995 9.48848 0.85573 0.009862 0.006154 0.005293 10.16870 11.51960 11.01519 0.003429 0.006315 -0.014996 8.43652 9.76592 10.89666 0.003275 0.001127 -0.008844 1.24500 11.88757 0.10435 0.001717 0.001391 0.001398 1.80807 12.58193 2.42304 -0.000138 0.000779 0.001375 11.07512 13.13494 3.24046 -0.002879 0.000356 0.000587 10.51432 12.34009 0.96947 0.004061 0.002778 -0.003628 1.47081 1.83662 7.59861 -0.008289 -0.011934 0.000267 10.91974 12.28859 7.70344 -0.003139 -0.000729 -0.001493 9.79792 1.12405 11.92925 -0.004129 0.004031 -0.002245 9.14843 1.91042 0.69569 -0.004911 0.001311 0.003130 13.27127 2.69205 1.63810 0.001473 -0.000143 -0.002736 0.47670 1.86010 12.88396 -0.005839 0.000941 -0.002540 8.94807 4.09825 1.17651 -0.003662 0.002563 -0.003289 7.04092 5.28058 2.23050 -0.007280 0.005434 -0.001309 8.49194 4.16375 6.12179 -0.002109 0.000561 -0.001462 10.38622 2.92692 5.05759 -0.002478 0.002301 -0.001239 7.24788 9.14747 7.21490 0.003188 -0.005236 -0.005416 3.13351 6.19164 7.16949 -0.002976 0.005386 0.001303 1.10081 10.20207 9.27696 -0.008701 -0.004886 -0.001250 13.41511 12.20091 9.92127 -0.019603 0.003915 -0.000331 3.58211 0.31821 11.51761 0.001817 -0.000435 0.004596 4.74382 11.73396 11.01272 0.000555 -0.000766 0.000054 13.24874 3.37850 11.20406 0.000641 0.003252 0.005528 11.51310 3.44600 9.42189 0.013452 0.004988 -0.000729 1.16834 5.02862 6.90626 0.002182 -0.001703 -0.007773 2.91482 4.39656 8.53958 -0.003023 -0.004448 -0.003088 11.81963 7.32781 3.72543 -0.007360 0.004637 0.005374 9.74080 8.46149 8.22975 -0.003598 -0.002378 0.010038 7.79627 10.69546 2.46450 -0.000519 -0.003331 -0.003256 6.38799 12.60006 1.73682 -0.004569 0.000732 -0.007909 7.88555 1.41992 5.01125 0.000755 0.001333 -0.001306 9.30225 13.04264 5.74761 -0.000659 0.001219 -0.002399 4.05121 2.71901 3.06406 0.005364 0.004179 0.002970 2.85543 3.46888 1.00202 0.001274 0.001311 0.005685 5.85366 1.52581 12.05456 -0.000115 -0.003783 -0.008549 7.06731 0.84578 0.61190 -0.000375 -0.000085 -0.002283 11.29585 6.63955 10.35427 -0.005353 -0.007102 -0.005401 3.74496 2.87619 12.22747 -0.004385 -0.003553 0.005584 ----------------------------------------------------------------------------------- total drift: -0.012684 -0.042792 0.049783 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6441614321 eV energy without entropy= -1428.6928634280 energy(sigma->0) = -1428.66039543 d Force = 0.2529949E-04[-0.440E-05, 0.550E-04] d Energy = 0.1977049E-04 0.553E-05 d Force = 0.5258920E+00[ 0.526E+00, 0.526E+00] d Ewald = 0.5258922E+00-0.171E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1517666E-03 (-0.1351112E-01) number of electron 692.0000100 magnetization augmentation part 29.5102694 magnetization free energy = -0.142864431768E+04 energy without entropy= -0.142869302152E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 2) --------------------------------------- eigenvalue-minimisations : 988 total energy-change (2. order) :-0.2331149E-03 (-0.2918192E-03) number of electron 692.0000100 magnetization augmentation part 29.5103190 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9318 0.9318 free energy = -0.142864455080E+04 energy without entropy= -0.142869324086E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 3) --------------------------------------- eigenvalue-minimisations : 1060 total energy-change (2. order) : 0.1690771E-04 (-0.6984821E-05) number of electron 692.0000100 magnetization augmentation part 29.5103099 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4798 0.9753 1.9843 free energy = -0.142864453389E+04 energy without entropy= -0.142869323882E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 4) --------------------------------------- eigenvalue-minimisations : 892 total energy-change (2. order) : 0.1398206E-05 (-0.3712390E-05) number of electron 692.0000100 magnetization augmentation part 29.5103099 magnetization free energy = -0.142864453249E+04 energy without entropy= -0.142869319500E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1545 2 -55.2463 3 -55.2633 4 -57.1717 5 -55.1106 6 -55.3143 7 -55.3303 8 -55.2144 9 -57.2526 10 -57.2746 11 -55.3631 12 -54.4491 13 -54.3287 14 -55.8789 15 -54.3807 16 -54.4994 17 -55.6861 18 -54.2632 19 -54.3657 20 -55.4106 21 -54.4193 22 -54.2570 23 -57.4340 24 -55.5404 25 -55.5347 26 -57.4702 27 -55.4382 28 -55.5436 29 -55.5124 30 -55.3611 31 -57.4100 32 -57.4555 33 -55.3290 34 -54.1361 35 -54.0843 36 -55.4459 37 -53.8953 38 -54.1549 39 -55.5883 40 -54.1533 41 -54.3221 42 -55.2704 43 -54.2836 44 -54.1435 45 -57.3191 46 -55.3481 47 -55.4283 48 -57.3125 49 -55.2970 50 -55.4972 51 -55.2706 52 -55.2178 53 -56.9553 54 -57.5086 55 -55.3856 56 -54.2160 57 -54.3044 58 -55.7149 59 -54.1897 60 -54.2875 61 -55.9924 62 -54.3997 63 -54.5723 64 -55.4175 65 -54.6764 66 -54.5188 67 -57.2319 68 -55.4047 69 -55.4001 70 -57.2880 71 -55.2416 72 -55.3436 73 -55.3950 74 -55.3256 75 -57.3320 76 -57.1797 77 -55.3234 78 -54.1865 79 -54.2383 80 -55.7625 81 -54.1504 82 -54.2006 83 -56.4650 84 -55.0533 85 -55.0468 86 -56.0605 87 -55.1938 88 -54.6333 89 -57.8849 90 -55.6136 91 -55.6178 92 -57.7304 93 -55.4252 94 -55.4530 95 -55.4353 96 -55.4139 97 -57.3599 98 -57.3048 99 -55.4560 100 -54.5552 101 -54.4419 102 -55.8789 103 -54.3277 104 -54.5326 105 -55.4726 106 -53.8018 107 -53.8639 108 -53.6609 109 -53.9888 110 -54.0588 111 -70.2746 112 -70.6303 113 -70.9173 114 -70.8834 115 -70.6991 116 -70.5757 117 -70.6069 118 -70.7041 119 -71.1998 120 -70.8073 121 -77.2698 122 -75.8460 123 -75.8177 124 -75.9531 125 -76.0110 126 -76.8729 127 -76.1061 128 -76.1911 129 -76.1487 130 -76.1600 131 -77.3105 132 -76.0966 133 -75.9480 134 -75.5363 135 -75.7654 136 -77.1917 137 -75.8608 138 -76.0208 139 -76.0133 140 -75.8879 141 -77.1429 142 -76.7036 143 -76.4540 144 -76.0725 145 -75.9954 146 -37.9655 147 -38.1217 148 -37.6339 149 -37.6391 150 -37.7630 151 -37.7768 152 -37.4794 153 -37.5204 154 -37.7569 155 -37.6605 156 -38.4097 157 -38.2213 158 -37.2947 159 -37.4206 160 -36.9737 161 -37.2951 162 -37.3431 163 -37.4341 164 -37.5870 165 -37.4533 166 -38.2982 167 -38.1342 168 -37.2481 169 -37.7262 170 -37.4175 171 -37.4447 172 -37.6367 173 -37.7346 174 -38.0380 175 -37.8698 176 -38.1777 177 -38.2699 178 -37.2814 179 -37.6955 180 -37.3855 181 -37.2141 182 -37.8896 183 -38.1199 184 -38.1961 185 -37.7477 186 -38.3384 187 -38.3714 188 -37.7149 189 -37.7595 190 -37.6107 191 -37.8262 192 -36.8945 193 -37.0566 194 -37.3414 195 -37.5836 196 -39.8506 197 -36.8157 E-fermi : -0.4031 XC(G=0): -7.3468 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9931 2.00000 2 -22.6699 2.00000 3 -22.6652 2.00000 4 -22.6291 2.00000 5 -22.6211 2.00000 6 -22.5805 2.00000 7 -22.5653 2.00000 8 -22.5388 2.00000 9 -22.4712 2.00000 10 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-0.001522 -0.004524 12.04334 5.06629 7.33625 -0.006167 -0.000294 0.005503 9.30678 10.61837 4.68155 -0.000076 -0.000413 0.015258 3.80140 11.18034 6.72343 -0.001604 -0.015158 -0.004245 12.20538 4.88268 12.12732 0.001787 -0.000074 0.002779 12.53541 8.99967 10.08351 -0.002217 0.005191 -0.011914 3.08943 6.30910 2.48353 0.002945 -0.002690 -0.000355 3.31874 10.54117 0.60667 -0.000401 -0.004303 -0.004953 12.25738 11.52536 12.63756 0.000740 0.002482 -0.017391 7.75571 1.06498 10.22006 -0.006053 -0.001389 -0.001574 4.81687 3.83984 7.97225 -0.002923 0.000861 -0.010016 9.76750 5.78697 13.27423 0.011084 0.004372 0.011311 6.51780 8.45813 11.34199 0.001206 0.007171 0.005605 10.91707 2.79498 2.60164 0.004202 0.000930 0.008787 11.94136 11.34777 5.04651 0.002732 -0.002627 0.000051 1.50688 1.25870 4.57177 0.002797 0.003570 -0.004307 10.34829 13.37628 10.30953 -0.007837 -0.002341 0.006262 2.28363 3.69071 10.98353 0.007569 -0.002563 0.007479 1.22327 1.00684 10.82799 0.008197 -0.002774 0.005166 4.69783 4.46483 5.12039 -0.008553 -0.009724 -0.007349 8.17787 7.47095 4.88908 0.009770 -0.001581 -0.006998 2.00916 8.14881 9.14987 0.001769 -0.000766 -0.001226 5.91454 10.65599 9.36281 -0.002415 0.005033 0.004708 6.24104 1.44358 3.14710 0.003121 0.005309 0.010635 10.53002 5.69612 9.01649 0.006454 -0.001641 -0.007511 13.03736 4.93357 5.20600 -0.001575 -0.002952 -0.001774 8.77593 10.91962 6.94986 0.007085 -0.007109 -0.013674 10.24260 9.73215 2.72947 0.001416 -0.001999 -0.011750 1.35577 9.94192 11.91710 -0.002883 -0.008292 -0.001870 1.05547 5.30705 0.49926 -0.001178 0.003311 0.002128 5.23042 10.41955 2.41456 -0.000514 0.000809 0.008966 5.40088 11.69195 4.54281 -0.001669 -0.003132 0.002739 2.22008 9.30625 6.20599 -0.000638 0.005694 0.003269 2.06270 8.02254 4.08133 0.001222 0.008217 0.006459 6.51411 11.65022 6.72197 0.010552 -0.009697 -0.004668 7.52962 0.10325 7.74016 -0.000216 -0.000273 0.002482 3.61445 1.73923 8.50639 -0.001901 -0.002277 -0.002302 2.59325 13.23306 7.49097 -0.013348 -0.004868 -0.001374 5.39878 6.22357 9.65725 0.003257 -0.005664 -0.002523 8.93231 3.32682 11.88129 -0.002444 0.005533 0.007092 10.28261 7.74666 0.77264 0.002586 0.002090 0.003717 12.01975 9.48925 0.85585 0.009520 0.006049 0.004796 10.16966 11.51930 11.01428 0.003020 0.003930 -0.013752 8.43755 9.76564 10.89561 0.003408 0.000896 -0.007310 1.24533 11.88759 0.10455 0.003745 0.000399 -0.000143 1.80811 12.58176 2.42341 0.000146 0.000417 0.000687 11.07508 13.13500 3.24022 -0.002841 0.000068 0.001026 10.51471 12.34033 0.96901 -0.001097 0.002630 -0.004901 1.47087 1.83630 7.59855 -0.002442 -0.007701 -0.000747 10.91927 12.28877 7.70324 0.003576 0.004245 -0.001384 9.79741 1.12436 11.92893 -0.002892 0.004643 -0.001081 9.14815 1.91063 0.69557 -0.006586 0.001414 0.003512 13.27094 2.69184 1.63787 0.003624 0.001075 -0.000855 0.47625 1.85994 12.88367 -0.005747 0.001232 -0.002135 8.94770 4.09831 1.17654 -0.003356 0.002847 -0.009788 7.04056 5.28070 2.23039 -0.008053 0.005922 -0.001803 8.49174 4.16389 6.12155 -0.001841 0.000100 0.000408 10.38589 2.92708 5.05721 0.001405 -0.000235 0.001502 7.24757 9.14744 7.21479 0.000729 -0.007678 -0.005893 3.13294 6.19165 7.16928 -0.000144 0.006800 0.001440 1.10040 10.20166 9.27691 -0.008197 -0.002209 -0.000189 13.41483 12.20083 9.92129 -0.017852 0.004036 -0.000010 3.58159 0.31800 11.51748 0.005076 -0.000038 0.005835 4.74348 11.73356 11.01249 0.002299 -0.001506 -0.000151 13.24938 3.37864 11.20417 0.002480 0.000682 -0.001647 11.51332 3.44629 9.42221 0.010437 0.004293 0.000302 1.16818 5.02813 6.90575 0.002544 -0.001724 -0.007778 2.91503 4.39584 8.53868 -0.004733 -0.004549 -0.002631 11.81942 7.32776 3.72552 -0.004424 0.002655 -0.000077 9.74094 8.46125 8.22992 -0.003007 -0.002077 0.007351 7.79642 10.69521 2.46484 -0.001029 -0.000972 -0.003159 6.38845 12.60036 1.73705 -0.003771 0.000375 -0.006551 7.88624 1.41992 5.01148 0.001555 -0.001773 -0.001926 9.30244 13.04219 5.74780 0.003863 0.002034 0.004028 4.05206 2.71971 3.06457 0.007945 0.002047 -0.003676 2.85564 3.46923 1.00276 0.001647 0.000400 0.005588 5.85291 1.52537 12.05444 -0.002333 -0.002665 -0.003834 7.06724 0.84557 0.61152 -0.003695 0.001646 -0.001114 11.29624 6.63874 10.35442 -0.002169 -0.004415 -0.003553 3.74413 2.87567 12.22798 -0.003055 -0.003610 0.006809 ----------------------------------------------------------------------------------- total drift: -0.013325 -0.046316 0.054403 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6445324910 eV energy without entropy= -1428.6931950030 energy(sigma->0) = -1428.66075333 d Force = 0.3469963E-03[ 0.225E-03, 0.469E-03] d Energy = 0.3710589E-03-0.241E-04 d Force =-0.3353309E+00[-0.335E+00,-0.336E+00] d Ewald =-0.3353323E+00 0.142E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000371 1 .order -0.000347 -0.000469 -0.000225 (g-gl).g = 0.196E-02 g.g = 0.187E-02 gl.gl = 0.218E-02 g(Force) = 0.187E-02 g(Stress)= 0.000E+00 ortho = 0.391E-04 gamma = 0.89635 trial = 0.24590 opt step = 0.47192 (harmonic = 0.47192) maximal distance =0.00195893 next E = -1428.644612 (d E = -0.00045) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.1154836E-04 (-0.1138607E-01) number of electron 692.0000099 magnetization augmentation part 29.5100671 magnetization free energy = -0.142864452234E+04 energy without entropy= -0.142869321889E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 2) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) :-0.1929369E-03 (-0.2425435E-03) number of electron 692.0000099 magnetization augmentation part 29.5101198 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9604 0.9604 free energy = -0.142864471528E+04 energy without entropy= -0.142869338842E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 3) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) : 0.1266313E-04 (-0.5934572E-05) number of electron 692.0000099 magnetization augmentation part 29.5101051 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4992 0.9585 2.0399 free energy = -0.142864470261E+04 energy without entropy= -0.142869339750E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 4) --------------------------------------- eigenvalue-minimisations : 860 total energy-change (2. order) :-0.3731548E-06 (-0.3369691E-05) number of electron 692.0000099 magnetization augmentation part 29.5101051 magnetization free energy = -0.142864470299E+04 energy without entropy= -0.142869335409E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1553 2 -55.2468 3 -55.2640 4 -57.1710 5 -55.1111 6 -55.3149 7 -55.3309 8 -55.2152 9 -57.2535 10 -57.2749 11 -55.3636 12 -54.4494 13 -54.3289 14 -55.8795 15 -54.3810 16 -54.4999 17 -55.6864 18 -54.2633 19 -54.3660 20 -55.4108 21 -54.4194 22 -54.2571 23 -57.4338 24 -55.5399 25 -55.5342 26 -57.4701 27 -55.4378 28 -55.5432 29 -55.5117 30 -55.3608 31 -57.4104 32 -57.4553 33 -55.3284 34 -54.1358 35 -54.0837 36 -55.4454 37 -53.8948 38 -54.1544 39 -55.5888 40 -54.1539 41 -54.3225 42 -55.2709 43 -54.2839 44 -54.1440 45 -57.3191 46 -55.3480 47 -55.4282 48 -57.3124 49 -55.2970 50 -55.4974 51 -55.2703 52 -55.2176 53 -56.9547 54 -57.5088 55 -55.3857 56 -54.2161 57 -54.3044 58 -55.7149 59 -54.1898 60 -54.2877 61 -55.9922 62 -54.3994 63 -54.5723 64 -55.4175 65 -54.6761 66 -54.5185 67 -57.2317 68 -55.4051 69 -55.4001 70 -57.2876 71 -55.2418 72 -55.3439 73 -55.3952 74 -55.3258 75 -57.3319 76 -57.1794 77 -55.3233 78 -54.1865 79 -54.2382 80 -55.7624 81 -54.1503 82 -54.2003 83 -56.4658 84 -55.0534 85 -55.0465 86 -56.0604 87 -55.1939 88 -54.6332 89 -57.8854 90 -55.6130 91 -55.6174 92 -57.7309 93 -55.4243 94 -55.4524 95 -55.4346 96 -55.4132 97 -57.3598 98 -57.3036 99 -55.4551 100 -54.5546 101 -54.4410 102 -55.8787 103 -54.3271 104 -54.5317 105 -55.4727 106 -53.8022 107 -53.8643 108 -53.6610 109 -53.9891 110 -54.0593 111 -70.2741 112 -70.6315 113 -70.9183 114 -70.8830 115 -70.6992 116 -70.5766 117 -70.6066 118 -70.7037 119 -71.2003 120 -70.8068 121 -77.2714 122 -75.8476 123 -75.8162 124 -75.9541 125 -76.0109 126 -76.8731 127 -76.1051 128 -76.1908 129 -76.1499 130 -76.1599 131 -77.3099 132 -76.0957 133 -75.9482 134 -75.5342 135 -75.7677 136 -77.1922 137 -75.8601 138 -76.0200 139 -76.0127 140 -75.8872 141 -77.1430 142 -76.7041 143 -76.4552 144 -76.0723 145 -75.9934 146 -37.9661 147 -38.1213 148 -37.6347 149 -37.6401 150 -37.7638 151 -37.7761 152 -37.4782 153 -37.5204 154 -37.7586 155 -37.6603 156 -38.4094 157 -38.2200 158 -37.2944 159 -37.4195 160 -36.9723 161 -37.2949 162 -37.3440 163 -37.4346 164 -37.5874 165 -37.4547 166 -38.3003 167 -38.1316 168 -37.2473 169 -37.7267 170 -37.4185 171 -37.4449 172 -37.6382 173 -37.7353 174 -38.0386 175 -37.8709 176 -38.1767 177 -38.2694 178 -37.2810 179 -37.6944 180 -37.3859 181 -37.2146 182 -37.8880 183 -38.1206 184 -38.1962 185 -37.7472 186 -38.3400 187 -38.3702 188 -37.7144 189 -37.7578 190 -37.6091 191 -37.8279 192 -36.8927 193 -37.0571 194 -37.3401 195 -37.5827 196 -39.8492 197 -36.8153 E-fermi : -0.4032 XC(G=0): -7.3467 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9935 2.00000 2 -22.6716 2.00000 3 -22.6652 2.00000 4 -22.6287 2.00000 5 -22.6197 2.00000 6 -22.5813 2.00000 7 -22.5652 2.00000 8 -22.5371 2.00000 9 -22.4724 2.00000 10 -22.4458 2.00000 11 -22.4066 2.00000 12 -22.3990 2.00000 13 -22.3507 2.00000 14 -22.2967 2.00000 15 -22.2270 2.00000 16 -22.1033 2.00000 17 -22.0917 2.00000 18 -21.9803 2.00000 19 -21.9343 2.00000 20 -21.9023 2.00000 21 -21.8812 2.00000 22 -21.8648 2.00000 23 -21.7965 2.00000 24 -21.7423 2.00000 25 -21.5086 2.00000 26 -20.2805 2.00000 27 -19.9588 2.00000 28 -19.8952 2.00000 29 -19.8777 2.00000 30 -19.7754 2.00000 31 -19.7401 2.00000 32 -19.7348 2.00000 33 -19.6940 2.00000 34 -19.6509 2.00000 35 -19.3853 2.00000 36 -18.1663 2.00000 37 -18.1048 2.00000 38 -17.9794 2.00000 39 -17.9315 2.00000 40 -17.7588 2.00000 41 -17.2854 2.00000 42 -17.1369 2.00000 43 -17.1212 2.00000 44 -16.9801 2.00000 45 -16.9103 2.00000 46 -16.8517 2.00000 47 -16.7696 2.00000 48 -16.6931 2.00000 49 -16.5967 2.00000 50 -16.4086 2.00000 51 -16.0240 2.00000 52 -15.9590 2.00000 53 -15.8632 2.00000 54 -15.7578 2.00000 55 -15.6283 2.00000 56 -15.3683 2.00000 57 -15.2766 2.00000 58 -15.2531 2.00000 59 -15.0668 2.00000 60 -15.0151 2.00000 61 -14.9948 2.00000 62 -14.7866 2.00000 63 -14.7554 2.00000 64 -14.7278 2.00000 65 -14.4269 2.00000 66 -14.3411 2.00000 67 -14.2930 2.00000 68 -14.2266 2.00000 69 -14.2009 2.00000 70 -14.1803 2.00000 71 -14.0926 2.00000 72 -14.0322 2.00000 73 -13.9938 2.00000 74 -13.9754 2.00000 75 -13.9322 2.00000 76 -13.8735 2.00000 77 -13.7169 2.00000 78 -13.6485 2.00000 79 -13.4952 2.00000 80 -13.3891 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-9.3305 2.00000 130 -9.2210 2.00000 131 -9.1770 2.00000 132 -9.1176 2.00000 133 -9.1021 2.00000 134 -9.0444 2.00000 135 -8.9538 2.00000 136 -8.8629 2.00000 137 -8.8200 2.00000 138 -8.8021 2.00000 139 -8.7911 2.00000 140 -8.7109 2.00000 141 -8.7014 2.00000 142 -8.4692 2.00000 143 -8.4043 2.00000 144 -8.3537 2.00000 145 -8.2870 2.00000 146 -8.1428 2.00000 147 -8.1080 2.00000 148 -8.0789 2.00000 149 -8.0117 2.00000 150 -7.9015 2.00000 151 -7.8662 2.00000 152 -7.8484 2.00000 153 -7.8001 2.00000 154 -7.7835 2.00000 155 -7.7124 2.00000 156 -7.6744 2.00000 157 -7.6289 2.00000 158 -7.5770 2.00000 159 -7.5307 2.00000 160 -7.4264 2.00000 161 -7.3930 2.00000 162 -7.3455 2.00000 163 -7.2986 2.00000 164 -7.2161 2.00000 165 -7.1957 2.00000 166 -7.1584 2.00000 167 -7.1436 2.00000 168 -7.1224 2.00000 169 -7.1183 2.00000 170 -7.1026 2.00000 171 -7.0560 2.00000 172 -7.0330 2.00000 173 -7.0227 2.00000 174 -7.0055 2.00000 175 -6.9648 2.00000 176 -6.9363 2.00000 177 -6.9146 2.00000 178 -6.8910 2.00000 179 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occupancy for first ion, spin component: 1 9.122 -4.355 -0.454 -0.031 -0.310 -0.106 -0.003 -0.069 -4.355 2.231 0.287 0.053 0.238 0.067 0.003 0.045 -0.454 0.287 1.889 -0.198 0.246 0.204 -0.039 0.035 -0.031 0.053 -0.198 1.399 0.210 -0.039 0.119 0.027 -0.310 0.238 0.246 0.210 1.523 0.034 0.028 0.130 -0.106 0.067 0.204 -0.039 0.034 0.026 -0.006 0.006 -0.003 0.003 -0.039 0.119 0.028 -0.006 0.011 0.003 -0.069 0.045 0.035 0.027 0.130 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3794.68290 179.44648 -2954.47011 -168.00705 2244.79587 1146.18880 Hartree 6037.08244 9719.51933 6532.50076 -298.60549 1144.91627 225.43736 E(xc) -2772.68081 -2774.26475 -2772.11747 1.01938 5.75747 4.93326 Local -10876.26746-18618.82919-12265.08124 493.88215 -3319.26721 -1290.82696 n-local -1259.85036 -1258.76714 -1258.03231 -8.26057 0.19011 -5.24780 augment 137.10316 139.38101 140.80947 -0.36297 2.30376 0.20368 Kinetic 11613.43293 11701.42779 11661.62748 -17.39612 -80.05026 -76.09462 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.0486206 -16.2720907 -18.9490441 2.2693383 -1.3540040 4.5937194 in kB -13.0753925 -10.6123995 -12.3582661 1.4800265 -0.8830599 2.9959510 external PRESSURE = -12.0153527 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 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0.049310 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6447029878 eV energy without entropy= -1428.6933540934 energy(sigma->0) = -1428.66092002 d Force = 0.1255011E-03[ 0.444E-04, 0.207E-03] d Energy = 0.1704967E-03-0.450E-04 d Force =-0.3074573E+00[-0.307E+00,-0.308E+00] d Ewald =-0.3074567E+00-0.558E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.2867783E-03 (-0.1376570E-01) number of electron 692.0000098 magnetization augmentation part 29.5094869 magnetization free energy = -0.142864498939E+04 energy without entropy= -0.142869365425E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 2) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) :-0.2329496E-03 (-0.2935833E-03) number of electron 692.0000098 magnetization augmentation part 29.5097803 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9483 0.9483 free energy = -0.142864522234E+04 energy without entropy= -0.142869388716E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 3) --------------------------------------- eigenvalue-minimisations : 1076 total energy-change (2. order) : 0.1666742E-04 (-0.7641688E-05) number of electron 692.0000098 magnetization augmentation part 29.5096367 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4733 0.9554 1.9912 free energy = -0.142864520568E+04 energy without entropy= -0.142869391068E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 4) --------------------------------------- eigenvalue-minimisations : 892 total energy-change (2. order) : 0.3513196E-06 (-0.4075162E-05) number of electron 692.0000098 magnetization augmentation part 29.5096367 magnetization free energy = -0.142864520532E+04 energy without entropy= -0.142869388313E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 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1146.63559 Hartree 6036.45229 9719.41498 6533.03565 -298.30027 1144.64643 225.80423 E(xc) -2772.67324 -2774.25755 -2772.10277 1.02039 5.75608 4.93433 Local -10874.67260-18618.19757-12266.90904 493.01018 -3318.43519 -1291.66278 n-local -1259.82158 -1258.74832 -1258.02229 -8.25983 0.19255 -5.23878 augment 137.10216 139.38035 140.80675 -0.36331 2.30455 0.20304 Kinetic 11613.37089 11701.44524 11661.47325 -17.43710 -79.99363 -76.14245 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.1022529 -16.3430199 -18.9843502 2.2739567 -1.3443250 4.5331915 in kB -13.1103706 -10.6586584 -12.3812922 1.4830385 -0.8767475 2.9564756 external PRESSURE = -12.0501071 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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0.67309 0.52703 5.07381 0.003653 0.000319 0.001978 0.60675 1.17387 7.62986 -0.015190 -0.003745 0.002889 13.30657 0.97233 8.77855 0.006080 -0.004567 0.002110 12.14393 0.20681 8.75670 0.000611 0.006767 0.003470 11.77995 12.95918 7.66964 -0.006800 -0.002870 -0.005721 11.45164 0.31159 10.05353 -0.011755 -0.000861 -0.008554 0.03988 1.49858 10.19208 -0.000036 -0.004002 -0.003735 11.91334 1.48411 12.20882 0.003680 0.005508 -0.003396 10.56279 1.49892 12.60509 0.001807 -0.007634 -0.003957 10.19617 1.94757 0.40236 -0.003390 -0.001623 -0.005371 11.16658 2.41343 1.29083 -0.007201 0.004148 -0.000862 12.51266 2.37463 0.91925 -0.002069 -0.001840 0.002684 12.88722 1.90234 13.13493 -0.000027 -0.006391 -0.000362 9.77066 3.41300 3.05147 0.004040 -0.007269 0.001693 8.82088 4.06110 2.25467 0.003535 -0.005231 -0.003560 7.75772 4.74443 2.85201 -0.000540 0.002120 0.001978 7.63286 4.78492 4.23918 -0.021771 0.003272 0.004118 8.57763 4.11913 5.03314 -0.006171 0.010852 -0.003245 9.63494 3.43377 4.44801 0.000499 -0.002472 -0.001651 5.39785 5.41202 5.40936 -0.011272 -0.004253 0.008524 5.12108 6.55469 6.35638 -0.003760 -0.007940 -0.003835 6.23084 7.40818 6.34565 -0.002781 0.009742 0.004635 7.17798 6.91458 5.32303 0.007005 0.005005 -0.005342 6.37414 8.49421 7.20644 -0.002043 0.002280 0.005585 5.30233 8.70656 8.06192 -0.005399 -0.004424 -0.002369 4.14890 7.92027 8.02535 0.002901 0.001066 0.006173 4.02645 6.81100 7.18428 0.003131 -0.003295 -0.013251 3.14615 8.54924 8.93346 0.009219 -0.001847 0.000415 5.10239 9.81236 9.02898 -0.000030 -0.001753 -0.000553 3.04091 10.84483 10.00053 0.013180 -0.016072 -0.002687 1.67685 11.00195 9.73160 0.003956 -0.006053 -0.002719 1.01242 12.17456 10.08200 -0.009333 -0.002650 -0.001236 1.71908 13.25370 10.62066 -0.006383 -0.003942 -0.001229 3.04920 13.05309 11.00539 -0.010202 0.010120 -0.001564 3.70292 11.85376 10.72193 -0.006773 0.006593 0.005338 1.50571 3.63630 10.02412 0.008425 -0.001533 0.000070 0.09998 3.07365 10.19186 -0.005749 0.008119 0.005536 12.57003 3.60949 9.21175 0.006076 -0.005485 0.006422 12.96301 4.32689 8.13307 0.004204 -0.004384 0.001763 0.90042 4.54428 7.84483 -0.004348 -0.000590 -0.004556 1.86253 4.18656 8.72530 0.001340 -0.006336 -0.006741 11.08003 5.90322 7.93626 -0.001807 0.008458 -0.007712 10.87240 7.03286 7.02356 -0.001816 -0.006822 0.006792 11.51287 6.74836 5.80852 0.007229 -0.013643 0.005821 12.29457 5.49850 5.98900 0.001218 0.006191 -0.003306 11.38810 7.57677 4.69581 -0.007995 -0.002874 0.004604 10.63151 8.72372 4.91418 -0.008559 0.012113 -0.011049 10.10993 9.05409 6.16690 -0.000062 0.001512 0.001741 10.19002 8.21627 7.26707 0.002451 -0.013041 0.010568 9.33185 10.30244 6.04468 0.006971 -0.009090 -0.016177 10.09844 9.70982 3.93725 0.007513 -0.004877 -0.006938 8.61910 11.74117 4.16266 0.006805 -0.011340 -0.000050 7.82624 11.63459 3.01617 -0.003676 0.000785 0.002028 7.04318 12.71227 2.60091 0.001576 0.001392 -0.006835 7.05654 0.36315 3.34447 0.006939 -0.002906 0.005615 7.89390 0.48189 4.45997 -0.003077 0.012231 -0.002462 8.67525 12.95236 4.86435 -0.010957 0.002999 -0.005529 5.60558 1.72722 1.95155 0.005989 0.001239 0.001006 4.42484 2.46563 2.07165 -0.001362 0.003021 0.004949 3.76878 2.87825 0.91460 0.000888 0.004145 0.008823 4.27190 2.54976 13.12282 -0.004687 -0.005195 0.001673 5.44884 1.80739 13.02726 0.003444 -0.006655 0.000590 6.13527 1.40212 0.70086 -0.001493 -0.000408 -0.004865 12.07932 6.89498 10.96519 -0.001430 -0.010855 -0.000406 3.39206 8.55241 1.85570 -0.001985 -0.001712 -0.005864 6.19038 2.16310 8.85375 0.006279 0.007406 0.005587 8.41945 7.48210 12.33539 -0.007733 -0.005923 -0.002044 13.38480 13.07492 4.38935 0.000685 0.000777 0.002299 12.27249 1.06505 10.89285 0.010416 0.004817 -0.002373 6.71028 5.66309 4.90151 -0.007756 0.004081 0.009692 3.74518 9.72010 9.46597 0.011932 -0.010910 -0.010152 12.04298 5.06565 7.33632 -0.001548 -0.001456 -0.000102 9.30659 10.61780 4.68201 -0.001233 0.004608 0.016909 3.80184 11.18049 6.72426 0.001559 -0.004928 0.000322 12.20611 4.88186 12.12813 0.002659 0.003528 0.003361 12.53596 8.99859 10.08344 0.003133 -0.009189 0.001911 3.08922 6.30991 2.48485 0.002949 -0.003737 0.000543 3.31871 10.54125 0.60619 0.002453 -0.003455 -0.002148 12.25806 11.52579 12.63649 0.010615 0.012824 0.002603 7.75473 1.06508 10.22172 -0.001018 -0.009582 0.000831 4.81818 3.84009 7.97134 -0.003831 0.002752 -0.008623 9.76803 5.78768 13.27480 -0.001118 0.006342 0.000558 6.51874 8.45906 11.34098 0.008692 0.001080 0.008403 10.91658 2.79520 2.60141 0.001126 0.000521 0.000002 11.94115 11.34746 5.04659 -0.001792 -0.008077 -0.003426 1.50691 1.25823 4.57160 -0.000240 0.000193 -0.001882 10.34733 13.37689 10.30869 -0.009293 -0.002921 0.006701 2.28531 3.68912 10.98198 -0.002513 -0.002583 -0.004131 1.22283 1.00646 10.82846 -0.001472 0.000594 0.002338 4.69707 4.46480 5.11985 -0.000600 -0.002073 -0.005900 8.17765 7.47064 4.88951 0.013174 0.003875 -0.005349 2.00853 8.14846 9.14979 -0.018912 -0.010547 0.000905 5.91376 10.65603 9.36228 -0.006995 -0.001322 0.001946 6.24267 1.44434 3.14744 -0.002541 0.008989 0.001408 10.53035 5.69553 9.01689 0.004558 -0.000120 -0.004921 13.03691 4.93261 5.20577 -0.010773 0.002868 0.007167 8.77615 10.91925 6.95021 -0.003181 0.003641 0.006911 10.24227 9.73208 2.72965 0.000605 -0.002989 -0.000545 1.35615 9.94123 11.91698 -0.003675 -0.003127 -0.004738 1.05551 5.30720 0.50102 -0.000853 0.003362 0.002495 5.23065 10.41995 2.41518 0.002986 0.003207 0.005140 5.40101 11.69208 4.54366 0.007285 0.005772 0.002148 2.21957 9.30743 6.20588 -0.008573 0.001628 0.009101 2.06195 8.02390 4.08114 0.006155 0.012481 0.005282 6.51456 11.65031 6.72264 0.008462 -0.006619 -0.003913 7.53031 0.10389 7.74066 -0.000945 -0.002597 0.001988 3.61543 1.74026 8.50620 -0.003453 -0.001141 -0.000712 2.59389 13.23336 7.49127 -0.010359 -0.001918 -0.001277 5.39972 6.22388 9.65623 0.006284 -0.006134 -0.001142 8.93174 3.32716 11.88304 -0.009685 0.009994 0.001587 10.28230 7.74791 0.77313 0.002279 0.005202 0.000727 12.01951 9.49079 0.85613 0.007663 0.004326 0.004902 10.17149 11.51879 11.01241 0.002681 0.000396 -0.011213 8.43949 9.76512 10.89356 0.003666 0.001158 -0.005809 1.24601 11.88761 0.10491 0.009160 -0.002044 -0.004435 1.80820 12.58144 2.42410 0.001341 0.000015 -0.000193 11.07497 13.13512 3.23977 -0.001168 -0.000754 -0.000048 10.51535 12.34081 0.96806 -0.005142 0.002589 -0.005582 1.47102 1.83566 7.59842 0.003975 -0.002598 -0.001953 10.91853 12.28923 7.70284 0.006047 0.005835 -0.001172 9.79645 1.12500 11.92831 -0.000827 0.004764 -0.000008 9.14751 1.91105 0.69542 -0.009127 0.001038 0.002757 13.27040 2.69149 1.63744 0.005886 0.002603 0.001767 0.47534 1.85967 12.88310 -0.002734 0.001457 -0.001309 8.94698 4.09846 1.17637 -0.001982 0.002715 -0.018134 7.03978 5.28103 2.23014 -0.004926 0.003795 -0.000217 8.49133 4.16413 6.12112 -0.000714 -0.000699 0.002513 10.38534 2.92733 5.05656 0.006656 -0.003712 0.004777 7.24696 9.14725 7.21450 -0.005382 -0.011730 -0.005066 3.13193 6.19178 7.16891 0.001362 0.005428 0.000560 1.09951 10.20089 9.27683 -0.005555 0.001963 0.001457 13.41409 12.20075 9.92132 -0.009826 0.001961 0.000876 3.58073 0.31762 11.51734 0.006500 -0.003534 0.004601 4.74290 11.73279 11.01205 0.002187 -0.001416 -0.000678 13.25064 3.37887 11.20426 0.004563 -0.001764 -0.008899 11.51383 3.44689 9.42282 0.002183 0.002086 0.003532 1.16792 5.02721 6.90468 0.001927 -0.003531 -0.003917 2.91534 4.39443 8.53697 -0.003220 -0.004166 -0.002436 11.81901 7.32767 3.72561 -0.001578 -0.000265 -0.003413 9.74116 8.46077 8.23030 0.000675 -0.003527 -0.002099 7.79668 10.69477 2.46542 -0.002243 0.002539 -0.002968 6.38926 12.60093 1.73740 -0.000678 0.001297 -0.001394 7.88755 1.41987 5.01187 0.001805 -0.002610 -0.001934 9.30292 13.04139 5.74830 0.007365 0.003729 0.010288 4.05378 2.72100 3.06540 0.005536 0.002909 -0.000011 2.85607 3.46987 1.00422 0.002720 -0.001280 0.004495 5.85145 1.52453 12.05421 -0.006301 -0.000909 0.003294 7.06701 0.84523 0.61081 -0.000855 -0.000705 -0.000997 11.29699 6.63722 10.35467 0.003110 -0.001991 0.000626 3.74256 2.87465 12.22904 -0.003547 -0.002201 0.005275 ----------------------------------------------------------------------------------- total drift: -0.018046 -0.045847 0.043250 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6452053238 eV energy without entropy= -1428.6938831259 energy(sigma->0) = -1428.66143126 d Force = 0.4584917E-03[ 0.317E-03, 0.600E-03] d Energy = 0.5023360E-03-0.438E-04 d Force = 0.2428362E+00[ 0.243E+00, 0.243E+00] d Ewald = 0.2428358E+00 0.449E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000502 1 .order -0.000458 -0.000600 -0.000317 (g-gl).g = 0.148E-02 g.g = 0.191E-02 gl.gl = 0.187E-02 g(Force) = 0.191E-02 g(Stress)= 0.000E+00 ortho = 0.197E-03 gamma = 0.79268 trial = 0.29111 opt step = 0.42841 (harmonic = 0.61564) maximal distance =0.00150050 next E = -1428.645285 (d E = -0.00058) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.8990116E-04 (-0.3072316E-02) number of electron 692.0000098 magnetization augmentation part 29.5093114 magnetization free energy = -0.142864529558E+04 energy without entropy= -0.142869400645E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 2) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) :-0.5264234E-04 (-0.6620353E-04) number of electron 692.0000098 magnetization augmentation part 29.5094779 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9516 0.9516 free energy = -0.142864534822E+04 energy without entropy= -0.142869404992E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 3) --------------------------------------- eigenvalue-minimisations : 628 total energy-change (2. order) : 0.3721987E-05 (-0.1497023E-05) number of electron 692.0000098 magnetization augmentation part 29.5094779 magnetization free energy = -0.142864534450E+04 energy without entropy= -0.142869407208E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1548 2 -55.2475 3 -55.2647 4 -57.1714 5 -55.1111 6 -55.3150 7 -55.3313 8 -55.2161 9 -57.2540 10 -57.2747 11 -55.3626 12 -54.4488 13 -54.3279 14 -55.8793 15 -54.3798 16 -54.4985 17 -55.6868 18 -54.2648 19 -54.3671 20 -55.4111 21 -54.4199 22 -54.2582 23 -57.4340 24 -55.5400 25 -55.5346 26 -57.4703 27 -55.4378 28 -55.5435 29 -55.5125 30 -55.3611 31 -57.4103 32 -57.4548 33 -55.3275 34 -54.1350 35 -54.0828 36 -55.4450 37 -53.8943 38 -54.1543 39 -55.5884 40 -54.1546 41 -54.3230 42 -55.2710 43 -54.2845 44 -54.1445 45 -57.3200 46 -55.3479 47 -55.4281 48 -57.3122 49 -55.2968 50 -55.4974 51 -55.2704 52 -55.2178 53 -56.9557 54 -57.5094 55 -55.3853 56 -54.2162 57 -54.3047 58 -55.7142 59 -54.1892 60 -54.2869 61 -55.9914 62 -54.3996 63 -54.5727 64 -55.4169 65 -54.6759 66 -54.5180 67 -57.2310 68 -55.4045 69 -55.3997 70 -57.2880 71 -55.2409 72 -55.3427 73 -55.3950 74 -55.3254 75 -57.3327 76 -57.1775 77 -55.3218 78 -54.1859 79 -54.2379 80 -55.7616 81 -54.1489 82 -54.1990 83 -56.4658 84 -55.0547 85 -55.0464 86 -56.0612 87 -55.1953 88 -54.6349 89 -57.8858 90 -55.6132 91 -55.6182 92 -57.7308 93 -55.4246 94 -55.4528 95 -55.4347 96 -55.4135 97 -57.3608 98 -57.3033 99 -55.4551 100 -54.5545 101 -54.4410 102 -55.8787 103 -54.3277 104 -54.5326 105 -55.4733 106 -53.8021 107 -53.8639 108 -53.6606 109 -53.9889 110 -54.0593 111 -70.2745 112 -70.6320 113 -70.9160 114 -70.8827 115 -70.6989 116 -70.5765 117 -70.6055 118 -70.6996 119 -71.2009 120 -70.8047 121 -77.2725 122 -75.8454 123 -75.8161 124 -75.9549 125 -76.0114 126 -76.8745 127 -76.1072 128 -76.1913 129 -76.1482 130 -76.1589 131 -77.3065 132 -76.0983 133 -75.9480 134 -75.5368 135 -75.7633 136 -77.1935 137 -75.8606 138 -76.0206 139 -76.0178 140 -75.8855 141 -77.1440 142 -76.7051 143 -76.4544 144 -76.0771 145 -75.9927 146 -37.9685 147 -38.1235 148 -37.6348 149 -37.6429 150 -37.7667 151 -37.7740 152 -37.4791 153 -37.5221 154 -37.7586 155 -37.6593 156 -38.4081 157 -38.2174 158 -37.2924 159 -37.4181 160 -36.9718 161 -37.2949 162 -37.3466 163 -37.4352 164 -37.5871 165 -37.4547 166 -38.3019 167 -38.1342 168 -37.2474 169 -37.7276 170 -37.4185 171 -37.4452 172 -37.6396 173 -37.7334 174 -38.0380 175 -37.8713 176 -38.1748 177 -38.2714 178 -37.2807 179 -37.6908 180 -37.3820 181 -37.2133 182 -37.8879 183 -38.1228 184 -38.1951 185 -37.7498 186 -38.3394 187 -38.3668 188 -37.7143 189 -37.7551 190 -37.6100 191 -37.8292 192 -36.8975 193 -37.0557 194 -37.3382 195 -37.5856 196 -39.8480 197 -36.8157 E-fermi : -0.4030 XC(G=0): -7.3468 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9937 2.00000 2 -22.6717 2.00000 3 -22.6666 2.00000 4 -22.6304 2.00000 5 -22.6152 2.00000 6 -22.5769 2.00000 7 -22.5638 2.00000 8 -22.5403 2.00000 9 -22.4698 2.00000 10 -22.4485 2.00000 11 -22.4078 2.00000 12 -22.4002 2.00000 13 -22.3535 2.00000 14 -22.2958 2.00000 15 -22.2244 2.00000 16 -22.1071 2.00000 17 -22.0866 2.00000 18 -21.9853 2.00000 19 -21.9355 2.00000 20 -21.9034 2.00000 21 -21.8850 2.00000 22 -21.8652 2.00000 23 -21.8003 2.00000 24 -21.7389 2.00000 25 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3.08918 6.31009 2.48517 0.002101 -0.002514 0.001796 3.31869 10.54123 0.60606 0.004002 -0.000828 -0.002157 12.25824 11.52592 12.63621 0.012610 0.015130 0.007291 7.75446 1.06512 10.22209 0.000853 -0.015091 0.005267 4.81849 3.84015 7.97110 -0.003500 0.004740 -0.010614 9.76822 5.78786 13.27499 -0.009029 0.008788 -0.005779 6.51897 8.45932 11.34076 0.013128 -0.001505 0.007573 10.91647 2.79525 2.60138 0.000924 0.000294 -0.002247 11.94112 11.34740 5.04661 -0.004912 -0.012327 -0.004880 1.50692 1.25814 4.57155 -0.000779 -0.001400 -0.001472 10.34711 13.37704 10.30850 -0.014051 -0.003442 0.006612 2.28579 3.68874 10.98171 -0.011867 -0.004820 -0.018799 1.22274 1.00635 10.82859 -0.005258 0.002673 0.002157 4.69688 4.46478 5.11969 -0.000041 -0.000609 -0.006565 8.17762 7.47056 4.88961 0.016586 0.006060 -0.005514 2.00840 8.14837 9.14976 -0.027454 -0.014450 0.001844 5.91354 10.65604 9.36216 -0.006396 0.000211 0.001631 6.24305 1.44455 3.14753 -0.001877 0.009569 0.000765 10.53046 5.69539 9.01695 0.003963 0.000145 -0.003589 13.03680 4.93237 5.20570 -0.015975 0.005375 0.011451 8.77625 10.91911 6.95021 -0.009395 0.010318 0.018740 10.24219 9.73205 2.72967 -0.000049 -0.003132 0.001646 1.35622 9.94104 11.91694 -0.003665 -0.000920 -0.005660 1.05551 5.30726 0.50143 -0.000785 0.001976 0.003660 5.23070 10.42006 2.41536 0.003698 0.003727 0.004288 5.40105 11.69212 4.54387 0.009934 0.008362 0.001961 2.21944 9.30773 6.20587 -0.011305 0.000261 0.010996 2.06178 8.02426 4.08112 0.006780 0.012918 0.004350 6.51470 11.65031 6.72279 0.007933 -0.006313 -0.003699 7.53046 0.10403 7.74079 -0.000504 -0.003002 0.001963 3.61565 1.74051 8.50616 -0.002610 -0.001279 -0.000525 2.59400 13.23341 7.49134 -0.008811 -0.000663 -0.000928 5.39996 6.22393 9.65598 0.007607 -0.006197 -0.000491 8.93159 3.32726 11.88347 -0.011803 0.011052 0.000119 10.28223 7.74822 0.77326 0.001990 0.005740 -0.000030 12.01948 9.49117 0.85621 0.007050 0.003611 0.005334 10.17193 11.51867 11.01192 0.002915 -0.000596 -0.010553 8.43997 9.76500 10.89305 0.003907 0.001289 -0.005983 1.24620 11.88761 0.10499 0.010847 -0.002771 -0.005633 1.80822 12.58137 2.42427 0.001748 -0.000069 -0.000262 11.07494 13.13515 3.23967 -0.000452 -0.000900 -0.000620 10.51548 12.34094 0.96781 -0.004985 0.002731 -0.005437 1.47106 1.83550 7.59838 0.004471 -0.002075 -0.001983 10.91838 12.28937 7.70275 0.004387 0.004596 -0.001131 9.79621 1.12517 11.92817 -0.000344 0.004762 0.000192 9.14733 1.91115 0.69540 -0.009529 0.000878 0.002182 13.27029 2.69141 1.63734 0.006133 0.002878 0.002369 0.47510 1.85961 12.88296 -0.001241 0.001510 -0.001099 8.94679 4.09850 1.17628 -0.001460 0.002542 -0.019085 7.03957 5.28113 2.23007 -0.003093 0.002558 0.000832 8.49123 4.16419 6.12103 -0.000285 -0.000869 0.002889 10.38522 2.92739 5.05642 0.007527 -0.004275 0.005178 7.24681 9.14717 7.21441 -0.007107 -0.012448 -0.004409 3.13170 6.19184 7.16883 0.001023 0.004329 0.000065 1.09928 10.20070 9.27682 -0.004409 0.002922 0.001970 13.41385 12.20075 9.92133 -0.006838 0.000895 0.001234 3.58055 0.31753 11.51733 0.005800 -0.005182 0.003644 4.74278 11.73260 11.01195 0.001699 -0.001122 -0.000674 13.25095 3.37892 11.20425 0.004748 -0.001744 -0.009031 11.51397 3.44704 9.42297 -0.000569 0.001348 0.004692 1.16787 5.02698 6.90440 0.001578 -0.004499 -0.002117 2.91539 4.39408 8.53655 -0.001978 -0.004187 -0.002606 11.81891 7.32765 3.72562 -0.001543 -0.000818 -0.002498 9.74121 8.46065 8.23041 0.002161 -0.004359 -0.005331 7.79674 10.69467 2.46555 -0.002520 0.003114 -0.002822 6.38944 12.60107 1.73746 0.000385 0.001918 0.000308 7.88787 1.41985 5.01195 0.001616 -0.001894 -0.001781 9.30306 13.04121 5.74845 0.006990 0.004219 0.010501 4.05422 2.72131 3.06556 0.003388 0.004278 0.004521 2.85618 3.47002 1.00459 0.003099 -0.001641 0.004076 5.85108 1.52432 12.05416 -0.007219 -0.000759 0.004557 7.06693 0.84515 0.61064 0.001857 -0.002643 -0.001369 11.29717 6.63685 10.35472 0.004171 -0.002036 0.001967 3.74218 2.87439 12.22931 -0.004367 -0.001663 0.004251 ----------------------------------------------------------------------------------- total drift: -0.025088 -0.045274 0.019961 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6453444966 eV energy without entropy= -1428.6940720847 energy(sigma->0) = -1428.66158703 d Force = 0.1305903E-03[ 0.112E-03, 0.149E-03] d Energy = 0.1391728E-03-0.858E-05 d Force = 0.1147351E+00[ 0.115E+00, 0.115E+00] d Ewald = 0.1147350E+00 0.309E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.9384144E-04 (-0.1213322E-01) number of electron 692.0000098 magnetization augmentation part 29.5087748 magnetization free energy = -0.142864525438E+04 energy without entropy= -0.142869395802E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 2) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) :-0.1961893E-03 (-0.2519336E-03) number of electron 692.0000098 magnetization augmentation part 29.5090966 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9805 0.9805 free energy = -0.142864545057E+04 energy without entropy= -0.142869419883E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 3) --------------------------------------- eigenvalue-minimisations : 1068 total energy-change (2. order) : 0.1408510E-04 (-0.6750097E-05) number of electron 692.0000098 magnetization augmentation part 29.5089652 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5081 0.9674 2.0487 free energy = -0.142864543648E+04 energy without entropy= -0.142869420910E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 4) --------------------------------------- eigenvalue-minimisations : 812 total energy-change (2. order) : 0.9823998E-07 (-0.3455078E-05) number of electron 692.0000098 magnetization augmentation part 29.5089652 magnetization free energy = -0.142864543638E+04 energy without entropy= -0.142869420695E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2476 3 -55.2653 4 -57.1731 5 -55.1115 6 -55.3151 7 -55.3316 8 -55.2161 9 -57.2539 10 -57.2740 11 -55.3615 12 -54.4479 13 -54.3268 14 -55.8789 15 -54.3789 16 -54.4977 17 -55.6873 18 -54.2658 19 -54.3677 20 -55.4116 21 -54.4206 22 -54.2595 23 -57.4337 24 -55.5397 25 -55.5348 26 -57.4704 27 -55.4382 28 -55.5441 29 -55.5135 30 -55.3615 31 -57.4109 32 -57.4548 33 -55.3277 34 -54.1350 35 -54.0831 36 -55.4455 37 -53.8942 38 -54.1544 39 -55.5895 40 -54.1554 41 -54.3235 42 -55.2720 43 -54.2855 44 -54.1460 45 -57.3201 46 -55.3479 47 -55.4284 48 -57.3127 49 -55.2971 50 -55.4978 51 -55.2706 52 -55.2177 53 -56.9562 54 -57.5106 55 -55.3855 56 -54.2161 57 -54.3048 58 -55.7142 59 -54.1895 60 -54.2871 61 -55.9909 62 -54.3993 63 -54.5727 64 -55.4167 65 -54.6760 66 -54.5180 67 -57.2304 68 -55.4036 69 -55.3990 70 -57.2880 71 -55.2407 72 -55.3420 73 -55.3942 74 -55.3243 75 -57.3321 76 -57.1767 77 -55.3203 78 -54.1847 79 -54.2373 80 -55.7608 81 -54.1482 82 -54.1984 83 -56.4664 84 -55.0562 85 -55.0467 86 -56.0614 87 -55.1961 88 -54.6354 89 -57.8859 90 -55.6136 91 -55.6187 92 -57.7310 93 -55.4248 94 -55.4529 95 -55.4345 96 -55.4138 97 -57.3610 98 -57.3039 99 -55.4550 100 -54.5549 101 -54.4416 102 -55.8782 103 -54.3274 104 -54.5327 105 -55.4735 106 -53.8016 107 -53.8636 108 -53.6601 109 -53.9891 110 -54.0595 111 -70.2758 112 -70.6317 113 -70.9150 114 -70.8833 115 -70.6992 116 -70.5769 117 -70.6049 118 -70.6973 119 -71.2008 120 -70.8037 121 -77.2720 122 -75.8431 123 -75.8179 124 -75.9546 125 -76.0112 126 -76.8734 127 -76.1084 128 -76.1920 129 -76.1464 130 -76.1579 131 -77.3065 132 -76.0992 133 -75.9485 134 -75.5378 135 -75.7607 136 -77.1947 137 -75.8599 138 -76.0218 139 -76.0190 140 -75.8856 141 -77.1419 142 -76.7053 143 -76.4533 144 -76.0801 145 -75.9935 146 -37.9704 147 -38.1240 148 -37.6346 149 -37.6436 150 -37.7678 151 -37.7728 152 -37.4797 153 -37.5227 154 -37.7586 155 -37.6595 156 -38.4076 157 -38.2160 158 -37.2919 159 -37.4173 160 -36.9711 161 -37.2950 162 -37.3479 163 -37.4353 164 -37.5875 165 -37.4553 166 -38.3032 167 -38.1357 168 -37.2469 169 -37.7277 170 -37.4191 171 -37.4460 172 -37.6400 173 -37.7314 174 -38.0380 175 -37.8722 176 -38.1744 177 -38.2719 178 -37.2796 179 -37.6876 180 -37.3799 181 -37.2128 182 -37.8886 183 -38.1246 184 -38.1941 185 -37.7512 186 -38.3395 187 -38.3651 188 -37.7146 189 -37.7542 190 -37.6104 191 -37.8295 192 -36.8995 193 -37.0546 194 -37.3372 195 -37.5871 196 -39.8480 197 -36.8159 E-fermi : -0.4029 XC(G=0): -7.3468 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9938 2.00000 2 -22.6712 2.00000 3 -22.6676 2.00000 4 -22.6316 2.00000 5 -22.6133 2.00000 6 -22.5742 2.00000 7 -22.5614 2.00000 8 -22.5426 2.00000 9 -22.4679 2.00000 10 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159 -7.5313 2.00000 160 -7.4256 2.00000 161 -7.3932 2.00000 162 -7.3456 2.00000 163 -7.2988 2.00000 164 -7.2164 2.00000 165 -7.1955 2.00000 166 -7.1586 2.00000 167 -7.1436 2.00000 168 -7.1219 2.00000 169 -7.1170 2.00000 170 -7.1016 2.00000 171 -7.0561 2.00000 172 -7.0323 2.00000 173 -7.0215 2.00000 174 -7.0055 2.00000 175 -6.9650 2.00000 176 -6.9362 2.00000 177 -6.9147 2.00000 178 -6.8918 2.00000 179 -6.8564 2.00000 180 -6.8240 2.00000 181 -6.8161 2.00000 182 -6.7990 2.00000 183 -6.7504 2.00000 184 -6.7421 2.00000 185 -6.6908 2.00000 186 -6.6854 2.00000 187 -6.6635 2.00000 188 -6.6357 2.00000 189 -6.5897 2.00000 190 -6.5708 2.00000 191 -6.5229 2.00000 192 -6.4806 2.00000 193 -6.4619 2.00000 194 -6.4407 2.00000 195 -6.3995 2.00000 196 -6.3846 2.00000 197 -6.3798 2.00000 198 -6.3593 2.00000 199 -6.3382 2.00000 200 -6.2970 2.00000 201 -6.2719 2.00000 202 -6.2258 2.00000 203 -6.1958 2.00000 204 -6.1810 2.00000 205 -6.1460 2.00000 206 -6.1286 2.00000 207 -6.1075 2.00000 208 -6.1008 2.00000 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units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3797.07827 177.89713 -2951.11283 -166.53075 2243.32239 1147.26457 Hartree 6035.57809 9719.24458 6533.77907 -297.86336 1144.24425 226.33864 E(xc) -2772.66210 -2774.24687 -2772.08163 1.02177 5.75405 4.93590 Local -10872.42864-18617.27058-12269.47596 491.77115 -3317.23460 -1292.85934 n-local -1259.77930 -1258.72415 -1258.00023 -8.26462 0.19056 -5.22243 augment 137.10263 139.38127 140.80478 -0.36366 2.30563 0.20200 Kinetic 11613.28861 11701.46920 11661.25812 -17.49222 -79.91427 -76.20934 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.1645891 -16.4350349 -19.0143074 2.2783068 -1.3319838 4.4500117 in kB -13.1510253 -10.7186692 -12.4008298 1.4858756 -0.8686987 2.9022271 external PRESSURE = -12.0901747 kB Pullay stress = 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1473280E-03 (-0.3771652E-02) number of electron 692.0000098 magnetization augmentation part 29.5085343 magnetization free energy = -0.142864558381E+04 energy without entropy= -0.142869435760E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 2) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) :-0.6241571E-04 (-0.7866806E-04) number of electron 692.0000098 magnetization augmentation part 29.5086896 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9710 0.9710 free energy = -0.142864564623E+04 energy without entropy= -0.142869441423E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 3) --------------------------------------- eigenvalue-minimisations : 652 total energy-change (2. order) : 0.4087880E-05 (-0.1642466E-05) number of electron 692.0000098 magnetization augmentation part 29.5086896 magnetization free energy = -0.142864564214E+04 energy without entropy= -0.142869442590E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1542 2 -55.2476 3 -55.2650 4 -57.1723 5 -55.1111 6 -55.3148 7 -55.3314 8 -55.2164 9 -57.2542 10 -57.2741 11 -55.3617 12 -54.4480 13 -54.3269 14 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----------------------------------------------------------------------------------------------- 0.104E+02 0.408E+01 0.597E+02 0.767E-12 -.583E-12 -.117E-11 -.104E+02 -.413E+01 -.597E+02 0.183E-01 0.118E-01 0.265E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.62283 6.00688 11.88489 -0.005851 -0.027700 0.005876 0.31090 6.71473 12.48624 0.009770 0.000329 0.007966 0.39482 7.98658 11.90121 -0.000142 0.008583 -0.004424 12.78603 8.09382 10.86895 -0.010076 0.001693 -0.008207 1.31458 8.93591 12.33198 0.008936 -0.018507 0.011231 2.12457 8.52957 13.38608 0.002060 -0.000194 0.007126 2.05072 7.25076 0.48669 -0.015133 -0.004166 -0.015471 1.14892 6.29108 0.04192 0.001672 0.009031 0.003719 2.89356 7.23266 1.70906 0.009313 0.004321 0.009954 3.01378 9.36849 0.75434 -0.008300 -0.007886 -0.005387 3.65554 9.13906 3.12449 0.001745 0.009956 0.015975 4.59542 10.15895 3.25924 -0.001097 0.004004 0.001744 4.68716 10.87660 4.45333 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11.57270 -0.009782 0.007594 -0.007791 9.27766 8.60378 12.52984 -0.007587 0.001476 -0.002235 10.26778 8.55400 0.04642 0.001596 0.002228 0.007539 11.25453 9.52989 0.08262 0.008580 0.014109 -0.000742 11.23374 10.57868 12.63694 -0.010725 -0.015435 0.008526 10.21060 10.67253 11.69413 0.006095 0.013738 -0.011148 9.23439 9.68386 11.63384 0.008114 0.000874 -0.005571 12.58132 12.02572 0.42074 0.000893 -0.004678 -0.015616 0.44971 12.15229 0.79913 -0.009337 0.002736 -0.001848 0.76695 12.55182 2.10278 -0.001149 0.003133 0.007644 13.20582 12.85821 2.99107 -0.001687 -0.003725 0.006024 11.87242 12.83813 2.55872 0.005173 0.003967 -0.000408 11.55474 12.40830 1.28654 0.005484 -0.003179 -0.009091 12.55073 12.38054 5.28554 0.009130 0.018265 0.006380 12.60374 13.09853 6.56419 -0.002617 0.000892 0.007311 0.18742 0.47991 6.49744 0.012174 0.001493 -0.010550 0.67309 0.52664 5.07372 0.002390 0.001782 0.005940 0.60661 1.17370 7.62969 -0.014471 -0.008648 0.000384 13.30641 0.97223 8.77815 0.002526 -0.003553 0.020177 12.14354 0.20699 8.75641 -0.004646 -0.000439 -0.008378 11.77936 12.95929 7.66914 0.003046 0.008254 0.002457 11.45061 0.31183 10.05292 0.007182 0.008987 -0.010970 0.03967 1.49847 10.19211 -0.002532 -0.006308 -0.011116 11.91259 1.48453 12.20823 0.001957 0.002028 -0.000306 10.56206 1.49915 12.60452 -0.003871 -0.004080 -0.004375 10.19525 1.94781 0.40171 0.006282 0.002738 0.004777 11.16595 2.41355 1.29030 -0.012554 0.005066 0.005011 12.51212 2.37461 0.91889 -0.006815 -0.002890 0.003778 12.88649 1.90226 13.13467 -0.003920 -0.006891 -0.006968 9.77003 3.41332 3.05114 0.012945 -0.014924 -0.006221 8.82034 4.06107 2.25417 -0.006480 0.002510 0.001735 7.75722 4.74466 2.85164 -0.009276 0.002617 -0.000023 7.63198 4.78487 4.23888 -0.012634 0.009205 0.007665 8.57744 4.11934 5.03277 -0.021195 0.015698 -0.005599 9.63449 3.43386 4.44752 -0.003347 0.002534 0.003331 5.39715 5.41185 5.40900 -0.011350 0.007119 0.009515 5.12036 6.55482 6.35611 -0.000433 -0.024009 -0.016960 6.23029 7.40799 6.34539 -0.008709 0.022892 0.016525 7.17770 6.91490 5.32328 -0.004465 -0.010472 -0.008913 6.37318 8.49402 7.20634 0.011640 0.002302 -0.005443 5.30142 8.70641 8.06143 -0.006832 -0.001442 0.005315 4.14826 7.91995 8.02493 -0.008051 -0.003130 0.004630 4.02573 6.81067 7.18370 0.002546 0.010592 -0.003502 3.14502 8.54854 8.93301 0.046381 0.019001 -0.001647 5.10169 9.81220 9.02853 -0.011485 -0.004533 -0.002364 3.04012 10.84439 10.00017 0.027580 -0.019085 -0.002126 1.67636 11.00120 9.73122 -0.018011 0.006740 -0.001259 1.01182 12.17398 10.08186 -0.014009 0.007953 0.000805 1.71833 13.25373 10.62070 -0.005448 -0.035293 -0.011081 3.04841 13.05265 11.00498 0.001791 0.015624 0.006439 3.70233 11.85330 10.72155 -0.011227 0.008345 0.005380 1.50627 3.63551 10.02282 0.044295 -0.003555 0.043214 0.10052 3.07363 10.19163 -0.004425 0.005243 0.009944 12.57032 3.60959 9.21216 0.010174 -0.005171 0.002391 12.96280 4.32628 8.13299 0.020006 0.003555 -0.003893 0.90058 4.54360 7.84418 -0.021499 0.000344 -0.017564 1.86290 4.18555 8.72400 -0.000461 -0.010161 0.000017 11.08001 5.90287 7.93641 0.002682 -0.000508 -0.005731 10.87246 7.03225 7.02383 -0.003001 -0.001637 0.000122 11.51274 6.74785 5.80865 0.008750 -0.019117 0.009255 12.29411 5.49794 5.98893 0.014045 -0.008601 -0.009673 11.38793 7.57621 4.69614 -0.007615 0.000944 -0.006051 10.63142 8.72314 4.91442 -0.011530 0.019020 -0.013341 10.10998 9.05364 6.16709 0.000459 -0.002793 0.006049 10.19020 8.21562 7.26708 -0.005118 -0.005003 0.025929 9.33179 10.30203 6.04541 0.026168 -0.028954 -0.049714 10.09833 9.70947 3.93744 0.004735 -0.004818 -0.002178 8.61926 11.74080 4.16294 0.011065 -0.004244 0.022912 7.82649 11.63424 3.01671 -0.011014 0.011931 -0.005612 7.04393 12.71272 2.60147 0.000516 -0.012689 -0.012023 7.05757 0.36342 3.34519 -0.005216 0.000966 -0.012743 7.89476 0.48198 4.46024 0.008765 0.006601 0.015333 8.67551 12.95213 4.86508 -0.008027 -0.006753 -0.015006 5.60640 1.72755 1.95198 -0.002836 0.004033 -0.011096 4.42535 2.46629 2.07264 0.029835 -0.012058 -0.018891 3.76897 2.87845 0.91551 -0.005562 0.007145 0.021338 4.27083 2.54929 13.12362 0.009969 -0.013963 0.003500 5.44790 1.80674 13.02742 -0.002213 -0.005915 -0.002233 6.13523 1.40153 0.70049 -0.020184 0.014538 0.020074 12.07992 6.89364 10.96577 -0.002150 0.008119 -0.009855 3.39195 8.55306 1.85628 -0.001782 -0.008347 -0.017982 6.19106 2.16388 8.85439 0.001781 -0.009773 -0.003310 8.41984 7.48273 12.33563 -0.010064 -0.012618 -0.010395 13.38455 13.07459 4.38939 0.002486 0.001458 -0.006684 12.27162 1.06532 10.89228 0.015843 0.009275 0.002948 6.70958 5.66362 4.90150 -0.001483 -0.019132 -0.002955 3.74446 9.71983 9.46540 0.006988 -0.018219 -0.010113 12.04259 5.06498 7.33643 0.002568 0.000261 -0.008464 9.30636 10.61730 4.68284 0.003243 0.003947 -0.004811 3.80226 11.18042 6.72501 0.007438 0.014130 0.010717 12.20682 4.88101 12.12899 0.007091 0.015539 0.002916 12.53653 8.99746 10.08333 0.006231 -0.019280 0.010451 3.08907 6.31063 2.48616 0.001774 -0.002020 0.000978 3.31868 10.54120 0.60567 0.007742 0.005628 -0.000710 12.25886 11.52638 12.63538 0.016029 0.018367 0.020709 7.75366 1.06515 10.22329 0.007903 -0.024151 0.009758 4.81943 3.84035 7.97032 -0.004646 0.008334 -0.008715 9.76873 5.78844 13.27553 -0.025994 0.010940 -0.020723 6.51975 8.46007 11.34011 0.018108 -0.007073 0.007982 10.91614 2.79543 2.60125 -0.000969 -0.001171 -0.010817 11.94099 11.34714 5.04665 -0.011672 -0.020282 -0.009094 1.50695 1.25782 4.57139 -0.003964 -0.004909 0.000778 10.34636 13.37748 10.30796 -0.021357 -0.006684 0.007329 2.28716 3.68754 10.98072 -0.034667 -0.005400 -0.046947 1.22244 1.00604 10.82898 -0.015124 0.008664 -0.000473 4.69630 4.46472 5.11921 0.004585 0.002186 -0.005634 8.17758 7.47034 4.88986 0.021773 0.011245 -0.006204 2.00783 8.14803 9.14968 -0.041498 -0.021208 0.003673 5.91285 10.65604 9.36180 -0.003948 0.000436 0.001191 6.24422 1.44524 3.14782 -0.001629 0.005907 -0.004875 10.53078 5.69494 9.01715 0.000441 0.002302 0.000172 13.03639 4.93164 5.20556 -0.023467 0.011717 0.018398 8.77647 10.91877 6.95038 -0.021148 0.022349 0.041455 10.24196 9.73195 2.72976 -0.000823 -0.002512 0.008415 1.35645 9.94046 11.91679 -0.003618 0.003433 -0.007673 1.05552 5.30743 0.50275 -0.000259 -0.001955 0.006448 5.23090 10.42040 2.41590 0.005716 0.005128 0.001552 5.40121 11.69226 4.54453 0.015181 0.013398 0.001263 2.21897 9.30864 6.20588 -0.015991 -0.002894 0.013070 2.06129 8.02542 4.08106 0.007526 0.012361 0.001520 6.51516 11.65028 6.72323 0.006064 -0.005109 -0.003491 7.53095 0.10448 7.74119 0.001428 -0.004549 0.001241 3.61633 1.74126 8.50601 -0.000271 -0.001948 -0.000405 2.59432 13.23359 7.49154 -0.003870 0.003279 -0.000205 5.40073 6.22409 9.65520 0.010180 -0.005932 0.000829 8.93106 3.32763 11.88481 -0.016232 0.013058 -0.003889 10.28203 7.74920 0.77365 0.001108 0.006740 -0.002215 12.01942 9.49237 0.85647 0.004653 0.001444 0.005507 10.17331 11.51831 11.01038 0.003174 -0.001670 -0.009015 8.44145 9.76464 10.89146 0.004242 0.001929 -0.005918 1.24681 11.88761 0.10521 0.014178 -0.004446 -0.008588 1.80830 12.58114 2.42478 0.002968 -0.000150 -0.000767 11.07483 13.13523 3.23935 0.001842 -0.001626 -0.002821 10.51588 12.34133 0.96703 -0.003079 0.002840 -0.004676 1.47121 1.83498 7.59825 0.004214 -0.001505 -0.002270 10.91793 12.28980 7.70244 -0.000968 0.000357 -0.001175 9.79548 1.12572 11.92772 0.000662 0.003860 -0.000243 9.14674 1.91148 0.69533 -0.009453 0.000172 -0.000029 13.26996 2.69118 1.63705 0.005929 0.003202 0.003074 0.47437 1.85943 12.88253 0.002927 0.001411 -0.000632 8.94623 4.09865 1.17593 -0.000198 0.001913 -0.020068 7.03890 5.28143 2.22987 0.002113 -0.000974 0.003297 8.49091 4.16436 6.12075 0.000834 -0.001202 0.002760 10.38489 2.92753 5.05600 0.008998 -0.005164 0.005679 7.24631 9.14688 7.21412 -0.010378 -0.013305 -0.002758 3.13097 6.19203 7.16857 -0.000061 0.000884 -0.001501 1.09854 10.20015 9.27677 -0.001734 0.004791 0.002405 13.41313 12.20072 9.92136 0.001435 -0.002025 0.001854 3.58001 0.31722 11.51730 0.003932 -0.009158 0.000792 4.74239 11.73201 11.01162 -0.001166 0.000586 -0.001107 13.25194 3.37907 11.20421 0.004447 -0.001673 -0.008367 11.51441 3.44752 9.42346 -0.007576 -0.000729 0.007437 1.16771 5.02626 6.90354 0.000263 -0.006466 0.002228 2.91555 4.39298 8.53526 0.002151 -0.003411 -0.003317 11.81859 7.32759 3.72563 -0.001332 -0.002425 -0.000269 9.74136 8.46026 8.23071 0.005332 -0.006273 -0.012592 7.79691 10.69436 2.46593 -0.003716 0.005428 -0.002753 6.39001 12.60150 1.73768 0.002974 0.003162 0.004496 7.88887 1.41976 5.01221 0.001100 0.002018 -0.000215 9.30351 13.04067 5.74895 0.004064 0.005176 0.008053 4.05560 2.72229 3.06611 -0.002064 0.007270 0.015513 2.85652 3.47048 1.00574 0.003108 -0.002159 0.003022 5.84993 1.52368 12.05402 -0.009194 -0.000319 0.007382 7.06672 0.84492 0.61010 0.008018 -0.006863 -0.002394 11.29775 6.63570 10.35490 0.006384 -0.002026 0.004485 3.74098 2.87360 12.23018 -0.006469 0.000124 0.000715 ----------------------------------------------------------------------------------- total drift: -0.031990 -0.036176 0.025323 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6456421372 eV energy without entropy= -1428.6944258992 energy(sigma->0) = -1428.66190339 d Force = 0.1951925E-03[ 0.194E-03, 0.196E-03] d Energy = 0.2057541E-03-0.106E-04 d Force = 0.1178131E+00[ 0.118E+00, 0.118E+00] d Ewald = 0.1178139E+00-0.736E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000206 1 .order -0.000195 -0.000196 -0.000194 (g-gl).g = 0.459E-02 g.g = 0.382E-02 gl.gl = 0.191E-02 g(Force) = 0.382E-02 g(Stress)= 0.000E+00 ortho =-0.294E-03 gamma = 2.40470 trial = 0.06292 opt step = 0.25170 (harmonic = 8.79489) maximal distance =0.00214245 next E = -1428.659126 (d E = -0.01369) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.6117241E-04 (-0.3359962E-01) number of electron 692.0000097 magnetization augmentation part 29.5073851 magnetization free energy = -0.142864558505E+04 energy without entropy= -0.142869426480E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 2) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) :-0.5330616E-03 (-0.6817519E-03) number of electron 692.0000097 magnetization augmentation part 29.5078255 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9936 0.9936 free energy = -0.142864611811E+04 energy without entropy= -0.142869483362E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 3) --------------------------------------- eigenvalue-minimisations : 1068 total energy-change (2. order) : 0.3536852E-04 (-0.1663423E-04) number of electron 692.0000097 magnetization augmentation part 29.5076134 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5256 0.9722 2.0791 free energy = -0.142864608275E+04 energy without entropy= -0.142869480747E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 4) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) :-0.1242719E-05 (-0.8676346E-05) number of electron 692.0000097 magnetization augmentation part 29.5076134 magnetization free energy = -0.142864608399E+04 energy without entropy= -0.142869475958E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2469 3 -55.2648 4 -57.1736 5 -55.1109 6 -55.3143 7 -55.3311 8 -55.2155 9 -57.2545 10 -57.2735 11 -55.3617 12 -54.4480 13 -54.3269 14 -55.8785 15 -54.3792 16 -54.4975 17 -55.6873 18 -54.2667 19 -54.3679 20 -55.4119 21 -54.4211 22 -54.2607 23 -57.4332 24 -55.5407 25 -55.5360 26 -57.4716 27 -55.4388 28 -55.5450 29 -55.5145 30 -55.3620 31 -57.4120 32 -57.4539 33 -55.3273 34 -54.1351 35 -54.0836 36 -55.4457 37 -53.8943 38 -54.1545 39 -55.5895 40 -54.1560 41 -54.3239 42 -55.2728 43 -54.2865 44 -54.1472 45 -57.3208 46 -55.3482 47 -55.4289 48 -57.3136 49 -55.2975 50 -55.4985 51 -55.2713 52 -55.2176 53 -56.9570 54 -57.5108 55 -55.3851 56 -54.2160 57 -54.3051 58 -55.7138 59 -54.1896 60 -54.2866 61 -55.9906 62 -54.3997 63 -54.5730 64 -55.4162 65 -54.6760 66 -54.5179 67 -57.2304 68 -55.4036 69 -55.3992 70 -57.2889 71 -55.2403 72 -55.3420 73 -55.3946 74 -55.3241 75 -57.3326 76 -57.1765 77 -55.3203 78 -54.1846 79 -54.2375 80 -55.7604 81 -54.1479 82 -54.1984 83 -56.4664 84 -55.0555 85 -55.0457 86 -56.0609 87 -55.1962 88 -54.6351 89 -57.8851 90 -55.6144 91 -55.6197 92 -57.7308 93 -55.4259 94 -55.4540 95 -55.4358 96 -55.4148 97 -57.3603 98 -57.3060 99 -55.4550 100 -54.5555 101 -54.4417 102 -55.8777 103 -54.3269 104 -54.5329 105 -55.4729 106 -53.8008 107 -53.8629 108 -53.6592 109 -53.9887 110 -54.0595 111 -70.2744 112 -70.6327 113 -70.9142 114 -70.8805 115 -70.7003 116 -70.5768 117 -70.6046 118 -70.6982 119 -71.1987 120 -70.8048 121 -77.2704 122 -75.8421 123 -75.8210 124 -75.9555 125 -76.0102 126 -76.8723 127 -76.1068 128 -76.1928 129 -76.1497 130 -76.1583 131 -77.3059 132 -76.0984 133 -75.9498 134 -75.5380 135 -75.7629 136 -77.1962 137 -75.8604 138 -76.0225 139 -76.0163 140 -75.8857 141 -77.1395 142 -76.7044 143 -76.4551 144 -76.0756 145 -75.9965 146 -37.9700 147 -38.1251 148 -37.6352 149 -37.6430 150 -37.7662 151 -37.7743 152 -37.4793 153 -37.5225 154 -37.7573 155 -37.6590 156 -38.4083 157 -38.2164 158 -37.2921 159 -37.4163 160 -36.9719 161 -37.2947 162 -37.3481 163 -37.4357 164 -37.5871 165 -37.4543 166 -38.3023 167 -38.1379 168 -37.2469 169 -37.7267 170 -37.4189 171 -37.4469 172 -37.6397 173 -37.7291 174 -38.0365 175 -37.8719 176 -38.1748 177 -38.2728 178 -37.2786 179 -37.6844 180 -37.3782 181 -37.2100 182 -37.8902 183 -38.1255 184 -38.1935 185 -37.7528 186 -38.3393 187 -38.3650 188 -37.7143 189 -37.7530 190 -37.6132 191 -37.8254 192 -36.9005 193 -37.0550 194 -37.3362 195 -37.5869 196 -39.8466 197 -36.8157 E-fermi : -0.4024 XC(G=0): -7.3468 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9944 2.00000 2 -22.6689 2.00000 3 -22.6658 2.00000 4 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-0.011432 -0.005255 0.005501 2.28839 3.68624 10.97938 -0.029890 0.000168 -0.034208 1.22205 1.00576 10.82940 -0.021209 0.008716 -0.005265 4.69570 4.46466 5.11866 0.007697 0.002873 -0.003062 8.17769 7.47019 4.89009 0.012791 0.009072 -0.002551 2.00693 8.14752 9.14964 -0.009409 -0.010698 -0.002500 5.91210 10.65605 9.36142 -0.004157 -0.003769 0.000905 6.24545 1.44601 3.14811 -0.002017 -0.001968 -0.012301 10.53113 5.69447 9.01737 -0.003554 0.005962 0.001592 13.03581 4.93096 5.20553 -0.013366 0.007656 0.008077 8.77655 10.91857 6.95084 -0.009803 0.007917 0.025020 10.24172 9.73183 2.72990 -0.000702 -0.001751 0.010291 1.35668 9.93986 11.91660 -0.003536 0.003407 -0.007442 1.05553 5.30760 0.50419 0.000587 -0.004595 0.008638 5.23114 10.42078 2.41649 0.006963 0.006346 -0.000564 5.40148 11.69249 4.54524 0.014443 0.012231 0.000624 2.21838 9.30960 6.20599 -0.013787 -0.003630 0.007810 2.06082 8.02674 4.08101 0.004957 0.008314 -0.001263 6.51568 11.65022 6.72368 0.003903 -0.003545 -0.003228 7.53147 0.10493 7.74163 0.003908 -0.006436 0.000164 3.61704 1.74204 8.50586 0.001903 -0.002660 -0.000516 2.59462 13.23379 7.49176 0.000543 0.007696 0.000611 5.40160 6.22421 9.65437 0.010266 -0.003883 0.000917 8.93041 3.32810 11.88621 -0.016534 0.011975 -0.005725 10.28183 7.75029 0.77405 0.000236 0.006376 -0.003179 12.01938 9.49366 0.85679 0.001513 -0.000561 0.004696 10.17480 11.51791 11.00869 0.003276 0.000042 -0.008490 8.44306 9.76426 10.88973 0.004639 0.002857 -0.005250 1.24754 11.88759 0.10539 0.014009 -0.004986 -0.009039 1.80840 12.58089 2.42532 0.003765 -0.000042 -0.001431 11.07473 13.13530 3.23900 0.004251 -0.002449 -0.005366 10.51629 12.34176 0.96617 0.000741 0.002932 -0.003247 1.47141 1.83443 7.59811 0.000206 -0.003233 -0.002257 10.91746 12.29028 7.70211 -0.006599 -0.003947 -0.001231 9.79470 1.12632 11.92724 0.000477 0.002034 -0.001977 9.14605 1.91183 0.69526 -0.006578 -0.000598 -0.003101 13.26966 2.69095 1.63675 0.003999 0.002860 0.002455 0.47360 1.85924 12.88205 0.006343 0.001154 -0.000014 8.94562 4.09882 1.17543 0.000327 0.001105 -0.016144 7.03820 5.28176 2.22967 0.006505 -0.003945 0.004824 8.49058 4.16454 6.12047 0.001592 -0.001156 0.001030 10.38460 2.92766 5.05559 0.008106 -0.004486 0.005222 7.24572 9.14649 7.21380 -0.009489 -0.010742 -0.001112 3.13020 6.19224 7.16828 -0.000686 -0.002071 -0.002914 1.09774 10.19959 9.27674 -0.000175 0.005263 0.001917 13.41236 12.20069 9.92140 0.007719 -0.004567 0.002169 3.57946 0.31684 11.51728 0.002808 -0.010492 -0.000928 4.74197 11.73137 11.01126 -0.006423 0.003539 -0.001816 13.25302 3.37922 11.20410 0.002403 -0.001167 -0.004154 11.51484 3.44803 9.42402 -0.012404 -0.002352 0.009296 1.16754 5.02546 6.90263 -0.000966 -0.006921 0.004621 2.91573 4.39179 8.53386 0.006337 -0.001960 -0.004620 11.81823 7.32752 3.72563 -0.001223 -0.004041 0.001894 9.74156 8.45982 8.23095 0.005657 -0.006761 -0.013915 7.79707 10.69407 2.46633 -0.005296 0.008554 -0.002612 6.39064 12.60198 1.73793 0.004052 0.003682 0.006529 7.88994 1.41967 5.01247 0.000642 0.008694 0.003327 9.30403 13.04012 5.74955 -0.002792 0.005366 0.000270 4.05706 2.72337 3.06677 -0.004865 0.008044 0.020375 2.85691 3.47096 1.00697 0.000812 -0.001304 0.002601 5.84865 1.52300 12.05391 -0.009797 -0.000403 0.008475 7.06654 0.84463 0.60952 0.008961 -0.007715 -0.002494 11.29841 6.63446 10.35511 0.006220 -0.002036 0.004725 3.73967 2.87275 12.23111 -0.007343 0.001421 -0.001729 ----------------------------------------------------------------------------------- total drift: -0.009348 -0.036335 0.048770 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6460839885 eV energy without entropy= -1428.6947595813 energy(sigma->0) = -1428.66230919 d Force = 0.3745498E-03[ 0.166E-03, 0.583E-03] d Energy = 0.4418513E-03-0.673E-04 d Force = 0.3558488E+00[ 0.358E+00, 0.354E+00] d Ewald = 0.3558485E+00 0.291E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1497385E-04 (-0.5358423E-02) number of electron 692.0000097 magnetization augmentation part 29.5071125 magnetization free energy = -0.142864609772E+04 energy without entropy= -0.142869477942E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 2) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) :-0.8984599E-04 (-0.1123947E-03) number of electron 692.0000097 magnetization augmentation part 29.5073024 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9708 0.9708 free energy = -0.142864618757E+04 energy without entropy= -0.142869485304E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 3) --------------------------------------- eigenvalue-minimisations : 788 total energy-change (2. order) : 0.5478592E-05 (-0.2448230E-05) number of electron 692.0000097 magnetization augmentation part 29.5073024 magnetization free energy = -0.142864618209E+04 energy without entropy= -0.142869486280E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1535 2 -55.2472 3 -55.2646 4 -57.1729 5 -55.1104 6 -55.3141 7 -55.3310 8 -55.2161 9 -57.2550 10 -57.2737 11 -55.3623 12 -54.4483 13 -54.3273 14 -55.8785 15 -54.3794 16 -54.4973 17 -55.6869 18 -54.2666 19 -54.3680 20 -55.4113 21 -54.4206 22 -54.2603 23 -57.4331 24 -55.5414 25 -55.5366 26 -57.4717 27 -55.4388 28 -55.5451 29 -55.5147 30 -55.3623 31 -57.4125 32 -57.4540 33 -55.3261 34 -54.1344 35 -54.0829 36 -55.4448 37 -53.8942 38 -54.1540 39 -55.5886 40 -54.1558 41 -54.3238 42 -55.2723 43 -54.2860 44 -54.1464 45 -57.3210 46 -55.3484 47 -55.4287 48 -57.3134 49 -55.2972 50 -55.4985 51 -55.2714 52 -55.2178 53 -56.9570 54 -57.5102 55 -55.3847 56 -54.2162 57 -54.3053 58 -55.7134 59 -54.1889 60 -54.2857 61 -55.9904 62 -54.3999 63 -54.5731 64 -55.4157 65 -54.6754 66 -54.5172 67 -57.2308 68 -55.4041 69 -55.3995 70 -57.2888 71 -55.2399 72 -55.3421 73 -55.3951 74 -55.3248 75 -57.3326 76 -57.1760 77 -55.3200 78 -54.1848 79 -54.2375 80 -55.7602 81 -54.1470 82 -54.1975 83 -56.4665 84 -55.0552 85 -55.0452 86 -56.0611 87 -55.1966 88 -54.6356 89 -57.8854 90 -55.6147 91 -55.6198 92 -57.7314 93 -55.4260 94 -55.4544 95 -55.4362 96 -55.4151 97 -57.3599 98 -57.3061 99 -55.4548 100 -54.5554 101 -54.4412 102 -55.8780 103 -54.3274 104 -54.5332 105 -55.4730 106 -53.8011 107 -53.8627 108 -53.6590 109 -53.9884 110 -54.0594 111 -70.2732 112 -70.6337 113 -70.9133 114 -70.8787 115 -70.7005 116 -70.5761 117 -70.6043 118 -70.6985 119 -71.1986 120 -70.8052 121 -77.2695 122 -75.8425 123 -75.8202 124 -75.9565 125 -76.0101 126 -76.8745 127 -76.1067 128 -76.1933 129 -76.1517 130 -76.1586 131 -77.3041 132 -76.0990 133 -75.9496 134 -75.5393 135 -75.7628 136 -77.1959 137 -75.8617 138 -76.0219 139 -76.0176 140 -75.8844 141 -77.1413 142 -76.7047 143 -76.4562 144 -76.0739 145 -75.9972 146 -37.9694 147 -38.1260 148 -37.6353 149 -37.6434 150 -37.7659 151 -37.7745 152 -37.4793 153 -37.5232 154 -37.7570 155 -37.6583 156 -38.4084 157 -38.2165 158 -37.2916 159 -37.4158 160 -36.9728 161 -37.2946 162 -37.3484 163 -37.4360 164 -37.5865 165 -37.4534 166 -38.3017 167 -38.1390 168 -37.2476 169 -37.7268 170 -37.4182 171 -37.4465 172 -37.6398 173 -37.7291 174 -38.0358 175 -37.8713 176 -38.1743 177 -38.2737 178 -37.2792 179 -37.6842 180 -37.3772 181 -37.2087 182 -37.8903 183 -38.1255 184 -38.1935 185 -37.7536 186 -38.3391 187 -38.3649 188 -37.7140 189 -37.7520 190 -37.6144 191 -37.8247 192 -36.9016 193 -37.0552 194 -37.3357 195 -37.5870 196 -39.8458 197 -36.8155 E-fermi : -0.4023 XC(G=0): -7.3469 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9949 2.00000 2 -22.6686 2.00000 3 -22.6643 2.00000 4 -22.6297 2.00000 5 -22.6104 2.00000 6 -22.5766 2.00000 7 -22.5567 2.00000 8 -22.5402 2.00000 9 -22.4717 2.00000 10 -22.4486 2.00000 11 -22.4090 2.00000 12 -22.3996 2.00000 13 -22.3505 2.00000 14 -22.2927 2.00000 15 -22.2249 2.00000 16 -22.1064 2.00000 17 -22.0882 2.00000 18 -21.9851 2.00000 19 -21.9357 2.00000 20 -21.9041 2.00000 21 -21.8823 2.00000 22 -21.8651 2.00000 23 -21.8013 2.00000 24 -21.7409 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----------------------------------------------------------------------------------- total drift: -0.023544 -0.034710 0.021154 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6461820870 eV energy without entropy= -1428.6948627974 energy(sigma->0) = -1428.66240899 d Force = 0.7308343E-04[ 0.805E-04, 0.656E-04] d Energy = 0.9809853E-04-0.250E-04 d Force = 0.1420486E+00[ 0.142E+00, 0.142E+00] d Ewald = 0.1420485E+00 0.114E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.2468700E-03 (-0.2107421E-01) number of electron 692.0000097 magnetization augmentation part 29.5062021 magnetization free energy = -0.142864594070E+04 energy without entropy= -0.142869451760E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 2) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) :-0.3304312E-03 (-0.4253028E-03) number of electron 692.0000097 magnetization augmentation part 29.5065679 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0054 1.0054 free energy = -0.142864627113E+04 energy without entropy= -0.142869488180E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 3) --------------------------------------- eigenvalue-minimisations : 1068 total energy-change (2. order) : 0.2148215E-04 (-0.1061677E-04) number of electron 692.0000097 magnetization augmentation part 29.5064021 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5308 0.9728 2.0887 free energy = -0.142864624964E+04 energy without entropy= -0.142869485977E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 4) --------------------------------------- eigenvalue-minimisations : 964 total energy-change (2. order) :-0.1297478E-05 (-0.5419217E-05) number of electron 692.0000097 magnetization augmentation part 29.5064021 magnetization free energy = -0.142864625094E+04 energy without entropy= -0.142869482088E+04 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units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3802.62826 176.01369 -2944.58090 -164.69175 2241.09112 1150.36898 Hartree 6032.87649 9718.80975 6536.24974 -296.62483 1143.23958 228.21764 E(xc) -2772.62213 -2774.20205 -2772.00834 1.02474 5.74891 4.94247 Local -10864.63605-18615.21188-12277.95971 488.72784 -3314.20056 -1297.66903 n-local -1259.63500 -1258.62263 -1257.94680 -8.24130 0.19317 -5.23061 augment 137.10874 139.37778 140.79389 -0.36658 2.30901 0.19555 Kinetic 11613.19567 11701.32506 11660.54456 -17.62377 -79.73699 -76.40796 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.5261698 -16.6958952 -19.0931887 2.2043522 -1.3557488 4.4170503 in kB -13.3868424 -10.8887981 -12.4522749 1.4376436 -0.8841979 2.8807302 external PRESSURE = -12.2426385 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.508E+02 -.120E+02 -.782E+02 0.543E+02 0.132E+02 0.805E+02 -.349E+01 -.117E+01 -.228E+01 -.314E-03 -.204E-02 0.963E-03 -.576E+02 0.721E+02 -.964E+02 0.581E+02 -.727E+02 0.970E+02 -.499E+00 0.664E+00 -.593E+00 -.480E-03 -.115E-02 0.833E-03 -.534E+02 -.241E+02 -.195E+02 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-0.005531 11.55568 12.40864 1.28547 0.002575 0.001119 -0.007275 12.54960 12.38056 5.28499 0.010503 -0.009962 0.007684 12.60298 13.09812 6.56357 0.000650 0.012756 0.014222 0.18712 0.47924 6.49745 0.009796 -0.001391 -0.027359 0.67315 0.52597 5.07363 -0.002868 0.002063 0.009228 0.60611 1.17328 7.62941 0.004657 -0.005463 -0.002799 13.30618 0.97200 8.77772 -0.009384 -0.006421 0.036161 12.14282 0.20730 8.75581 -0.011003 -0.009104 -0.020858 11.77835 12.95958 7.66828 0.017101 0.021545 0.015212 11.44889 0.31236 10.05168 0.011106 0.013975 0.002975 0.03926 1.49815 10.19200 -0.005480 0.002121 -0.013891 11.91133 1.48531 12.20720 -0.005735 -0.007008 0.002256 10.56073 1.49944 12.60344 -0.004263 0.004499 0.002041 10.19373 1.94826 0.40061 0.012864 0.005659 0.019060 11.16465 2.41383 1.28942 -0.003810 0.003845 0.009635 12.51108 2.37454 0.91833 -0.015419 -0.004675 0.001975 12.88515 1.90202 13.13409 -0.006673 -0.002430 -0.008895 9.76909 3.41366 3.05050 0.015375 -0.018636 -0.015745 8.81934 4.06105 2.25331 -0.018108 0.016373 0.003450 7.75622 4.74511 2.85098 -0.017795 0.002488 0.001848 7.63019 4.78490 4.23847 0.010290 0.013895 0.003535 8.57681 4.11996 5.03204 -0.034016 0.013558 -0.005415 9.63365 3.43405 4.44668 -0.007853 0.010604 0.013977 5.39573 5.41163 5.40853 -0.003296 0.020609 0.005602 5.11907 6.55469 6.35540 0.003875 -0.027779 -0.021318 6.22920 7.40802 6.34518 -0.014500 0.015320 0.013558 7.17715 6.91535 5.32362 0.000108 -0.019151 -0.020034 6.37163 8.49372 7.20611 0.019582 0.003952 -0.009889 5.29972 8.70612 8.06064 0.004202 0.002880 0.014080 4.14704 7.91933 8.02428 -0.016359 -0.007023 -0.000390 4.02453 6.81022 7.18259 -0.001391 0.022592 0.010623 3.14382 8.54760 8.93216 -0.007527 0.007188 0.015843 5.10031 9.81186 9.02773 -0.009137 -0.003450 -0.005703 3.03916 10.84332 9.99951 0.016771 -0.009099 -0.001569 1.67526 10.99993 9.73052 -0.027796 0.030135 0.010059 1.01056 12.17308 10.08163 -0.017396 0.008795 -0.002163 1.71691 13.25332 10.62061 0.000954 -0.054797 -0.015302 3.04703 13.05211 11.00434 0.017103 0.007474 0.012591 3.70111 11.85262 10.72094 -0.005538 0.004400 0.003444 1.50795 3.63410 10.02121 0.019756 -0.007949 0.016545 0.10139 3.07371 10.19137 0.008238 -0.007657 0.008791 12.57099 3.60966 9.21294 0.013219 0.000770 -0.007849 12.96272 4.32524 8.13281 0.024959 0.014710 -0.008481 0.90054 4.54243 7.84277 -0.021759 -0.005474 -0.016174 1.86358 4.18365 8.72174 -0.016464 -0.005411 0.001915 11.07998 5.90230 7.93655 0.010715 -0.024060 0.005973 10.87252 7.03113 7.02434 -0.003444 0.008262 -0.012267 11.51265 6.74664 5.80905 0.003695 -0.004714 -0.002180 12.29354 5.49682 5.98861 -0.001076 -0.006606 0.020211 11.38753 7.57522 4.69666 -0.008197 0.004412 -0.012095 10.63109 8.72244 4.91463 -0.002808 0.006640 -0.006514 10.11007 9.05282 6.16749 0.004615 -0.016169 0.013391 10.19045 8.21437 7.26750 -0.011240 0.011865 0.022326 9.33216 10.30081 6.04587 -0.009091 0.013471 0.003812 10.09822 9.70877 3.93773 -0.003023 -0.000397 0.009940 8.61973 11.74005 4.16372 -0.000936 0.013521 0.036847 7.82676 11.63380 3.01758 -0.008523 0.017899 -0.008872 7.04528 12.71335 2.60227 -0.002998 -0.023934 -0.013710 7.05934 0.36388 3.34632 -0.021167 0.012419 -0.034748 7.89640 0.48229 4.46093 0.014069 -0.011406 0.024325 8.67580 12.95166 4.86611 0.015023 -0.017724 -0.005088 5.60784 1.72817 1.95261 -0.010580 0.002061 -0.020018 4.42661 2.46728 2.07414 0.053832 -0.021451 -0.031622 3.76921 2.87891 0.91740 -0.003445 0.001332 0.018320 4.26908 2.54827 13.12505 0.024218 -0.018642 0.008468 5.44627 1.80549 13.02768 -0.012312 0.000392 -0.001199 6.13488 1.40068 0.70007 -0.025129 0.024602 0.042734 12.08094 6.89135 10.96665 0.001629 0.038996 -0.016160 3.39172 8.55410 1.85705 0.007162 -0.011579 -0.017243 6.19229 2.16512 8.85549 -0.002475 -0.016321 -0.008415 8.42037 7.48365 12.33591 -0.002512 -0.011181 -0.018000 13.38413 13.07403 4.38937 0.003879 0.004005 -0.010520 12.27032 1.06594 10.89131 0.013915 0.005505 0.002342 6.70831 5.66434 4.90147 0.007526 -0.040978 -0.015818 3.74332 9.71909 9.46424 -0.001737 -0.018270 -0.000471 12.04192 5.06381 7.33652 0.012477 0.000188 -0.015225 9.30597 10.61651 4.68433 0.017026 -0.005707 -0.046043 3.80310 11.18049 6.72649 0.009589 0.030645 0.006236 12.20819 4.87979 12.13054 -0.007636 -0.011093 0.009463 12.53762 8.99516 10.08333 -0.000133 -0.001783 0.001776 3.08885 6.31186 2.48846 0.003140 -0.002751 0.001149 3.31874 10.54121 0.60474 0.011731 0.004522 0.005337 12.26051 11.52770 12.63370 0.011557 0.009315 0.038413 7.75194 1.06487 10.22620 -0.000472 0.003613 0.003730 4.82152 3.84091 7.96838 0.007311 0.009548 0.012788 9.76954 5.78997 13.27649 -0.006425 -0.006382 -0.009290 6.52179 8.46172 11.33872 0.005231 0.006355 0.001589 10.91535 2.79583 2.60083 -0.005025 -0.004576 -0.025385 11.94052 11.34622 5.04662 -0.002691 0.004339 -0.008431 1.50698 1.25702 4.57102 -0.006625 -0.007704 0.004151 10.34429 13.37839 10.30680 -0.002861 -0.000975 0.001353 2.28986 3.68469 10.97777 -0.020539 0.001307 -0.023111 1.22158 1.00544 10.82990 -0.029525 0.007175 -0.009745 4.69500 4.46459 5.11801 0.010086 0.005080 -0.002160 8.17782 7.47000 4.89037 0.003759 0.006098 0.002596 2.00585 8.14692 9.14958 0.024287 -0.000325 -0.010128 5.91120 10.65606 9.36097 -0.005544 -0.006644 -0.000531 6.24691 1.44693 3.14845 0.000503 -0.007826 -0.019021 10.53155 5.69392 9.01762 -0.006736 0.008931 0.003676 13.03512 4.93014 5.20550 -0.004070 0.000845 -0.003595 8.77665 10.91834 6.95138 0.003626 -0.008852 0.007641 10.24142 9.73169 2.73007 -0.001100 -0.001435 0.012765 1.35694 9.93915 11.91636 -0.003194 0.003474 -0.007091 1.05554 5.30781 0.50590 0.001663 -0.007413 0.011547 5.23143 10.42124 2.41719 0.008577 0.007913 -0.002838 5.40179 11.69277 4.54608 0.013639 0.010759 0.000047 2.21768 9.31074 6.20611 -0.011230 -0.004252 0.001729 2.06027 8.02831 4.08095 0.001710 0.003734 -0.004559 6.51630 11.65015 6.72421 0.001679 -0.001826 -0.002695 7.53209 0.10546 7.74214 0.006941 -0.008645 -0.000896 3.61789 1.74298 8.50567 0.004762 -0.003361 -0.000508 2.59499 13.23402 7.49201 0.005716 0.012908 0.001726 5.40264 6.22435 9.65339 0.010791 -0.001379 0.000933 8.92964 3.32866 11.88788 -0.017044 0.010672 -0.007611 10.28159 7.75159 0.77452 -0.000641 0.006010 -0.003949 12.01933 9.49519 0.85717 -0.001932 -0.002720 0.004117 10.17658 11.51743 11.00668 0.004091 0.001587 -0.008160 8.44497 9.76380 10.88768 0.005749 0.003778 -0.005047 1.24841 11.88756 0.10561 0.014154 -0.005670 -0.009362 1.80852 12.58060 2.42597 0.004823 -0.000046 -0.002063 11.07460 13.13539 3.23858 0.007162 -0.003262 -0.008179 10.51677 12.34228 0.96515 0.005068 0.003220 -0.001775 1.47164 1.83377 7.59793 -0.004318 -0.005320 -0.002073 10.91690 12.29084 7.70171 -0.013146 -0.008790 -0.001336 9.79378 1.12704 11.92666 0.000254 0.000063 -0.003893 9.14523 1.91224 0.69518 -0.003170 -0.001403 -0.006815 13.26929 2.69069 1.63640 0.001961 0.002486 0.002132 0.47268 1.85902 12.88149 0.010600 0.000825 0.000684 8.94490 4.09902 1.17483 0.000993 0.000069 -0.011436 7.03736 5.28214 2.22943 0.011739 -0.007452 0.006726 8.49019 4.16476 6.12013 0.002563 -0.001084 -0.000600 10.38424 2.92781 5.05509 0.007383 -0.003901 0.004886 7.24502 9.14602 7.21341 -0.008266 -0.007581 0.000845 3.12928 6.19249 7.16795 -0.001156 -0.005342 -0.004613 1.09679 10.19892 9.27670 0.001786 0.005830 0.001592 13.41144 12.20066 9.92145 0.015250 -0.007687 0.002718 3.57881 0.31639 11.51726 0.001560 -0.011914 -0.002702 4.74148 11.73062 11.01084 -0.012224 0.006810 -0.002454 13.25431 3.37940 11.20397 0.000224 -0.000586 0.000868 11.51536 3.44863 9.42468 -0.018109 -0.004240 0.011777 1.16734 5.02450 6.90155 -0.002198 -0.007846 0.007420 2.91595 4.39037 8.53220 0.011243 -0.000764 -0.006350 11.81781 7.32742 3.72564 -0.001050 -0.006061 0.004553 9.74179 8.45928 8.23125 0.006216 -0.007453 -0.015310 7.79726 10.69372 2.46680 -0.006927 0.012124 -0.002263 6.39139 12.60254 1.73823 0.005531 0.004485 0.008866 7.89121 1.41957 5.01279 0.000404 0.016326 0.007459 9.30465 13.03947 5.75025 -0.010810 0.005547 -0.008676 4.05879 2.72466 3.06757 -0.007564 0.009087 0.026086 2.85738 3.47153 1.00845 -0.001634 -0.000268 0.002343 5.84713 1.52219 12.05378 -0.010622 -0.000889 0.009839 7.06632 0.84428 0.60883 0.010014 -0.008906 -0.002433 11.29919 6.63299 10.35536 0.006191 -0.002373 0.005237 3.73810 2.87175 12.23222 -0.008341 0.002601 -0.004126 ----------------------------------------------------------------------------------- total drift: -0.014543 -0.032594 0.047202 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6462509421 eV energy without entropy= -1428.6948208790 energy(sigma->0) = -1428.66244092 d Force = 0.2684333E-04[-0.107E-03, 0.161E-03] d Energy = 0.6885512E-04-0.420E-04 d Force = 0.2857996E+00[ 0.287E+00, 0.285E+00] d Ewald = 0.2858000E+00-0.355E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.3685077E-03 (-0.1041333E-01) number of electron 692.0000096 magnetization augmentation part 29.5060688 magnetization free energy = -0.142864661815E+04 energy without entropy= -0.142869517681E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 2) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) :-0.1746358E-03 (-0.2244239E-03) number of electron 692.0000096 magnetization augmentation part 29.5062650 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9696 0.9696 free energy = -0.142864679279E+04 energy without entropy= -0.142869532049E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 3) --------------------------------------- eigenvalue-minimisations : 1060 total energy-change (2. order) : 0.1206547E-04 (-0.6195086E-05) number of electron 692.0000096 magnetization augmentation part 29.5062013 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4742 0.9667 1.9816 free energy = -0.142864678072E+04 energy without entropy= -0.142869530419E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 4) --------------------------------------- eigenvalue-minimisations : 764 total energy-change (2. order) : 0.2479937E-06 (-0.2812544E-05) number of electron 692.0000096 magnetization augmentation part 29.5062013 magnetization free energy = -0.142864678047E+04 energy without entropy= -0.142869523088E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2471 3 -55.2647 4 -57.1733 5 -55.1106 6 -55.3140 7 -55.3310 8 -55.2159 9 -57.2559 10 -57.2740 11 -55.3641 12 -54.4497 13 -54.3288 14 -55.8790 15 -54.3814 16 -54.4987 17 -55.6869 18 -54.2669 19 -54.3677 20 -55.4114 21 -54.4209 22 -54.2611 23 -57.4327 24 -55.5421 25 -55.5371 26 -57.4730 27 -55.4392 28 -55.5461 29 -55.5154 30 -55.3622 31 -57.4138 32 -57.4535 33 -55.3265 34 -54.1353 35 -54.0839 36 -55.4455 37 -53.8947 38 -54.1546 39 -55.5882 40 -54.1554 41 -54.3233 42 -55.2721 43 -54.2860 44 -54.1464 45 -57.3209 46 -55.3486 47 -55.4290 48 -57.3139 49 -55.2978 50 -55.4991 51 -55.2716 52 -55.2173 53 -56.9571 54 -57.5098 55 -55.3841 56 -54.2157 57 -54.3051 58 -55.7130 59 -54.1890 60 -54.2854 61 -55.9904 62 -54.4001 63 -54.5728 64 -55.4150 65 -54.6752 66 -54.5172 67 -57.2308 68 -55.4047 69 -55.4002 70 -57.2897 71 -55.2400 72 -55.3427 73 -55.3953 74 -55.3248 75 -57.3327 76 -57.1763 77 -55.3211 78 -54.1854 79 -54.2380 80 -55.7602 81 -54.1478 82 -54.1982 83 -56.4667 84 -55.0541 85 -55.0448 86 -56.0606 87 -55.1963 88 -54.6349 89 -57.8849 90 -55.6150 91 -55.6201 92 -57.7310 93 -55.4265 94 -55.4547 95 -55.4367 96 -55.4151 97 -57.3588 98 -57.3070 99 -55.4537 100 -54.5553 101 -54.4403 102 -55.8770 103 -54.3258 104 -54.5320 105 -55.4713 106 -53.8001 107 -53.8622 108 -53.6579 109 -53.9877 110 -54.0592 111 -70.2734 112 -70.6354 113 -70.9137 114 -70.8777 115 -70.7006 116 -70.5756 117 -70.6040 118 -70.7004 119 -71.1972 120 -70.8056 121 -77.2681 122 -75.8429 123 -75.8209 124 -75.9575 125 -76.0097 126 -76.8724 127 -76.1057 128 -76.1948 129 -76.1543 130 -76.1585 131 -77.3055 132 -76.0978 133 -75.9505 134 -75.5381 135 -75.7665 136 -77.1964 137 -75.8616 138 -76.0228 139 -76.0156 140 -75.8850 141 -77.1378 142 -76.7042 143 -76.4568 144 -76.0704 145 -75.9990 146 -37.9677 147 -38.1258 148 -37.6370 149 -37.6412 150 -37.7631 151 -37.7786 152 -37.4771 153 -37.5216 154 -37.7565 155 -37.6586 156 -38.4105 157 -38.2191 158 -37.2924 159 -37.4153 160 -36.9733 161 -37.2938 162 -37.3455 163 -37.4352 164 -37.5857 165 -37.4520 166 -38.3009 167 -38.1382 168 -37.2467 169 -37.7245 170 -37.4174 171 -37.4468 172 -37.6378 173 -37.7279 174 -38.0344 175 -37.8703 176 -38.1777 177 -38.2729 178 -37.2773 179 -37.6838 180 -37.3791 181 -37.2071 182 -37.8923 183 -38.1247 184 -38.1936 185 -37.7527 186 -38.3392 187 -38.3675 188 -37.7130 189 -37.7520 190 -37.6150 191 -37.8204 192 -36.8969 193 -37.0564 194 -37.3357 195 -37.5832 196 -39.8459 197 -36.8134 E-fermi : -0.4016 XC(G=0): -7.3469 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9956 2.00000 2 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0.001542 0.002180 -0.005807 12.27010 1.06613 10.89109 0.006501 0.002520 0.000685 6.70805 5.66423 4.90135 0.005143 -0.028732 -0.010735 3.74303 9.71878 9.46396 -0.004985 -0.011155 0.004786 12.04184 5.06353 7.33643 0.013385 -0.003216 -0.009432 9.30600 10.61628 4.68437 0.014428 -0.003880 -0.034314 3.80337 11.18072 6.72689 0.005905 0.019303 -0.003912 12.20848 4.87941 12.13098 -0.007116 -0.008903 0.008630 12.53789 8.99458 10.08334 0.001868 -0.007254 0.006568 3.08882 6.31214 2.48903 0.002996 0.000098 0.001534 3.31883 10.54124 0.60456 0.010406 0.000488 0.005269 12.26099 11.52809 12.63355 0.005141 0.000404 0.029052 7.75152 1.06482 10.22694 -0.002340 0.005491 0.005101 4.82209 3.84112 7.96799 0.007847 0.009501 0.011430 9.76969 5.79030 13.27666 -0.004497 -0.005273 -0.007562 6.52233 8.46216 11.33840 0.007656 0.002913 0.000890 10.91512 2.79590 2.60054 -0.005217 -0.003796 -0.021022 11.94039 11.34603 5.04655 -0.000256 0.008909 -0.006995 1.50694 1.25677 4.57096 -0.003857 -0.005407 0.003689 10.34376 13.37860 10.30653 0.008229 0.004827 -0.001529 2.29037 3.68400 10.97689 0.002398 0.001822 0.001741 1.22116 1.00534 10.83005 -0.024310 -0.005343 -0.011536 4.69475 4.46459 5.11770 0.009429 0.008240 -0.000528 8.17790 7.46996 4.89051 -0.004156 0.000944 0.005177 2.00554 8.14665 9.14949 0.021687 -0.000014 -0.008807 5.91076 10.65602 9.36077 -0.007692 -0.007902 -0.001514 6.24758 1.44729 3.14847 0.000919 -0.007002 -0.020940 10.53169 5.69373 9.01776 -0.005666 0.007547 0.003556 13.03477 4.92978 5.20546 -0.001909 -0.001563 -0.005607 8.77673 10.91817 6.95167 0.007149 -0.012561 0.000423 10.24128 9.73162 2.73023 0.000228 -0.002604 0.008476 1.35704 9.93885 11.91621 -0.002579 -0.001674 -0.004242 1.05555 5.30786 0.50675 0.002082 -0.003901 0.010016 5.23162 10.42151 2.41749 0.008735 0.008385 -0.002961 5.40202 11.69297 4.54647 0.007008 0.003923 0.000476 2.21729 9.31123 6.20618 -0.004083 -0.001254 -0.005664 2.06003 8.02904 4.08089 -0.002063 0.000377 -0.003971 6.51660 11.65011 6.72443 -0.001426 0.002534 -0.000799 7.53242 0.10564 7.74237 0.006288 -0.009858 -0.001491 3.61830 1.74338 8.50559 0.003082 -0.001752 0.000545 2.59520 13.23422 7.49214 0.005174 0.013824 0.001867 5.40318 6.22440 9.65295 0.007784 0.002136 -0.001145 8.92917 3.32898 11.88858 -0.011307 0.006063 -0.004392 10.28147 7.75222 0.77471 -0.000486 0.005933 -0.003469 12.01930 9.49586 0.85737 -0.002863 -0.002312 0.003139 10.17740 11.51723 11.00571 0.004758 0.001852 -0.007721 8.44587 9.76363 10.88672 0.007259 0.003648 -0.003650 1.24890 11.88750 0.10564 0.008948 -0.003968 -0.004759 1.80861 12.58047 2.42624 0.002859 -0.000193 -0.002799 11.07459 13.13541 3.23833 0.007547 -0.003406 -0.008760 10.51702 12.34254 0.96467 0.006084 0.003240 -0.001427 1.47172 1.83343 7.59784 -0.004992 -0.005279 -0.001750 10.91655 12.29103 7.70152 -0.008598 -0.004981 -0.001367 9.79337 1.12736 11.92638 0.000062 -0.000434 -0.003882 9.14484 1.91242 0.69509 0.000436 -0.001381 -0.008039 13.26914 2.69058 1.63626 -0.001352 0.001271 -0.000011 0.47234 1.85893 12.88124 0.008945 0.000633 0.001473 8.94458 4.09911 1.17449 -0.000186 0.000159 -0.005757 7.03707 5.28227 2.22937 0.009488 -0.006022 0.004700 8.49003 4.16485 6.11998 0.001581 -0.000325 -0.001747 10.38413 2.92785 5.05491 0.004425 -0.001887 0.004395 7.24464 9.14576 7.21324 -0.002130 -0.002630 0.001044 3.12886 6.19256 7.16777 0.000845 -0.004164 -0.004743 1.09638 10.19866 9.27669 0.002067 0.007360 0.002169 13.41114 12.20059 9.92149 0.010471 -0.007689 0.002019 3.57853 0.31610 11.51722 0.003306 -0.007675 -0.000668 4.74117 11.73033 11.01063 -0.012478 0.007874 -0.001978 13.25489 3.37948 11.20392 -0.000837 -0.000817 0.003521 11.51546 3.44887 9.42506 -0.012907 -0.003573 0.010523 1.16723 5.02402 6.90111 -0.002107 -0.006771 0.005178 2.91612 4.38973 8.53141 0.006781 -0.001410 -0.006421 11.81761 7.32734 3.72568 -0.000482 -0.007049 0.003399 9.74194 8.45899 8.23127 0.002381 -0.005393 -0.006949 7.79729 10.69364 2.46700 -0.006927 0.013765 -0.001519 6.39176 12.60283 1.73843 0.002911 0.002771 0.004445 7.89179 1.41963 5.01298 0.001148 0.015842 0.008291 9.30485 13.03922 5.75051 -0.011490 0.005221 -0.009574 4.05952 2.72530 3.06811 -0.000873 0.004439 0.012887 2.85757 3.47178 1.00913 -0.002582 0.000167 0.003480 5.84637 1.52182 12.05379 -0.009815 -0.001983 0.009251 7.06629 0.84406 0.60850 0.000833 -0.003393 0.000052 11.29958 6.63231 10.35552 0.005016 -0.001117 0.003474 3.73734 2.87131 12.23269 -0.004956 0.000545 0.000291 ----------------------------------------------------------------------------------- total drift: -0.016329 -0.027808 0.044653 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6467804746 eV energy without entropy= -1428.6952308818 energy(sigma->0) = -1428.66293061 d Force = 0.4844962E-03[ 0.378E-03, 0.591E-03] d Energy = 0.5295325E-03-0.450E-04 d Force =-0.3286477E+00[-0.329E+00,-0.329E+00] d Ewald =-0.3286476E+00-0.146E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000530 1 .order -0.000484 -0.000591 -0.000378 (g-gl).g = 0.265E-02 g.g = 0.456E-02 gl.gl = 0.382E-02 g(Force) = 0.456E-02 g(Stress)= 0.000E+00 ortho =-0.717E-03 gamma = 0.69489 trial = 0.14557 opt step = 0.23136 (harmonic = 0.40474) maximal distance =0.00143262 next E = -1428.646901 (d E = -0.00065) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1443434E-03 (-0.3609628E-02) number of electron 692.0000096 magnetization augmentation part 29.5060016 magnetization free energy = -0.142864692507E+04 energy without entropy= -0.142869537630E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 2) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) :-0.6045849E-04 (-0.7795557E-04) number of electron 692.0000096 magnetization augmentation part 29.5061049 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9756 0.9756 free energy = -0.142864698552E+04 energy without entropy= -0.142869540740E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 3) --------------------------------------- eigenvalue-minimisations : 676 total energy-change (2. order) : 0.4382135E-05 (-0.1907268E-05) number of electron 692.0000096 magnetization augmentation part 29.5061049 magnetization free energy = -0.142864698114E+04 energy without entropy= -0.142869539868E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1543 2 -55.2476 3 -55.2647 4 -57.1725 5 -55.1106 6 -55.3143 7 -55.3312 8 -55.2164 9 -57.2562 10 -57.2745 11 -55.3652 12 -54.4505 13 -54.3299 14 -55.8794 15 -54.3826 16 -54.4994 17 -55.6867 18 -54.2667 19 -54.3677 20 -55.4110 21 -54.4205 22 -54.2606 23 -57.4327 24 -55.5424 25 -55.5373 26 -57.4732 27 -55.4392 28 -55.5459 29 -55.5153 30 -55.3623 31 -57.4141 32 -57.4535 33 -55.3258 34 -54.1350 35 -54.0835 36 -55.4448 37 -53.8948 38 -54.1544 39 -55.5873 40 -54.1548 41 -54.3229 42 -55.2714 43 -54.2853 44 -54.1454 45 -57.3206 46 -55.3487 47 -55.4288 48 -57.3138 49 -55.2975 50 -55.4990 51 -55.2719 52 -55.2173 53 -56.9568 54 -57.5096 55 -55.3838 56 -54.2157 57 -54.3052 58 -55.7131 59 -54.1885 60 -54.2846 61 -55.9903 62 -54.4001 63 -54.5728 64 -55.4148 65 -54.6745 66 -54.5165 67 -57.2314 68 -55.4052 69 -55.4004 70 -57.2892 71 -55.2398 72 -55.3428 73 -55.3954 74 -55.3254 75 -57.3336 76 -57.1762 77 -55.3211 78 -54.1859 79 -54.2387 80 -55.7601 81 -54.1478 82 -54.1981 83 -56.4674 84 -55.0537 85 -55.0447 86 -56.0607 87 -55.1964 88 -54.6350 89 -57.8850 90 -55.6148 91 -55.6196 92 -57.7312 93 -55.4263 94 -55.4544 95 -55.4366 96 -55.4149 97 -57.3584 98 -57.3070 99 -55.4532 100 -54.5547 101 -54.4397 102 -55.8770 103 -54.3256 104 -54.5317 105 -55.4717 106 -53.8005 107 -53.8622 108 -53.6582 109 -53.9875 110 -54.0594 111 -70.2733 112 -70.6360 113 -70.9142 114 -70.8776 115 -70.6999 116 -70.5753 117 -70.6039 118 -70.7017 119 -71.1980 120 -70.8058 121 -77.2669 122 -75.8448 123 -75.8184 124 -75.9579 125 -76.0102 126 -76.8730 127 -76.1056 128 -76.1952 129 -76.1551 130 -76.1583 131 -77.3056 132 -76.0980 133 -75.9503 134 -75.5386 135 -75.7677 136 -77.1939 137 -75.8621 138 -76.0224 139 -76.0168 140 -75.8844 141 -77.1392 142 -76.7046 143 -76.4568 144 -76.0703 145 -75.9981 146 -37.9663 147 -38.1258 148 -37.6376 149 -37.6404 150 -37.7619 151 -37.7799 152 -37.4760 153 -37.5216 154 -37.7567 155 -37.6584 156 -38.4114 157 -38.2205 158 -37.2920 159 -37.4151 160 -36.9740 161 -37.2934 162 -37.3441 163 -37.4348 164 -37.5850 165 -37.4510 166 -38.3005 167 -38.1370 168 -37.2470 169 -37.7241 170 -37.4162 171 -37.4459 172 -37.6370 173 -37.7288 174 -38.0336 175 -37.8692 176 -38.1788 177 -38.2728 178 -37.2775 179 -37.6854 180 -37.3801 181 -37.2064 182 -37.8927 183 -38.1235 184 -38.1943 185 -37.7520 186 -38.3391 187 -38.3692 188 -37.7123 189 -37.7521 190 -37.6149 191 -37.8200 192 -36.8943 193 -37.0571 194 -37.3357 195 -37.5811 196 -39.8460 197 -36.8120 E-fermi : -0.4015 XC(G=0): -7.3469 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9959 2.00000 2 -22.6654 2.00000 3 -22.6584 2.00000 4 -22.6294 2.00000 5 -22.6131 2.00000 6 -22.5784 2.00000 7 -22.5528 2.00000 8 -22.5379 2.00000 9 -22.4739 2.00000 10 -22.4466 2.00000 11 -22.4097 2.00000 12 -22.3974 2.00000 13 -22.3495 2.00000 14 -22.2906 2.00000 15 -22.2255 2.00000 16 -22.1052 2.00000 17 -22.0906 2.00000 18 -21.9820 2.00000 19 -21.9353 2.00000 20 -21.9042 2.00000 21 -21.8803 2.00000 22 -21.8639 2.00000 23 -21.7967 2.00000 24 -21.7413 2.00000 25 -21.5071 2.00000 26 -20.2794 2.00000 27 -19.9569 2.00000 28 -19.8894 2.00000 29 -19.8779 2.00000 30 -19.7760 2.00000 31 -19.7476 2.00000 32 -19.7338 2.00000 33 -19.6915 2.00000 34 -19.6493 2.00000 35 -19.3832 2.00000 36 -18.1683 2.00000 37 -18.1064 2.00000 38 -17.9793 2.00000 39 -17.9326 2.00000 40 -17.7611 2.00000 41 -17.2854 2.00000 42 -17.1330 2.00000 43 -17.1176 2.00000 44 -16.9777 2.00000 45 -16.9079 2.00000 46 -16.8504 2.00000 47 -16.7641 2.00000 48 -16.6892 2.00000 49 -16.5930 2.00000 50 -16.4026 2.00000 51 -16.0243 2.00000 52 -15.9574 2.00000 53 -15.8608 2.00000 54 -15.7558 2.00000 55 -15.6288 2.00000 56 -15.3677 2.00000 57 -15.2787 2.00000 58 -15.2577 2.00000 59 -15.0715 2.00000 60 -15.0167 2.00000 61 -14.9968 2.00000 62 -14.7849 2.00000 63 -14.7537 2.00000 64 -14.7246 2.00000 65 -14.4242 2.00000 66 -14.3386 2.00000 67 -14.2886 2.00000 68 -14.2260 2.00000 69 -14.1974 2.00000 70 -14.1775 2.00000 71 -14.0903 2.00000 72 -14.0298 2.00000 73 -13.9919 2.00000 74 -13.9696 2.00000 75 -13.9278 2.00000 76 -13.8688 2.00000 77 -13.7138 2.00000 78 -13.6451 2.00000 79 -13.4933 2.00000 80 -13.3864 2.00000 81 -13.0453 2.00000 82 -12.9239 2.00000 83 -12.8899 2.00000 84 -12.7951 2.00000 85 -12.6637 2.00000 86 -12.5732 2.00000 87 -12.5523 2.00000 88 -12.5080 2.00000 89 -12.4504 2.00000 90 -12.2907 2.00000 91 -12.1757 2.00000 92 -12.0053 2.00000 93 -11.9742 2.00000 94 -11.7507 2.00000 95 -11.7022 2.00000 96 -11.6225 2.00000 97 -11.4667 2.00000 98 -11.4521 2.00000 99 -11.3224 2.00000 100 -11.2125 2.00000 101 -11.1692 2.00000 102 -11.0707 2.00000 103 -11.0443 2.00000 104 -10.9938 2.00000 105 -10.9824 2.00000 106 -10.8982 2.00000 107 -10.8333 2.00000 108 -10.6924 2.00000 109 -10.6559 2.00000 110 -10.5722 2.00000 111 -10.5503 2.00000 112 -10.5335 2.00000 113 -10.4238 2.00000 114 -10.3812 2.00000 115 -10.3429 2.00000 116 -10.2703 2.00000 117 -10.2671 2.00000 118 -10.2064 2.00000 119 -10.1853 2.00000 120 -10.1110 2.00000 121 -10.0556 2.00000 122 -10.0068 2.00000 123 -9.9194 2.00000 124 -9.8008 2.00000 125 -9.7121 2.00000 126 -9.5753 2.00000 127 -9.4736 2.00000 128 -9.4174 2.00000 129 -9.3281 2.00000 130 -9.2182 2.00000 131 -9.1730 2.00000 132 -9.1158 2.00000 133 -9.0987 2.00000 134 -9.0429 2.00000 135 -8.9533 2.00000 136 -8.8608 2.00000 137 -8.8169 2.00000 138 -8.7989 2.00000 139 -8.7873 2.00000 140 -8.7100 2.00000 141 -8.7010 2.00000 142 -8.4659 2.00000 143 -8.3994 2.00000 144 -8.3533 2.00000 145 -8.2839 2.00000 146 -8.1437 2.00000 147 -8.1091 2.00000 148 -8.0829 2.00000 149 -8.0126 2.00000 150 -7.9029 2.00000 151 -7.8668 2.00000 152 -7.8484 2.00000 153 -7.8000 2.00000 154 -7.7814 2.00000 155 -7.7122 2.00000 156 -7.6748 2.00000 157 -7.6274 2.00000 158 -7.5753 2.00000 159 -7.5309 2.00000 160 -7.4264 2.00000 161 -7.3937 2.00000 162 -7.3448 2.00000 163 -7.2984 2.00000 164 -7.2155 2.00000 165 -7.1948 2.00000 166 -7.1582 2.00000 167 -7.1443 2.00000 168 -7.1208 2.00000 169 -7.1181 2.00000 170 -7.1016 2.00000 171 -7.0548 2.00000 172 -7.0323 2.00000 173 -7.0204 2.00000 174 -7.0052 2.00000 175 -6.9657 2.00000 176 -6.9356 2.00000 177 -6.9143 2.00000 178 -6.8914 2.00000 179 -6.8559 2.00000 180 -6.8235 2.00000 181 -6.8155 2.00000 182 -6.7990 2.00000 183 -6.7490 2.00000 184 -6.7422 2.00000 185 -6.6905 2.00000 186 -6.6844 2.00000 187 -6.6632 2.00000 188 -6.6344 2.00000 189 -6.5882 2.00000 190 -6.5700 2.00000 191 -6.5221 2.00000 192 -6.4811 2.00000 193 -6.4610 2.00000 194 -6.4390 2.00000 195 -6.3989 2.00000 196 -6.3850 2.00000 197 -6.3792 2.00000 198 -6.3590 2.00000 199 -6.3381 2.00000 200 -6.2968 2.00000 201 -6.2714 2.00000 202 -6.2256 2.00000 203 -6.1955 2.00000 204 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is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3804.46352 176.15948 -2942.36921 -164.03848 2241.08110 1151.50529 Hartree 6032.10254 9718.86666 6537.49546 -296.23726 1143.02372 228.86499 E(xc) -2772.61891 -2774.19512 -2771.99539 1.02610 5.74939 4.94447 Local -10862.20733-18615.34012-12281.33388 487.70078 -3313.91192 -1299.37104 n-local -1259.61566 -1258.59344 -1257.93717 -8.24126 0.19386 -5.23370 augment 137.11445 139.37690 140.79285 -0.36767 2.30839 0.19273 Kinetic 11613.29476 11701.24260 11660.41050 -17.65977 -79.75973 -76.46071 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.5792921 -16.6686633 -19.1224484 2.1824542 -1.3151999 4.4420208 in kB -13.4214880 -10.8710379 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.6192241E-04 (-0.1428712E-01) number of electron 692.0000095 magnetization augmentation part 29.5056853 magnetization free energy = -0.142864692360E+04 energy without entropy= -0.142869524031E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 2) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) :-0.2275876E-03 (-0.2990441E-03) number of electron 692.0000095 magnetization augmentation part 29.5059084 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0042 1.0042 free energy = -0.142864715119E+04 energy without entropy= -0.142869546342E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 3) --------------------------------------- eigenvalue-minimisations : 1076 total energy-change (2. order) : 0.1630763E-04 (-0.8683765E-05) number of electron 692.0000095 magnetization augmentation part 29.5058509 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5052 0.9814 2.0290 free energy = -0.142864713488E+04 energy without entropy= -0.142869541875E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 4) --------------------------------------- eigenvalue-minimisations : 868 total energy-change (2. order) : 0.4312096E-06 (-0.3774788E-05) number of electron 692.0000095 magnetization augmentation part 29.5058509 magnetization free energy = -0.142864713445E+04 energy without entropy= -0.142869534007E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1554 2 -55.2480 3 -55.2652 4 -57.1724 5 -55.1114 6 -55.3148 7 -55.3317 8 -55.2166 9 -57.2572 10 -57.2754 11 -55.3674 12 -54.4523 13 -54.3317 14 -55.8805 15 -54.3848 16 -54.5013 17 -55.6867 18 -54.2665 19 -54.3673 20 -55.4110 21 -54.4205 22 -54.2606 23 -57.4327 24 -55.5424 25 -55.5370 26 -57.4741 27 -55.4391 28 -55.5463 29 -55.5152 30 -55.3617 31 -57.4145 32 -57.4533 33 -55.3264 34 -54.1358 35 -54.0843 36 -55.4451 37 -53.8952 38 -54.1549 39 -55.5864 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-------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011 13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015 -0.001 -0.001 -4.305 0.005 -0.003 8.424 -0.008 0.004 -0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004 -0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398 0.004 0.006 8.424 -0.008 0.004 -18.616 0.013 -0.004 0.007 0.009 -0.008 8.402 -0.004 0.013 -18.583 0.011 0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.575 total augmentation occupancy for first ion, spin component: 1 9.122 -4.356 -0.455 -0.034 -0.309 -0.106 -0.004 -0.069 -4.356 2.231 0.288 0.054 0.237 0.067 0.003 0.045 -0.455 0.288 1.889 -0.198 0.245 0.204 -0.039 0.035 -0.034 0.054 -0.198 1.400 0.210 -0.039 0.119 0.027 -0.309 0.237 0.245 0.210 1.521 0.034 0.028 0.130 -0.106 0.067 0.204 -0.039 0.034 0.026 -0.006 0.006 -0.004 0.003 -0.039 0.119 0.028 -0.006 0.011 0.003 -0.069 0.045 0.035 0.027 0.130 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3805.82402 176.26649 -2940.72877 -163.55342 2241.07449 1152.34557 Hartree 6031.50234 9718.93425 6538.45511 -295.95491 1142.90859 229.30949 E(xc) -2772.61658 -2774.18998 -2771.98612 1.02720 5.74977 4.94579 Local -10860.38996-18615.47355-12283.87237 486.95222 -3313.75207 -1300.59142 n-local -1259.60720 -1258.57937 -1257.93310 -8.23873 0.19447 -5.24242 augment 137.11595 139.37421 140.78909 -0.36852 2.30836 0.19077 Kinetic 11613.35399 11701.19089 11660.31471 -17.69120 -79.77282 -76.49819 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.6510953 -16.6626730 -19.1470699 2.1726515 -1.2892069 4.4595918 in kB -13.4683169 -10.8671311 -12.4874154 1.4169688 -0.8408003 2.9084751 external PRESSURE = -12.2742878 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- 12.62397 6.00455 11.88767 0.016545 0.002625 0.000110 0.31211 6.71304 12.48959 -0.010824 0.012797 -0.013147 0.39624 7.98434 11.90283 -0.009197 -0.001908 -0.001829 12.78731 8.09083 10.87019 -0.002848 -0.002307 -0.014389 1.31593 8.93393 12.33287 -0.001906 0.008382 -0.008448 2.12538 8.52921 13.38756 -0.001744 -0.009745 -0.003158 2.05130 7.25100 0.48904 0.001837 -0.001123 0.012687 1.14968 6.29112 0.04625 -0.013678 -0.014769 -0.009494 2.89362 7.23411 1.71213 0.002504 -0.004104 -0.007455 3.01412 9.36858 0.75461 -0.002407 0.015915 -0.011816 3.65520 9.14223 3.12502 -0.013793 -0.005593 0.012799 4.59537 10.16135 3.26053 0.003806 0.004316 0.001449 4.68686 10.87789 4.45533 0.016803 0.017983 -0.011273 3.83183 10.55363 5.50626 0.013542 0.024403 0.028820 2.89469 9.52111 5.37752 -0.024530 -0.005794 0.037938 2.80623 8.81587 4.19165 0.001528 0.011731 0.013022 4.48341 12.35739 7.02488 0.010557 -0.006321 -0.001127 5.87208 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12.20654 -0.008174 -0.011242 -0.001647 10.55974 1.49974 12.60274 -0.005070 0.010882 0.012876 10.19294 1.94867 0.40023 -0.002500 -0.000886 0.006929 11.16369 2.41409 1.28902 0.007440 -0.000098 0.001778 12.51007 2.37440 0.91798 -0.000576 -0.005244 -0.002415 12.88412 1.90180 13.13353 -0.001310 0.004891 0.002411 9.76876 3.41354 3.04976 -0.012778 -0.000009 0.001700 8.81831 4.06135 2.25280 -0.003917 0.009126 -0.002905 7.75520 4.74546 2.85056 -0.007882 -0.005831 0.008354 7.62917 4.78519 4.23825 0.011323 0.008366 -0.016300 8.57573 4.12064 5.03143 -0.010135 -0.004745 0.005851 9.63293 3.43438 4.44638 -0.004975 0.010100 -0.003150 5.39470 5.41188 5.40832 0.004426 -0.003768 -0.015380 5.11828 6.55406 6.35451 -0.004019 0.011292 0.010734 6.22818 7.40833 6.34530 -0.004463 -0.024919 -0.023812 7.17678 6.91527 5.32345 0.003047 -0.013128 -0.016830 6.37096 8.49359 7.20576 -0.012402 0.004462 0.010561 5.29864 8.70598 8.06038 0.012213 -0.008396 0.000640 4.14589 7.91877 8.02383 0.002637 0.016451 0.007195 4.02368 6.81035 7.18205 -0.007000 -0.005349 -0.007021 3.14285 8.54711 8.93188 -0.008879 -0.005613 0.006767 5.09919 9.81156 9.02707 0.002155 -0.002796 -0.003912 3.03884 10.84242 9.99903 -0.030062 0.012547 -0.001378 1.67397 10.99966 9.73024 0.007550 0.007881 0.009005 1.00938 12.17264 10.08143 -0.011580 -0.006317 -0.006534 1.71597 13.25197 10.62025 0.012317 0.001266 0.006185 3.04643 13.05189 11.00416 -0.003904 -0.016720 -0.001824 3.70018 11.85225 10.72060 0.007156 -0.006952 0.000542 1.50948 3.63299 10.02044 -0.046556 -0.013365 -0.056096 0.10214 3.07361 10.19136 0.011139 -0.011296 -0.002496 12.57169 3.60972 9.21331 -0.001216 0.006101 -0.012512 12.96314 4.32483 8.13252 0.000850 0.008777 -0.002690 0.90009 4.54154 7.84150 0.011529 -0.014667 0.004816 1.86372 4.18225 8.72025 -0.010650 0.003381 -0.011908 11.08017 5.90145 7.93676 0.005346 -0.012611 0.000436 10.87250 7.03054 7.02445 -0.002109 0.000450 -0.001600 11.51266 6.74573 5.80928 -0.007071 0.015438 -0.012214 12.29314 5.49594 5.98878 -0.006142 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8.46295 11.33782 0.009642 -0.003464 0.001033 10.91472 2.79602 2.60005 -0.005332 -0.002811 -0.013631 11.94015 11.34568 5.04644 0.004524 0.018130 -0.004862 1.50687 1.25633 4.57086 0.001245 -0.000620 0.003098 10.34283 13.37898 10.30605 0.028738 0.014221 -0.005750 2.29128 3.68279 10.97533 0.040616 0.005395 0.047176 1.22041 1.00517 10.83033 -0.014877 -0.026656 -0.015385 4.69431 4.46460 5.11716 0.009689 0.013296 0.003371 8.17804 7.46988 4.89076 -0.018616 -0.007367 0.009346 2.00498 8.14616 9.14932 0.021461 0.001785 -0.007130 5.90998 10.65595 9.36040 -0.010305 -0.009558 -0.002489 6.24875 1.44792 3.14850 -0.002092 -0.006964 -0.025458 10.53194 5.69340 9.01801 -0.004528 0.006362 0.003084 13.03417 4.92914 5.20540 0.003224 -0.004978 -0.009462 8.77685 10.91787 6.95220 0.013143 -0.019423 -0.013236 10.24103 9.73149 2.73052 0.003141 -0.004403 0.000798 1.35721 9.93832 11.91593 -0.001539 -0.010772 0.000788 1.05558 5.30793 0.50825 0.002883 0.002301 0.007107 5.23196 10.42197 2.41801 0.009025 0.009171 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-0.000464 0.001739 -0.001419 9.79264 1.12793 11.92587 -0.000232 -0.001400 -0.003901 9.14415 1.91273 0.69494 0.006895 -0.001383 -0.010196 13.26887 2.69040 1.63600 -0.007112 -0.000868 -0.003875 0.47175 1.85877 12.88080 0.006102 0.000333 0.002906 8.94401 4.09927 1.17387 -0.002230 0.000409 0.004181 7.03654 5.28248 2.22927 0.005546 -0.003376 0.001011 8.48974 4.16500 6.11970 -0.000115 0.001032 -0.003925 10.38394 2.92793 5.05458 -0.000727 0.001679 0.003560 7.24398 9.14530 7.21294 0.008806 0.006079 0.001381 3.12812 6.19269 7.16744 0.004332 -0.002190 -0.004973 1.09564 10.19820 9.27668 0.002515 0.010210 0.003144 13.41059 12.20047 9.92157 0.002320 -0.007680 0.000793 3.57803 0.31559 11.51717 0.006472 -0.000144 0.002870 4.74063 11.72981 11.01027 -0.013122 0.009884 -0.001344 13.25592 3.37961 11.20382 -0.002728 -0.001196 0.008240 11.51565 3.44930 9.42574 -0.003553 -0.002409 0.008182 1.16704 5.02316 6.90034 -0.001981 -0.004764 0.001272 2.91643 4.38859 8.53001 -0.000977 -0.002355 -0.006509 11.81726 7.32719 3.72574 0.000579 -0.008753 0.001287 9.74220 8.45847 8.23131 -0.004442 -0.001648 0.007836 7.79736 10.69351 2.46735 -0.006927 0.016675 -0.000423 6.39242 12.60334 1.73878 -0.001584 -0.000272 -0.003292 7.89281 1.41975 5.01333 0.002325 0.015151 0.009750 9.30521 13.03877 5.75097 -0.012635 0.004684 -0.011285 4.06081 2.72644 3.06906 0.010908 -0.003898 -0.010694 2.85792 3.47223 1.01033 -0.004302 0.000930 0.005212 5.84503 1.52116 12.05381 -0.008272 -0.003696 0.008203 7.06624 0.84367 0.60792 -0.015552 0.006553 0.004494 11.30028 6.63111 10.35578 0.003026 0.001346 0.000252 3.73599 2.87054 12.23352 0.001343 -0.003034 0.008290 ----------------------------------------------------------------------------------- total drift: -0.023443 -0.023648 0.053143 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6471344508 eV energy without entropy= -1428.6953400687 energy(sigma->0) = -1428.66320299 d Force = 0.1298761E-03[-0.692E-04, 0.329E-03] d Energy = 0.1533085E-03-0.234E-04 d Force =-0.3869480E+00[-0.387E+00,-0.387E+00] d Ewald =-0.3869483E+00 0.281E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.3194056E-03 (-0.1032822E-01) number of electron 692.0000094 magnetization augmentation part 29.5063248 magnetization free energy = -0.142864745429E+04 energy without entropy= -0.142869567045E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 2) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) :-0.1737969E-03 (-0.2215040E-03) number of electron 692.0000093 magnetization augmentation part 29.5064412 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9567 0.9567 free energy = -0.142864762808E+04 energy without entropy= -0.142869580669E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 3) --------------------------------------- eigenvalue-minimisations : 1052 total energy-change (2. order) : 0.1217628E-04 (-0.6478075E-05) number of electron 692.0000093 magnetization augmentation part 29.5064500 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4445 0.9706 1.9183 free energy = -0.142864761591E+04 energy without entropy= -0.142869580030E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 4) --------------------------------------- eigenvalue-minimisations : 780 total energy-change (2. order) : 0.1059198E-05 (-0.2929808E-05) number of electron 692.0000093 magnetization augmentation part 29.5064500 magnetization free energy = -0.142864761485E+04 energy without entropy= -0.142869572242E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1558 2 -55.2485 3 -55.2652 4 -57.1718 5 -55.1119 6 -55.3154 7 -55.3321 8 -55.2173 9 -57.2569 10 -57.2760 11 -55.3679 12 -54.4529 13 -54.3321 14 -55.8815 15 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11.57079 -0.008362 -0.004587 0.006467 9.27899 8.60597 12.52823 0.017651 -0.002175 -0.001196 10.26830 8.55720 0.04611 -0.001770 0.020434 0.007591 11.25510 9.53368 0.08291 0.008743 -0.006665 -0.006823 11.23677 10.57991 12.63463 -0.000274 0.021522 0.000332 10.21575 10.67301 11.68944 0.002269 -0.010699 -0.012585 9.23969 9.68381 11.62873 -0.005833 -0.000514 0.005476 12.58387 12.02654 0.41879 0.001537 0.006890 0.014636 0.45174 12.15167 0.79925 0.011444 0.006920 -0.007707 0.76772 12.55116 2.10357 0.001754 -0.006282 -0.001466 13.20590 12.85695 2.99110 -0.002136 0.005744 -0.005805 11.87292 12.83844 2.55728 -0.000920 -0.007166 -0.008582 11.55663 12.40901 1.28428 0.001344 0.004859 -0.004227 12.54893 12.38014 5.28474 0.015456 -0.004045 0.006566 12.60241 13.09820 6.56333 0.004452 0.005282 -0.003871 0.18714 0.47862 6.49674 0.000614 0.005480 0.007740 0.67304 0.52535 5.07374 -0.005412 -0.005021 -0.009680 0.60576 1.17264 7.62916 0.000717 -0.011427 0.007331 13.30572 0.97156 8.77817 0.000949 -0.003647 -0.015335 12.14187 0.20750 8.75492 -0.002378 0.011205 0.018214 11.77775 12.96030 7.66787 -0.009094 -0.006791 -0.002865 11.44751 0.31325 10.05073 0.005917 0.009394 0.004385 0.03871 1.49800 10.19155 -0.004407 0.002611 0.002281 11.90996 1.48574 12.20630 -0.004522 -0.008373 0.001963 10.55936 1.49994 12.60263 -0.005724 0.008502 0.008460 10.19265 1.94881 0.40017 -0.003078 -0.001619 0.003394 11.16343 2.41418 1.28890 0.005504 -0.002611 -0.002984 12.50972 2.37430 0.91784 0.005218 -0.003604 -0.002771 12.88375 1.90177 13.13336 0.000885 0.003663 0.000615 9.76852 3.41349 3.04953 -0.019547 0.006392 0.002687 8.81792 4.06154 2.25260 0.001242 0.004510 -0.001544 7.75478 4.74552 2.85050 -0.001528 -0.007524 0.001455 7.62893 4.78537 4.23803 0.008474 0.004184 -0.010769 8.57526 4.12083 5.03128 -0.000666 -0.009466 0.001542 9.63263 3.43459 4.44625 -0.001383 0.006196 -0.004438 5.39439 5.41193 5.40810 0.010321 -0.000351 -0.014812 5.11797 6.55396 6.35431 -0.005045 0.014627 0.011116 6.22779 7.40820 6.34512 0.001386 -0.019423 -0.022177 7.17668 6.91513 5.32324 -0.009896 -0.015057 -0.007300 6.37062 8.49359 7.20574 -0.011294 -0.005102 0.002150 5.29839 8.70585 8.06030 0.006765 -0.008029 0.001840 4.14552 7.91874 8.02374 0.005080 0.009830 0.001454 4.02333 6.81034 7.18179 -0.006311 -0.002687 -0.003664 3.14244 8.54688 8.93185 0.011522 -0.000811 -0.000359 5.09883 9.81143 9.02681 -0.002017 -0.006059 -0.001910 3.03844 10.84223 9.99886 -0.024343 0.014911 0.001779 1.67360 10.99964 9.73023 0.004554 -0.002477 0.003582 1.00886 12.17243 10.08131 0.001717 -0.003524 -0.002040 1.71576 13.25153 10.62019 0.002904 0.011310 0.005697 3.04618 13.05166 11.00408 -0.002691 -0.016226 -0.000841 3.69993 11.85205 10.72049 0.000443 -0.009703 -0.003191 1.50956 3.63248 10.01964 -0.011272 -0.011720 -0.013878 0.10250 3.07347 10.19134 0.005286 -0.006741 -0.006360 12.57192 3.60980 9.21332 -0.007260 0.003379 -0.007682 12.96330 4.32477 8.13239 -0.002098 0.003101 0.000417 0.90004 4.54109 7.84111 0.010039 -0.010585 -0.001834 1.86367 4.18180 8.71962 0.002797 0.000442 -0.006660 11.08029 5.90103 7.93684 0.000064 -0.003246 -0.000545 10.87247 7.03034 7.02447 0.000856 -0.005638 0.000591 11.51259 6.74557 5.80924 -0.008125 0.011263 -0.005642 12.29294 5.49561 5.98900 0.001854 -0.004320 -0.001716 11.38689 7.57446 4.69676 -0.003733 -0.000212 -0.005657 10.63076 8.72185 4.91476 0.001087 -0.007744 0.014556 10.11022 9.05165 6.16824 -0.007503 0.007790 -0.001431 10.19043 8.21355 7.26837 0.005913 -0.001709 -0.009320 9.33214 10.30020 6.04655 0.004778 -0.004407 -0.004400 10.09800 9.70816 3.93832 -0.003457 0.001213 0.002593 8.61992 11.73967 4.16528 -0.014251 -0.006671 -0.010515 7.82693 11.63390 3.01830 0.008624 0.003447 0.009566 7.04633 12.71335 2.60262 -0.003812 0.010176 0.006072 7.06049 0.36464 3.34641 0.013498 -0.004682 -0.001718 7.89807 0.48216 4.46204 -0.014047 -0.004644 -0.008907 8.67669 12.95076 4.86709 0.007797 0.006669 0.003472 5.60899 1.72867 1.95269 0.008773 -0.008387 0.009511 4.42909 2.46782 2.07491 -0.011144 0.020398 0.024015 3.76950 2.87924 0.91953 0.010253 -0.008162 -0.003688 4.26798 2.54691 13.12660 -0.013562 0.005219 0.000313 5.44448 1.80430 13.02805 0.000293 -0.006237 0.017122 6.13406 1.40055 0.70075 0.020261 -0.003994 -0.015266 12.08196 6.89028 10.96714 0.001832 -0.017053 0.014083 3.39187 8.55477 1.85739 0.014474 0.004918 0.012157 6.19335 2.16581 8.85622 -0.001320 -0.004154 -0.007008 8.42091 7.48429 12.33559 0.015266 0.013010 -0.007761 13.38384 13.07363 4.38909 -0.003571 -0.002253 0.002512 12.26945 1.06662 10.89047 -0.009834 -0.001584 0.000884 6.70737 5.66386 4.90102 0.001872 0.001826 -0.000867 3.74215 9.71795 9.46332 -0.011522 0.007431 0.016717 12.04178 5.06267 7.33621 0.010486 -0.006295 0.004860 9.30617 10.61564 4.68433 0.003204 0.004241 0.001858 3.80410 11.18135 6.72777 -0.002491 -0.000762 -0.019116 12.20917 4.87833 12.13225 -0.001460 0.005414 0.004689 12.53866 8.99288 10.08352 0.001066 -0.004322 0.004625 3.08876 6.31295 2.49057 0.003287 0.004574 -0.000171 3.31917 10.54126 0.60410 0.008660 0.002309 0.002949 12.26223 11.52898 12.63331 -0.009217 -0.017901 0.005859 7.75033 1.06480 10.22899 -0.001746 0.003324 0.007225 4.82368 3.84176 7.96705 0.008032 0.006861 0.009364 9.77010 5.79114 13.27707 -0.012771 0.001896 -0.013035 6.52388 8.46334 11.33752 0.009719 -0.005851 0.001084 10.91445 2.79605 2.59965 -0.006893 0.000065 -0.003623 11.94007 11.34567 5.04633 -0.001515 0.006652 -0.005939 1.50685 1.25609 4.57083 0.000762 -0.001060 0.003574 10.34261 13.37932 10.30573 0.011650 0.007743 -0.001193 2.29216 3.68219 10.97494 0.007530 0.002327 0.002484 1.21988 1.00482 10.83033 -0.007198 -0.029451 -0.012453 4.69417 4.46473 5.11690 0.001230 0.003891 0.000376 8.17795 7.46977 4.89098 -0.011015 -0.004842 0.004721 2.00489 8.14592 9.14916 -0.001071 -0.005474 -0.002037 5.90946 10.65582 9.36019 -0.005745 -0.004194 -0.001298 6.24935 1.44819 3.14828 0.002715 -0.007071 -0.018159 10.53203 5.69329 9.01817 -0.001150 0.003997 0.000034 13.03388 4.92875 5.20527 -0.003957 -0.000574 -0.000784 8.77704 10.91753 6.95235 0.001215 -0.004799 0.002310 10.24093 9.73138 2.73068 0.003942 -0.005647 0.000682 1.35729 9.93794 11.91579 -0.000573 -0.009669 0.001074 1.05562 5.30799 0.50913 0.001869 0.002706 0.005445 5.23222 10.42231 2.41827 0.007285 0.008061 -0.001745 5.40262 11.69344 4.54751 -0.004148 -0.007094 0.001272 2.21630 9.31258 6.20618 0.003452 0.003111 -0.010710 2.05930 8.03098 4.08071 -0.008021 -0.004091 -0.001333 6.51732 11.65008 6.72505 -0.007703 0.012221 0.003552 7.53336 0.10602 7.74296 0.002980 -0.011207 -0.002145 3.61943 1.74447 8.50537 -0.001042 0.000804 0.002513 2.59580 13.23490 7.49251 0.005358 0.014770 0.001695 5.40468 6.22463 9.65173 0.000739 0.011675 -0.004949 8.92788 3.32985 11.89049 0.003252 -0.005839 0.003697 10.28116 7.75397 0.77519 0.000049 0.008208 -0.003817 12.01917 9.49766 0.85792 -0.003238 -0.001526 0.001830 10.17971 11.51670 11.00303 0.005727 -0.000308 -0.004751 8.44841 9.76318 10.88410 0.009399 0.002917 -0.000494 1.25023 11.88735 0.10577 -0.002413 -0.000058 0.004957 1.80884 12.58010 2.42695 -0.002260 -0.000597 -0.004206 11.07465 13.13542 3.23757 0.006963 -0.003607 -0.009693 10.51778 12.34326 0.96338 0.007275 0.003015 -0.001214 1.47186 1.83248 7.59758 -0.006583 -0.005289 -0.000132 10.91561 12.29157 7.70100 0.000325 0.002205 -0.001557 9.79224 1.12823 11.92557 0.000993 -0.000293 -0.001027 9.14385 1.91289 0.69476 0.006494 -0.001156 -0.009307 13.26866 2.69029 1.63583 -0.008933 -0.001641 -0.005032 0.47148 1.85868 12.88060 0.002442 0.000411 0.003997 8.94369 4.09936 1.17358 -0.003421 0.001019 0.007220 7.03632 5.28257 2.22922 0.002146 -0.001450 -0.000956 8.48959 4.16510 6.11952 -0.001907 0.001918 -0.002272 10.38384 2.92798 5.05443 -0.005454 0.005007 0.001131 7.24371 9.14511 7.21279 0.009611 0.007380 0.001981 3.12776 6.19274 7.16722 0.003460 -0.002828 -0.005254 1.09527 10.19805 9.27670 0.003677 0.011851 0.003970 13.41033 12.20033 9.92161 -0.006521 -0.007368 -0.000618 3.57782 0.31532 11.51717 0.005305 -0.000353 0.002184 4.74021 11.72963 11.01006 -0.007178 0.008875 0.000424 13.25644 3.37967 11.20385 -0.001524 -0.001897 0.007066 11.51571 3.44951 9.42618 0.003729 -0.001214 0.005874 1.16692 5.02265 6.89994 -0.001787 -0.004464 0.000115 2.91659 4.38795 8.52919 -0.007108 -0.003671 -0.005325 11.81708 7.32703 3.72579 0.000629 -0.008892 -0.000295 9.74229 8.45818 8.23141 -0.005685 -0.000853 0.010786 7.79733 10.69360 2.46753 -0.005940 0.017180 0.000951 6.39276 12.60361 1.73894 -0.004502 -0.002152 -0.008066 7.89338 1.41996 5.01360 0.001956 0.005771 0.004257 9.30528 13.03857 5.75111 -0.005134 0.005272 -0.001580 4.06160 2.72701 3.06947 0.012180 -0.004478 -0.011385 2.85807 3.47248 1.01102 0.001024 -0.002744 0.005111 5.84423 1.52077 12.05390 -0.007729 -0.004426 0.008799 7.06607 0.84353 0.60765 -0.015853 0.007029 0.005452 11.30069 6.63048 10.35593 0.004381 0.002516 0.001188 3.73529 2.87010 12.23404 0.001849 -0.003566 0.008917 ----------------------------------------------------------------------------------- total drift: -0.023914 -0.018153 0.047527 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6476148491 eV energy without entropy= -1428.6957224225 energy(sigma->0) = -1428.66365071 d Force = 0.4456756E-03[ 0.336E-03, 0.556E-03] d Energy = 0.4803983E-03-0.347E-04 d Force =-0.9635386E+00[-0.963E+00,-0.964E+00] d Ewald =-0.9635383E+00-0.257E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000480 1 .order -0.000446 -0.000556 -0.000336 (g-gl).g = 0.319E-02 g.g = 0.310E-02 gl.gl = 0.456E-02 g(Force) = 0.310E-02 g(Stress)= 0.000E+00 ortho =-0.403E-03 gamma = 0.69929 trial = 0.19704 opt step = 0.49736 (harmonic = 0.49736) maximal distance =0.00238983 next E = -1428.647836 (d E = -0.00070) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.8854621E-04 (-0.2392879E-01) number of electron 692.0000092 magnetization augmentation part 29.5071813 magnetization free energy = -0.142864752736E+04 energy without entropy= -0.142869566008E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 2) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) :-0.3978958E-03 (-0.5110116E-03) number of electron 692.0000092 magnetization augmentation part 29.5073453 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9615 0.9615 free energy = -0.142864792526E+04 energy without entropy= -0.142869601193E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 3) --------------------------------------- eigenvalue-minimisations : 1068 total energy-change (2. order) : 0.2819125E-04 (-0.1511475E-04) number of electron 692.0000092 magnetization augmentation part 29.5073645 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4499 0.9779 1.9219 free energy = -0.142864789707E+04 energy without entropy= -0.142869600031E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 4) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) : 0.2382512E-05 (-0.6918629E-05) number of electron 692.0000092 magnetization augmentation part 29.5073645 magnetization free energy = -0.142864789468E+04 energy without entropy= -0.142869590015E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2489 3 -55.2650 4 -57.1711 5 -55.1123 6 -55.3159 7 -55.3324 8 -55.2176 9 -57.2561 10 -57.2765 11 -55.3678 12 -54.4532 13 -54.3321 14 -55.8824 15 -54.3852 16 -54.5019 17 -55.6884 18 -54.2681 19 -54.3689 20 -55.4120 21 -54.4214 22 -54.2618 23 -57.4346 24 -55.5412 25 -55.5356 26 -57.4745 27 -55.4379 28 -55.5453 29 -55.5142 30 -55.3601 31 -57.4123 32 -57.4535 33 -55.3269 34 -54.1358 35 -54.0840 36 -55.4460 37 -53.8964 38 -54.1558 39 -55.5857 40 -54.1526 41 -54.3205 42 -55.2686 43 -54.2827 44 -54.1423 45 -57.3199 46 -55.3485 47 -55.4284 48 -57.3120 49 -55.2982 50 -55.4988 51 -55.2712 52 -55.2171 53 -56.9568 54 -57.5099 55 -55.3822 56 -54.2145 57 -54.3032 58 -55.7125 59 -54.1871 60 -54.2834 61 -55.9908 62 -54.3998 63 -54.5705 64 -55.4132 65 -54.6734 66 -54.5170 67 -57.2312 68 -55.4055 69 -55.4007 70 -57.2894 71 -55.2405 72 -55.3431 73 -55.3945 74 -55.3254 75 -57.3338 76 -57.1769 77 -55.3235 78 -54.1874 79 -54.2395 80 -55.7611 81 -54.1503 82 -54.1997 83 -56.4673 84 -55.0568 85 -55.0477 86 -56.0633 87 -55.1978 88 -54.6375 89 -57.8876 90 -55.6140 91 -55.6186 92 -57.7307 93 -55.4247 94 -55.4526 95 -55.4348 96 -55.4130 97 -57.3603 98 -57.3035 99 -55.4507 100 -54.5526 101 -54.4370 102 -55.8755 103 -54.3245 104 -54.5297 105 -55.4679 106 -53.7976 107 -53.8601 108 -53.6543 109 -53.9850 110 -54.0567 111 -70.2753 112 -70.6343 113 -70.9172 114 -70.8808 115 -70.6969 116 -70.5740 117 -70.6021 118 -70.7023 119 -71.2030 120 -70.8036 121 -77.2699 122 -75.8458 123 -75.8172 124 -75.9575 125 -76.0144 126 -76.8716 127 -76.1087 128 -76.1968 129 -76.1494 130 -76.1573 131 -77.3106 132 -76.0996 133 -75.9481 134 -75.5409 135 -75.7603 136 -77.1915 137 -75.8623 138 -76.0254 139 -76.0198 140 -75.8870 141 -77.1367 142 -76.7067 143 -76.4525 144 -76.0782 145 -75.9931 146 -37.9663 147 -38.1258 148 -37.6393 149 -37.6402 150 -37.7684 151 -37.7830 152 -37.4737 153 -37.5209 154 -37.7579 155 -37.6584 156 -38.4145 157 -38.2260 158 -37.2889 159 -37.4163 160 -36.9746 161 -37.2934 162 -37.3385 163 -37.4312 164 -37.5833 165 -37.4487 166 -38.2992 167 -38.1362 168 -37.2437 169 -37.7217 170 -37.4123 171 -37.4416 172 -37.6316 173 -37.7312 174 -38.0341 175 -37.8632 176 -38.1847 177 -38.2722 178 -37.2748 179 -37.6960 180 -37.3840 181 -37.2110 182 -37.8954 183 -38.1188 184 -38.1969 185 -37.7476 186 -38.3383 187 -38.3739 188 -37.7087 189 -37.7555 190 -37.6051 191 -37.8280 192 -36.8868 193 -37.0522 194 -37.3348 195 -37.5753 196 -39.8461 197 -36.8061 E-fermi : -0.3997 XC(G=0): -7.3468 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9963 2.00000 2 -22.6637 2.00000 3 -22.6610 2.00000 4 -22.6320 2.00000 5 -22.6214 2.00000 6 -22.5756 2.00000 7 -22.5537 2.00000 8 -22.5408 2.00000 9 -22.4695 2.00000 10 -22.4487 2.00000 11 -22.4113 2.00000 12 -22.4001 2.00000 13 -22.3568 2.00000 14 -22.2929 2.00000 15 -22.2257 2.00000 16 -22.1087 2.00000 17 -22.0848 2.00000 18 -21.9866 2.00000 19 -21.9360 2.00000 20 -21.9070 2.00000 21 -21.8879 2.00000 22 -21.8684 2.00000 23 -21.8010 2.00000 24 -21.7412 2.00000 25 -21.4862 2.00000 26 -20.2845 2.00000 27 -19.9604 2.00000 28 -19.8921 2.00000 29 -19.8778 2.00000 30 -19.7752 2.00000 31 -19.7457 2.00000 32 -19.7334 2.00000 33 -19.6935 2.00000 34 -19.6522 2.00000 35 -19.3858 2.00000 36 -18.1678 2.00000 37 -18.1072 2.00000 38 -17.9787 2.00000 39 -17.9324 2.00000 40 -17.7626 2.00000 41 -17.2864 2.00000 42 -17.1328 2.00000 43 -17.1170 2.00000 44 -16.9766 2.00000 45 -16.9086 2.00000 46 -16.8509 2.00000 47 -16.7652 2.00000 48 -16.6890 2.00000 49 -16.5930 2.00000 50 -16.4032 2.00000 51 -16.0230 2.00000 52 -15.9576 2.00000 53 -15.8612 2.00000 54 -15.7556 2.00000 55 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because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3806.83563 175.83008 -2936.84918 -162.25930 2240.86719 1153.14848 Hartree 6030.88999 9719.23933 6541.03472 -295.50587 1142.71842 229.98228 E(xc) -2772.64736 -2774.22206 -2772.00546 1.03050 5.74981 4.94704 Local -10858.73217-18615.41589-12290.18794 485.35375 -3313.33587 -1302.11646 n-local -1259.64494 -1258.64843 -1257.97773 -8.25381 0.19504 -5.22826 augment 137.12088 139.37836 140.79209 -0.37078 2.30619 0.18832 Kinetic 11613.54310 11701.50022 11660.29508 -17.77974 -79.75827 -76.53033 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.4917562 -16.5240065 -19.0840328 2.2147637 -1.2574869 4.3910753 in kB -13.3643984 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0.006412 0.006269 0.013323 4.06281 2.72789 3.07010 0.013900 -0.005266 -0.012355 2.85829 3.47286 1.01208 0.009129 -0.008346 0.004777 5.84301 1.52019 12.05403 -0.006827 -0.005403 0.009620 7.06580 0.84331 0.60724 -0.016390 0.007881 0.006751 11.30130 6.62952 10.35615 0.006429 0.004495 0.002676 3.73421 2.86943 12.23484 0.002652 -0.004220 0.009742 ----------------------------------------------------------------------------------- total drift: -0.017551 -0.020273 0.052912 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6478946841 eV energy without entropy= -1428.6959001461 energy(sigma->0) = -1428.66389650 d Force = 0.2229135E-03[-0.656E-04, 0.511E-03] d Energy = 0.2798350E-03-0.569E-04 d Force =-0.1468003E+01[-0.147E+01,-0.147E+01] d Ewald =-0.1468004E+01 0.175E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.3425326E-03 (-0.1224934E-01) number of electron 692.0000091 magnetization augmentation part 29.5080073 magnetization free energy = -0.142864823960E+04 energy without entropy= -0.142869627933E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 2) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) :-0.2011919E-03 (-0.2559277E-03) number of electron 692.0000091 magnetization augmentation part 29.5078076 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9864 0.9864 free energy = -0.142864844079E+04 energy without entropy= -0.142869646535E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 3) --------------------------------------- eigenvalue-minimisations : 1052 total energy-change (2. order) : 0.1418570E-04 (-0.6822273E-05) number of electron 692.0000091 magnetization augmentation part 29.5079607 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4797 0.9669 1.9925 free energy = -0.142864842661E+04 energy without entropy= -0.142869646754E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 4) --------------------------------------- eigenvalue-minimisations : 820 total energy-change (2. order) : 0.6423943E-06 (-0.3363095E-05) number of electron 692.0000091 magnetization augmentation part 29.5079607 magnetization free energy = -0.142864842596E+04 energy without entropy= -0.142869642148E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1557 2 -55.2492 3 -55.2651 4 -57.1712 5 -55.1124 6 -55.3167 7 -55.3329 8 -55.2180 9 -57.2561 10 -57.2768 11 -55.3674 12 -54.4532 13 -54.3316 14 -55.8832 15 -54.3847 16 -54.5019 17 -55.6894 18 -54.2687 19 -54.3698 20 -55.4127 21 -54.4221 22 -54.2626 23 -57.4349 24 -55.5411 25 -55.5353 26 -57.4740 27 -55.4378 28 -55.5448 29 -55.5135 30 -55.3599 31 -57.4110 32 -57.4527 33 -55.3259 34 -54.1350 35 -54.0829 36 -55.4456 37 -53.8958 38 -54.1550 39 -55.5861 40 -54.1529 41 -54.3208 42 -55.2688 43 -54.2827 44 -54.1423 45 -57.3200 46 -55.3485 47 -55.4283 48 -57.3124 49 -55.2978 50 -55.4987 51 -55.2713 52 -55.2173 53 -56.9561 54 -57.5107 55 -55.3817 56 -54.2139 57 -54.3025 58 -55.7121 59 -54.1863 60 -54.2830 61 -55.9905 62 -54.3999 63 -54.5707 64 -55.4139 65 -54.6735 66 -54.5172 67 -57.2322 68 -55.4056 69 -55.4005 70 -57.2895 71 -55.2410 72 -55.3433 73 -55.3949 74 -55.3257 75 -57.3336 76 -57.1774 77 -55.3235 78 -54.1873 79 -54.2397 80 -55.7617 81 -54.1506 82 -54.1998 83 -56.4673 84 -55.0569 85 -55.0471 86 -56.0629 87 -55.1971 88 -54.6371 89 -57.8876 90 -55.6136 91 -55.6184 92 -57.7307 93 -55.4245 94 -55.4526 95 -55.4347 96 -55.4132 97 -57.3602 98 -57.3039 99 -55.4514 100 -54.5525 101 -54.4373 102 -55.8759 103 -54.3252 104 -54.5302 105 -55.4688 106 -53.7971 107 -53.8597 108 -53.6541 109 -53.9845 110 -54.0560 111 -70.2748 112 -70.6333 113 -70.9178 114 -70.8796 115 -70.6977 116 -70.5745 117 -70.6044 118 -70.7029 119 -71.2033 120 -70.8049 121 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-------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011 13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015 -0.001 -0.001 -4.305 0.005 -0.003 8.424 -0.008 0.004 -0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004 -0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398 0.004 0.006 8.424 -0.008 0.004 -18.616 0.013 -0.004 0.007 0.009 -0.008 8.402 -0.004 0.013 -18.584 0.011 0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.575 total augmentation occupancy for first ion, spin component: 1 9.117 -4.352 -0.453 -0.033 -0.308 -0.106 -0.004 -0.069 -4.352 2.229 0.287 0.053 0.236 0.067 0.003 0.045 -0.453 0.287 1.888 -0.198 0.246 0.204 -0.039 0.035 -0.033 0.053 -0.198 1.400 0.210 -0.039 0.119 0.027 -0.308 0.236 0.246 0.210 1.521 0.034 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0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.4065203 -16.4715427 -18.9848826 2.1834842 -1.2491867 4.4353495 in kB -13.3088090 -10.7424789 -12.3816394 1.4240338 -0.8146998 2.8926646 external PRESSURE = -12.1443091 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- 12.62526 6.00323 11.88912 -0.008231 -0.001145 -0.006428 0.31236 6.71272 12.49081 -0.000729 -0.009954 0.002544 0.39648 7.98341 11.90341 0.002275 0.002407 0.002099 12.78791 8.08872 10.87050 0.011511 0.003880 0.002523 1.31651 8.93299 12.33306 -0.011164 -0.003678 -0.008656 2.12574 8.52861 13.38818 -0.007152 0.002315 -0.012550 2.05138 7.25090 0.49056 -0.004757 -0.007186 0.004179 1.14946 6.29073 0.04785 0.003093 0.001104 0.002720 2.89394 7.23480 1.71341 0.003799 0.001664 0.000805 3.01408 9.36906 0.75423 0.011925 -0.008387 0.016375 3.65455 9.14374 3.12602 0.003055 0.005464 -0.001512 4.59552 10.16272 3.26122 -0.002981 -0.002687 0.001261 4.68708 10.87911 4.45608 0.003227 0.003694 -0.004459 3.83190 10.55498 5.50730 0.007400 0.007430 0.003971 2.89364 9.52295 5.37872 0.009273 0.008364 -0.000871 2.80522 8.81819 4.19261 -0.001972 0.000516 0.000006 4.48444 12.35759 7.02577 0.009722 0.005864 0.000491 5.87295 12.45769 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7.18116 -0.004376 0.003279 0.004668 3.14175 8.54638 8.93169 0.012339 0.002632 -0.002907 5.09782 9.81100 9.02615 -0.005712 -0.002387 0.008265 3.03729 10.84191 9.99846 -0.007204 0.010103 0.005260 1.67267 10.99944 9.73017 -0.003024 -0.013490 -0.004310 1.00772 12.17190 10.08101 0.018822 0.002401 0.005669 1.71513 13.25060 10.62006 -0.012085 0.018801 0.001910 3.04555 13.05093 11.00388 -0.001587 -0.007608 0.003028 3.69921 11.85144 10.72012 -0.010682 -0.008202 -0.006375 1.51014 3.63111 10.01805 0.030217 -0.004345 0.030590 0.10338 3.07311 10.19116 -0.011123 0.000679 -0.008016 12.57236 3.61000 9.21334 -0.011460 -0.003144 0.003868 12.96364 4.32457 8.13212 -0.006696 -0.008975 0.006463 0.90000 4.53992 7.83999 0.010273 -0.005499 -0.006727 1.86374 4.18064 8.71804 0.018460 -0.006246 0.003515 11.08051 5.90007 7.93702 -0.006279 0.012063 -0.003549 10.87245 7.02970 7.02456 0.003820 -0.010712 0.003542 11.51234 6.74519 5.80918 -0.005500 -0.003581 0.004565 12.29256 5.49471 5.98930 0.002629 0.004257 -0.021546 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5.40305 11.69368 4.54847 0.002313 0.001003 0.000914 2.21552 9.31387 6.20590 -0.012289 0.000208 0.013236 2.05844 8.03260 4.08050 -0.004833 0.001364 0.002922 6.51779 11.65036 6.72569 -0.006058 0.012677 0.004484 7.53428 0.10608 7.74343 -0.002162 -0.008059 -0.000146 3.62041 1.74547 8.50524 -0.002199 -0.002723 0.001176 2.59646 13.23588 7.49287 0.007932 0.011745 0.000387 5.40604 6.22512 9.65051 -0.000368 0.017195 -0.003533 8.92680 3.33049 11.89228 0.008917 -0.010873 0.006803 10.28089 7.75574 0.77552 0.000509 0.011492 -0.003983 12.01897 9.49924 0.85846 -0.000943 -0.000861 0.001721 10.18190 11.51622 11.00051 0.004991 -0.005774 -0.001579 8.45092 9.76285 10.88174 0.006290 0.000990 -0.000156 1.25137 11.88720 0.10599 -0.003572 0.000807 0.004970 1.80899 12.57977 2.42748 -0.003639 -0.001146 -0.003508 11.07488 13.13535 3.23664 0.002477 -0.002988 -0.007989 10.51864 12.34398 0.96220 0.003711 0.002285 -0.003237 1.47183 1.83149 7.59734 -0.006616 -0.004929 0.002663 10.91477 12.29210 7.70050 0.000450 0.001806 -0.001950 9.79126 1.12899 11.92481 0.002910 0.001987 0.004930 9.14312 1.91328 0.69424 0.002402 -0.000387 -0.005919 13.26802 2.69000 1.63532 -0.009204 -0.001882 -0.004782 0.47079 1.85847 12.88011 -0.004465 0.000538 0.005614 8.94282 4.09961 1.17294 -0.005078 0.002254 0.011394 7.03571 5.28279 2.22907 -0.004448 0.002001 -0.004953 8.48916 4.16536 6.11905 -0.005351 0.003408 0.000553 10.38345 2.92821 5.05404 -0.014324 0.011479 -0.004377 7.24310 9.14470 7.21243 0.004666 0.005351 0.003097 3.12686 6.19283 7.16660 -0.000048 -0.004877 -0.005712 1.09437 10.19779 9.27681 0.002871 0.009513 0.002560 13.40946 12.19991 9.92171 -0.017309 -0.006696 -0.002591 3.57732 0.31461 11.51717 0.001307 -0.004125 -0.001090 4.73916 11.72923 11.00955 0.004562 0.005511 0.003129 13.25779 3.37980 11.20397 0.001764 -0.004308 0.000175 11.51601 3.45004 9.42732 0.013960 0.001074 0.001260 1.16661 5.02133 6.89890 -0.000245 -0.001891 -0.006002 2.91685 4.38629 8.52708 -0.012821 -0.004609 -0.004033 11.81662 7.32654 3.72588 0.000729 -0.008794 -0.004642 9.74248 8.45743 8.23179 -0.005332 -0.000651 0.010695 7.79721 10.69399 2.46803 -0.004247 0.014869 0.001631 6.39356 12.60425 1.73921 -0.006519 -0.004654 -0.011869 7.89484 1.42042 5.01428 0.000219 -0.014716 -0.008313 9.30552 13.03812 5.75158 0.007666 0.006093 0.014442 4.06375 2.72844 3.07042 0.009629 -0.001862 -0.001428 2.85852 3.47305 1.01284 0.011192 -0.009827 0.004396 5.84212 1.51974 12.05421 -0.006640 -0.005706 0.009798 7.06548 0.84322 0.60701 -0.005205 0.001561 0.004966 11.30178 6.62890 10.35633 0.004782 0.003261 0.002260 3.73349 2.86894 12.23546 0.000638 -0.003212 0.006147 ----------------------------------------------------------------------------------- total drift: -0.012249 -0.026314 0.055136 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6484259630 eV energy without entropy= -1428.6964214751 energy(sigma->0) = -1428.66442447 d Force = 0.4848427E-03[ 0.367E-03, 0.602E-03] d Energy = 0.5312788E-03-0.464E-04 d Force =-0.1158852E+01[-0.116E+01,-0.116E+01] d Ewald =-0.1158852E+01-0.705E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000531 1 .order -0.000485 -0.000602 -0.000367 (g-gl).g = 0.357E-02 g.g = 0.362E-02 gl.gl = 0.310E-02 g(Force) = 0.362E-02 g(Stress)= 0.000E+00 ortho =-0.219E-03 gamma = 1.14962 trial = 0.17853 opt step = 0.27691 (harmonic = 0.45806) maximal distance =0.00164385 next E = -1428.648535 (d E = -0.00064) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1294320E-03 (-0.3728276E-02) number of electron 692.0000091 magnetization augmentation part 29.5083280 magnetization free energy = -0.142864855604E+04 energy without entropy= -0.142869657074E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 2) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) :-0.6220365E-04 (-0.7834424E-04) number of electron 692.0000091 magnetization augmentation part 29.5081989 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9862 0.9862 free energy = -0.142864861824E+04 energy without entropy= -0.142869662192E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 3) --------------------------------------- eigenvalue-minimisations : 684 total energy-change (2. order) : 0.4355854E-05 (-0.1839805E-05) number of electron 692.0000091 magnetization augmentation part 29.5081989 magnetization free energy = -0.142864861389E+04 energy without entropy= -0.142869662955E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2495 3 -55.2651 4 -57.1705 5 -55.1123 6 -55.3169 7 -55.3330 8 -55.2185 9 -57.2560 10 -57.2765 11 -55.3668 12 -54.4531 13 -54.3314 14 -55.8836 15 -54.3843 16 -54.5015 17 -55.6901 18 -54.2692 19 -54.3705 20 -55.4132 21 -54.4225 22 -54.2629 23 -57.4345 24 -55.5412 25 -55.5353 26 -57.4736 27 -55.4377 28 -55.5446 29 -55.5132 30 -55.3599 31 -57.4113 32 -57.4527 33 -55.3253 34 -54.1346 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-76.57328 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.3654379 -16.4488179 -18.9456630 2.1678466 -1.2448343 4.4543424 in kB -13.2820156 -10.7276582 -12.3560610 1.4138352 -0.8118612 2.9050515 external PRESSURE = -12.1219116 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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4.02212 6.81031 7.18102 -0.003360 0.005585 0.005872 3.14172 8.54629 8.93163 -0.003976 0.000113 0.001321 5.09757 9.81088 9.02601 -0.003499 0.002576 0.012125 3.03698 10.84189 9.99839 -0.002895 0.005325 0.004798 1.67246 10.99935 9.73014 -0.005039 -0.011221 -0.003855 1.00753 12.17179 10.08096 0.017609 0.002536 0.006378 1.71496 13.25047 10.62005 -0.012546 0.014767 0.000422 3.04541 13.05072 11.00383 -0.002344 -0.004312 0.004450 3.69902 11.85126 10.72001 -0.012274 -0.005374 -0.005084 1.51039 3.63079 10.01784 0.023090 -0.003324 0.018313 0.10357 3.07302 10.19109 -0.014249 0.000990 -0.005647 12.57242 3.61004 9.21334 -0.008231 -0.004272 0.006211 12.96370 4.32451 8.13207 -0.006843 -0.011465 0.006822 0.90002 4.53965 7.83970 0.011109 -0.007107 -0.004059 1.86382 4.18037 8.71769 0.016233 -0.009159 0.003363 11.08054 5.89989 7.93706 -0.005607 0.013063 -0.004420 10.87246 7.02951 7.02459 0.002796 -0.008713 0.003515 11.51226 6.74512 5.80918 -0.003186 -0.008584 0.004482 12.29252 5.49449 5.98928 -0.003967 0.010645 -0.017570 11.38623 7.57386 4.69665 0.002223 -0.007089 0.003752 10.63054 8.72110 4.91539 -0.006344 0.005003 0.002418 10.11008 9.05098 6.16881 -0.004081 0.007801 -0.005957 10.19064 8.21284 7.26872 0.001029 -0.004822 0.001058 9.33226 10.29959 6.04698 0.005044 -0.005572 -0.004104 10.09769 9.70771 3.93890 0.005155 -0.007106 -0.006886 8.61956 11.73913 4.16614 0.008726 -0.000381 0.000853 7.82740 11.63410 3.01923 -0.011013 0.003102 -0.008330 7.04700 12.71369 2.60308 0.003351 0.009855 0.008854 7.06188 0.36508 3.34642 0.013019 -0.009506 0.002868 7.89892 0.48186 4.46259 0.000633 0.015165 0.009397 8.67771 12.95025 4.86802 -0.026616 0.013702 -0.024916 5.61021 1.72876 1.95307 -0.008777 0.008179 -0.000196 4.43068 2.46896 2.07639 0.004252 0.004577 -0.003681 3.77011 2.87921 0.92112 -0.011184 0.008210 0.005665 4.26661 2.54603 13.12786 -0.000240 -0.003540 0.007833 5.44308 1.80313 13.02896 -0.007558 0.001072 -0.000710 6.13412 1.40031 0.70077 0.002603 -0.000076 -0.008938 12.08285 6.88886 10.96803 -0.003777 -0.032353 0.011528 3.39251 8.55548 1.85809 -0.000771 0.003994 0.002191 6.19415 2.16621 8.85656 -0.003350 -0.005918 -0.010781 8.42189 7.48528 12.33506 0.011472 0.012746 -0.001541 13.38349 13.07323 4.38897 -0.002738 -0.004007 -0.001849 12.26842 1.06709 10.88983 -0.010783 0.006173 0.007792 6.70669 5.66352 4.90062 0.000486 0.012937 -0.005195 3.74082 9.71731 9.46319 -0.007443 0.008541 0.010842 12.04205 5.06154 7.33613 -0.007251 0.007518 0.009083 9.30646 10.61509 4.68437 -0.010781 0.009588 0.030467 3.80481 11.18201 6.72808 -0.001104 0.009496 0.005878 12.20987 4.87733 12.13379 0.004378 0.004803 0.005872 12.53952 8.99089 10.08387 -0.004280 0.006543 -0.010290 3.08881 6.31397 2.49225 0.003584 0.003324 0.000962 3.31983 10.54137 0.60371 0.003576 0.000744 -0.002164 12.26326 11.52934 12.63324 -0.002416 -0.008112 -0.008383 7.74898 1.06487 10.23144 -0.007272 0.010749 0.007294 4.82568 3.84268 7.96634 0.013206 0.001758 0.007183 9.77012 5.79212 13.27709 -0.001239 0.003393 0.000583 6.52588 8.46442 11.33660 -0.003351 0.001430 -0.002348 10.91349 2.79623 2.59857 -0.012854 0.007982 0.018145 11.93967 11.34550 5.04588 0.001078 0.006813 -0.000792 1.50677 1.25532 4.57080 0.002471 0.000036 0.000047 10.34173 13.38036 10.30483 -0.002526 0.004915 0.002597 2.29432 3.68031 10.97290 -0.016527 -0.002008 -0.031340 1.21826 1.00328 10.83022 0.007106 -0.019718 -0.000490 4.69358 4.46500 5.11604 -0.004874 -0.002283 -0.004002 8.17763 7.46942 4.89164 -0.011821 -0.009712 0.001163 2.00414 8.14495 9.14874 0.002277 -0.005141 -0.002188 5.90787 10.65546 9.35951 -0.001685 0.000458 -0.002714 6.25137 1.44893 3.14748 0.016629 -0.009004 0.008423 10.53235 5.69294 9.01861 0.004098 -0.001118 -0.005137 13.03277 4.92762 5.20504 0.000987 -0.006072 -0.004194 8.77743 10.91668 6.95316 0.001463 -0.003330 -0.006119 10.24069 9.73093 2.73119 0.005198 -0.007870 0.000667 1.35754 9.93663 11.91537 0.001846 -0.001741 -0.000835 1.05576 5.30823 0.51191 -0.001853 0.002213 0.000264 5.23312 10.42345 2.41906 -0.000941 0.002817 0.004746 5.40314 11.69372 4.54869 0.005299 0.004318 0.000707 2.21533 9.31416 6.20584 -0.016293 -0.000471 0.019315 2.05823 8.03296 4.08046 -0.003792 0.003180 0.003981 6.51787 11.65046 6.72585 -0.004300 0.011233 0.004345 7.53449 0.10606 7.74353 -0.003149 -0.007012 0.000738 3.62062 1.74570 8.50522 -0.001775 -0.004383 0.000460 2.59663 13.23613 7.49296 0.008276 0.010589 0.000145 5.40634 6.22527 9.65022 0.000580 0.017468 -0.002563 8.92659 3.33060 11.89270 0.008506 -0.010535 0.006776 10.28083 7.75617 0.77558 0.000660 0.011307 -0.002790 12.01892 9.49959 0.85859 -0.000560 -0.000718 0.001425 10.18241 11.51611 10.99994 0.004950 -0.006669 -0.001729 8.45150 9.76278 10.88121 0.005259 0.000265 -0.000487 1.25161 11.88718 0.10606 -0.002419 0.000545 0.003861 1.80901 12.57969 2.42759 -0.002851 -0.001402 -0.002962 11.07495 13.13532 3.23641 0.001193 -0.002738 -0.007126 10.51885 12.34415 0.96193 0.002354 0.002138 -0.003992 1.47180 1.83126 7.59729 -0.006085 -0.004689 0.003455 10.91459 12.29222 7.70038 -0.000145 0.001246 -0.001998 9.79105 1.12917 11.92465 0.002948 0.002384 0.005869 9.14297 1.91336 0.69410 0.000841 -0.000160 -0.004839 13.26784 2.68992 1.63519 -0.007702 -0.001390 -0.003396 0.47062 1.85843 12.88002 -0.004994 0.000472 0.005616 8.94261 4.09967 1.17283 -0.005054 0.002347 0.011448 7.03556 5.28285 2.22903 -0.004983 0.002045 -0.005236 8.48905 4.16543 6.11894 -0.005789 0.003440 0.000935 10.38332 2.92829 5.05395 -0.014992 0.012064 -0.005139 7.24300 9.14463 7.21236 0.001638 0.003374 0.003271 3.12666 6.19284 7.16645 -0.001097 -0.005362 -0.005709 1.09418 10.19777 9.27684 0.001680 0.007003 0.001444 13.40921 12.19980 9.92172 -0.015464 -0.006756 -0.002298 3.57722 0.31445 11.51718 0.000182 -0.006011 -0.002060 4.73893 11.72916 11.00944 0.006090 0.004286 0.003271 13.25809 3.37983 11.20401 0.002683 -0.005121 -0.002362 11.51612 3.45016 9.42758 0.013481 0.001343 0.000870 1.16653 5.02102 6.89866 0.000555 -0.001195 -0.008203 2.91686 4.38590 8.52660 -0.010655 -0.004486 -0.004507 11.81652 7.32640 3.72589 0.000788 -0.008761 -0.005695 9.74250 8.45726 8.23192 -0.004036 -0.001268 0.008412 7.79717 10.69412 2.46815 -0.003993 0.013005 0.001016 6.39371 12.60438 1.73922 -0.005000 -0.004440 -0.009869 7.89517 1.42050 5.01442 -0.000182 -0.018044 -0.010368 9.30559 13.03804 5.75172 0.008410 0.005963 0.015167 4.06427 2.72874 3.07060 0.007608 0.000061 0.004457 2.85865 3.47315 1.01326 0.012420 -0.010615 0.004335 5.84163 1.51949 12.05431 -0.006547 -0.006099 0.010002 7.06530 0.84318 0.60689 0.000760 -0.001859 0.004080 11.30204 6.62856 10.35642 0.003899 0.002453 0.002160 3.73310 2.86866 12.23581 -0.000505 -0.002839 0.004482 ----------------------------------------------------------------------------------- total drift: -0.024911 -0.024713 0.037155 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6486138851 eV energy without entropy= -1428.6966295524 energy(sigma->0) = -1428.66461911 d Force = 0.1787536E-03[ 0.155E-03, 0.203E-03] d Energy = 0.1879222E-03-0.917E-05 d Force =-0.6382562E+00[-0.638E+00,-0.638E+00] d Ewald =-0.6382561E+00-0.119E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.6451525E-04 (-0.1474457E-01) number of electron 692.0000091 magnetization augmentation part 29.5090504 magnetization free energy = -0.142864855373E+04 energy without entropy= -0.142869654572E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 2) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) :-0.2321411E-03 (-0.2998548E-03) number of electron 692.0000091 magnetization augmentation part 29.5088216 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0131 1.0131 free energy = -0.142864878587E+04 energy without entropy= -0.142869680775E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 3) --------------------------------------- eigenvalue-minimisations : 1060 total energy-change (2. order) : 0.1694982E-04 (-0.8293399E-05) number of electron 692.0000091 magnetization augmentation part 29.5089945 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5047 0.9800 2.0295 free energy = -0.142864876892E+04 energy without entropy= -0.142869679775E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 4) --------------------------------------- eigenvalue-minimisations : 876 total energy-change (2. order) : 0.8470088E-06 (-0.3827164E-05) number of electron 692.0000091 magnetization augmentation part 29.5089945 magnetization free energy = -0.142864876807E+04 energy without entropy= -0.142869678223E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1555 2 -55.2495 3 -55.2652 4 -57.1707 5 -55.1127 6 -55.3177 7 -55.3336 8 -55.2186 9 -57.2558 10 -57.2767 11 -55.3662 12 -54.4527 13 -54.3304 14 -55.8840 15 -54.3833 16 -54.5013 17 -55.6908 18 -54.2696 19 -54.3709 20 -55.4137 21 -54.4232 22 -54.2637 23 -57.4349 24 -55.5408 25 -55.5347 26 -57.4732 27 -55.4374 28 -55.5441 29 -55.5123 30 -55.3594 31 -57.4098 32 -57.4519 33 -55.3250 34 -54.1343 35 -54.0818 36 -55.4456 37 -53.8951 38 -54.1542 39 -55.5869 40 -54.1538 41 -54.3216 42 -55.2694 43 -54.2832 44 -54.1427 45 -57.3199 46 -55.3486 47 -55.4282 48 -57.3130 49 -55.2975 50 -55.4986 51 -55.2712 52 -55.2175 53 -56.9547 54 -57.5117 55 -55.3813 56 -54.2133 57 -54.3017 58 -55.7116 59 -54.1858 60 -54.2830 61 -55.9907 62 -54.4007 63 -54.5714 64 -55.4151 65 -54.6743 66 -54.5182 67 -57.2329 68 -55.4055 69 -55.4000 70 -57.2895 71 -55.2412 72 -55.3433 73 -55.3954 74 -55.3258 75 -57.3316 76 -57.1773 77 -55.3237 78 -54.1868 79 -54.2394 80 -55.7625 81 -54.1509 82 -54.1997 83 -56.4687 84 -55.0573 85 -55.0465 86 -56.0629 87 -55.1964 88 -54.6366 89 -57.8879 90 -55.6130 91 -55.6181 92 -57.7311 93 -55.4241 94 -55.4524 95 -55.4345 96 -55.4131 97 -57.3596 98 -57.3040 99 -55.4526 100 -54.5528 101 -54.4379 102 -55.8769 103 -54.3267 104 -54.5309 105 -55.4695 106 -53.7963 107 -53.8593 108 -53.6537 109 -53.9838 110 -54.0550 111 -70.2743 112 -70.6315 113 -70.9182 114 -70.8777 115 -70.6996 116 -70.5759 117 -70.6084 118 -70.7030 119 -71.2033 120 -70.8070 121 -77.2758 122 -75.8474 123 -75.8159 124 -75.9572 125 -76.0135 126 -76.8734 127 -76.1065 128 -76.1939 129 -76.1503 130 -76.1579 131 -77.3080 132 -76.0965 133 -75.9487 134 -75.5356 135 -75.7674 136 -77.1930 137 -75.8620 138 -76.0222 139 -76.0119 140 -75.8863 141 -77.1402 142 -76.7077 143 -76.4560 144 -76.0718 145 -75.9929 146 -37.9701 147 -38.1265 148 -37.6355 149 -37.6453 150 -37.7771 151 -37.7791 152 -37.4768 153 -37.5226 154 -37.7584 155 -37.6598 156 -38.4131 157 -38.2237 158 -37.2888 159 -37.4151 160 -36.9726 161 -37.2940 162 -37.3423 163 -37.4324 164 -37.5849 165 -37.4521 166 -38.2997 167 -38.1364 168 -37.2404 169 -37.7239 170 -37.4143 171 -37.4411 172 -37.6334 173 -37.7330 174 -38.0358 175 -37.8627 176 -38.1778 177 -38.2741 178 -37.2783 179 -37.6942 180 -37.3814 181 -37.2143 182 -37.8922 183 -38.1197 184 -38.2003 185 -37.7496 186 -38.3404 187 -38.3686 188 -37.7112 189 -37.7540 190 -37.6018 191 -37.8299 192 -36.8950 193 -37.0480 194 -37.3314 195 -37.5843 196 -39.8466 197 -36.8101 E-fermi : -0.3992 XC(G=0): -7.3466 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9989 2.00000 2 -22.6744 2.00000 3 -22.6667 2.00000 4 -22.6290 2.00000 5 -22.6178 2.00000 6 -22.5813 2.00000 7 -22.5596 2.00000 8 -22.5368 2.00000 9 -22.4765 2.00000 10 -22.4456 2.00000 11 -22.4080 2.00000 12 -22.3985 2.00000 13 -22.3495 2.00000 14 -22.2971 2.00000 15 -22.2284 2.00000 16 -22.1031 2.00000 17 -22.0919 2.00000 18 -21.9787 2.00000 19 -21.9341 2.00000 20 -21.9047 2.00000 21 -21.8794 2.00000 22 -21.8647 2.00000 23 -21.7962 2.00000 24 -21.7430 2.00000 25 -21.5022 2.00000 26 -20.2867 2.00000 27 -19.9596 2.00000 28 -19.8923 2.00000 29 -19.8787 2.00000 30 -19.7764 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occupancy for first ion, spin component: 1 9.123 -4.356 -0.454 -0.032 -0.309 -0.106 -0.004 -0.069 -4.356 2.231 0.287 0.053 0.237 0.067 0.003 0.045 -0.454 0.287 1.889 -0.198 0.246 0.204 -0.039 0.035 -0.032 0.053 -0.198 1.401 0.210 -0.039 0.119 0.027 -0.309 0.237 0.246 0.210 1.522 0.034 0.028 0.130 -0.106 0.067 0.204 -0.039 0.034 0.026 -0.006 0.006 -0.004 0.003 -0.039 0.119 0.028 -0.006 0.011 0.003 -0.069 0.045 0.035 0.027 0.130 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3807.98453 175.52832 -2932.32567 -161.77985 2240.98727 1154.97577 Hartree 6030.64666 9720.04608 6543.30647 -295.14138 1142.65790 230.69094 E(xc) -2772.69491 -2774.27016 -2772.03663 1.03188 5.74992 4.95247 Local 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11.00923 0.009005 0.002237 0.003364 13.25869 3.37987 11.20409 0.004292 -0.006726 -0.008122 11.51633 3.45041 9.42811 0.012532 0.001747 -0.000246 1.16638 5.02040 6.89819 0.001913 0.001184 -0.013028 2.91688 4.38512 8.52563 -0.005983 -0.003284 -0.005132 11.81632 7.32613 3.72592 0.000952 -0.008530 -0.007958 9.74254 8.45693 8.23218 -0.001553 -0.002469 0.003383 7.79709 10.69440 2.46839 -0.003817 0.009416 -0.000623 6.39401 12.60465 1.73926 -0.002142 -0.004184 -0.005850 7.89584 1.42065 5.01470 -0.001367 -0.024923 -0.014924 9.30573 13.03787 5.75200 0.009657 0.005732 0.016189 4.06532 2.72935 3.07095 0.002546 0.003781 0.016814 2.85890 3.47336 1.01410 0.014621 -0.012312 0.003811 5.84065 1.51899 12.05450 -0.006326 -0.006223 0.010238 7.06494 0.84309 0.60665 0.013574 -0.009054 0.001924 11.30256 6.62787 10.35661 0.001985 0.001081 0.001485 3.73231 2.86812 12.23650 -0.002767 -0.001481 0.000151 ----------------------------------------------------------------------------------- total drift: -0.012449 -0.024985 0.058746 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6487680700 eV energy without entropy= -1428.6967822266 energy(sigma->0) = -1428.66477279 d Force = 0.1306004E-03[-0.488E-04, 0.310E-03] d Energy = 0.1541849E-03-0.236E-04 d Force =-0.1275742E+01[-0.128E+01,-0.128E+01] d Ewald =-0.1275743E+01 0.157E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.2623626E-03 (-0.1648620E-01) number of electron 692.0000091 magnetization augmentation part 29.5103164 magnetization free energy = -0.142864903128E+04 energy without entropy= -0.142869707320E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 2) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) :-0.2759788E-03 (-0.3501524E-03) number of electron 692.0000091 magnetization augmentation part 29.5100786 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9836 0.9836 free energy = -0.142864930726E+04 energy without entropy= -0.142869735001E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 3) --------------------------------------- eigenvalue-minimisations : 1060 total energy-change (2. order) : 0.1996207E-04 (-0.9250322E-05) number of electron 692.0000091 magnetization augmentation part 29.5102387 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4708 0.9589 1.9827 free energy = -0.142864928730E+04 energy without entropy= -0.142869738049E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 4) --------------------------------------- eigenvalue-minimisations : 940 total energy-change (2. order) : 0.5089023E-06 (-0.4464349E-05) number of electron 692.0000091 magnetization augmentation part 29.5102387 magnetization free energy = -0.142864928679E+04 energy without entropy= -0.142869735057E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1543 2 -55.2496 3 -55.2654 4 -57.1719 5 -55.1126 6 -55.3177 7 -55.3337 8 -55.2185 9 -57.2566 10 -57.2769 11 -55.3667 12 -54.4532 13 -54.3308 14 -55.8840 15 -54.3845 16 -54.5021 17 -55.6900 18 -54.2685 19 -54.3702 20 -55.4130 21 -54.4223 22 -54.2626 23 -57.4344 24 -55.5412 25 -55.5345 26 -57.4716 27 -55.4380 28 -55.5449 29 -55.5126 30 -55.3600 31 -57.4097 32 -57.4519 33 -55.3253 34 -54.1343 35 -54.0817 36 -55.4460 37 -53.8954 38 -54.1544 39 -55.5878 40 -54.1545 41 -54.3221 42 -55.2701 43 -54.2834 44 -54.1434 45 -57.3199 46 -55.3481 47 -55.4277 48 -57.3130 49 -55.2968 50 -55.4985 51 -55.2707 52 -55.2169 53 -56.9544 54 -57.5120 55 -55.3817 56 -54.2134 57 -54.3019 58 -55.7118 59 -54.1861 60 -54.2831 61 -55.9900 62 -54.3999 63 -54.5712 64 -55.4149 65 -54.6740 66 -54.5174 67 -57.2324 68 -55.4047 69 -55.3983 70 -57.2885 71 -55.2404 72 -55.3427 73 -55.3940 74 -55.3245 75 -57.3309 76 -57.1763 77 -55.3221 78 -54.1855 79 -54.2384 80 -55.7617 81 -54.1496 82 -54.1985 83 -56.4694 84 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-37.3435 163 -37.4338 164 -37.5862 165 -37.4538 166 -38.3020 167 -38.1352 168 -37.2419 169 -37.7246 170 -37.4159 171 -37.4430 172 -37.6349 173 -37.7329 174 -38.0350 175 -37.8647 176 -38.1761 177 -38.2732 178 -37.2812 179 -37.6897 180 -37.3810 181 -37.2123 182 -37.8915 183 -38.1213 184 -38.2000 185 -37.7518 186 -38.3400 187 -38.3675 188 -37.7132 189 -37.7522 190 -37.6059 191 -37.8236 192 -36.8942 193 -37.0519 194 -37.3323 195 -37.5852 196 -39.8481 197 -36.8094 E-fermi : -0.3993 XC(G=0): -7.3465 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9981 2.00000 2 -22.6745 2.00000 3 -22.6691 2.00000 4 -22.6300 2.00000 5 -22.6149 2.00000 6 -22.5793 2.00000 7 -22.5587 2.00000 8 -22.5388 2.00000 9 -22.4742 2.00000 10 -22.4475 2.00000 11 -22.4085 2.00000 12 -22.4004 2.00000 13 -22.3514 2.00000 14 -22.2976 2.00000 15 -22.2275 2.00000 16 -22.1059 2.00000 17 -22.0886 2.00000 18 -21.9819 2.00000 19 -21.9355 2.00000 20 -21.9055 2.00000 21 -21.8823 2.00000 22 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1155.59630 Hartree 6030.41897 9720.64034 6544.37156 -295.08063 1142.63006 230.80905 E(xc) -2772.72660 -2774.29883 -2772.06255 1.03293 5.74921 4.95479 Local -10856.36169-18617.45498-12299.04133 484.10666 -3313.21917 -1305.09844 n-local -1259.73154 -1258.76134 -1258.11367 -8.26104 0.20110 -5.25150 augment 137.11909 139.38369 140.79971 -0.37094 2.30466 0.18269 Kinetic 11614.10538 11702.10760 11660.44459 -17.81650 -79.75810 -76.65214 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.1396805 -16.1406618 -18.7794714 2.1709160 -1.1936510 4.5407510 in kB -13.1347802 -10.5266837 -12.2476735 1.4158370 -0.7784802 2.9614058 external PRESSURE = -11.9697125 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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-0.002377 0.001509 ----------------------------------------------------------------------------------- total drift: -0.018580 -0.025711 0.061911 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6492867875 eV energy without entropy= -1428.6973505659 energy(sigma->0) = -1428.66530805 d Force = 0.4603419E-03[ 0.282E-03, 0.639E-03] d Energy = 0.5187175E-03-0.584E-04 d Force =-0.1440530E+01[-0.144E+01,-0.144E+01] d Ewald =-0.1440529E+01-0.750E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000519 1 .order -0.000460 -0.000639 -0.000282 (g-gl).g = 0.301E-02 g.g = 0.290E-02 gl.gl = 0.362E-02 g(Force) = 0.290E-02 g(Stress)= 0.000E+00 ortho =-0.248E-03 gamma = 0.83164 trial = 0.23756 opt step = 0.31842 (harmonic = 0.42459) maximal distance =0.00161069 next E = -1428.649337 (d E = -0.00057) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.6231003E-04 (-0.1918759E-02) number of electron 692.0000091 magnetization augmentation part 29.5107130 magnetization free energy = -0.142864934961E+04 energy without entropy= -0.142869746344E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 2) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) :-0.3307316E-04 (-0.4116939E-04) number of electron 692.0000091 magnetization augmentation part 29.5105747 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9954 0.9954 free energy = -0.142864938268E+04 energy without entropy= -0.142869748392E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 3) --------------------------------------- eigenvalue-minimisations : 548 total energy-change (2. order) : 0.2080800E-05 (-0.9611423E-06) number of electron 692.0000091 magnetization augmentation part 29.5105747 magnetization free energy = -0.142864938060E+04 energy without entropy= -0.142869751086E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1546 2 -55.2498 3 -55.2654 4 -57.1712 5 -55.1123 6 -55.3176 7 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0.001131 0.90028 4.53826 7.83842 0.005648 -0.009028 0.008702 1.86435 4.17894 8.71614 -0.002395 -0.013772 -0.000355 11.08062 5.89924 7.93712 -0.000366 0.006956 -0.000215 10.87252 7.02855 7.02480 -0.005563 0.005332 0.001493 11.51190 6.74451 5.80925 0.000588 -0.015086 -0.001595 12.29204 5.49383 5.98907 -0.000729 0.002458 -0.012218 11.38575 7.57317 4.69665 0.000757 -0.004144 0.010294 10.63019 8.72058 4.91598 -0.000014 -0.000775 -0.015898 10.10986 9.05061 6.16914 0.005613 -0.011369 0.005512 10.19086 8.21208 7.26905 -0.005799 -0.000877 0.006083 9.33248 10.29893 6.04727 -0.004436 0.004450 0.007596 10.09756 9.70714 3.93922 0.001410 -0.003033 0.006965 8.61949 11.73866 4.16690 0.005863 0.011070 -0.004492 7.82750 11.63435 3.01978 -0.006068 0.003366 0.001191 7.04766 12.71421 2.60369 -0.003691 -0.005153 -0.015364 7.06337 0.36525 3.34650 0.004278 0.008619 0.013159 7.89966 0.48200 4.46335 -0.000124 0.009055 -0.005602 8.67790 12.95017 4.86817 -0.002543 0.006474 0.011472 5.61104 1.72904 1.95339 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----------------------------------------------------------------------------------- total drift: -0.030017 -0.029324 0.044499 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6493805988 eV energy without entropy= -1428.6975108558 energy(sigma->0) = -1428.66542402 d Force = 0.8558639E-04[ 0.753E-04, 0.958E-04] d Energy = 0.9381129E-04-0.822E-05 d Force =-0.4902121E+00[-0.490E+00,-0.490E+00] d Ewald =-0.4902127E+00 0.582E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.4986634E-04 (-0.7567380E-02) number of electron 692.0000091 magnetization augmentation part 29.5115982 magnetization free energy = -0.142864933281E+04 energy without entropy= -0.142869746388E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 2) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) :-0.1216491E-03 (-0.1568222E-03) number of electron 692.0000091 magnetization augmentation part 29.5114132 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0171 1.0171 free energy = -0.142864945446E+04 energy without entropy= -0.142869761458E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 3) --------------------------------------- eigenvalue-minimisations : 932 total energy-change (2. order) : 0.8786112E-05 (-0.4152082E-05) number of electron 692.0000091 magnetization augmentation part 29.5114132 magnetization free energy = -0.142864944568E+04 energy without entropy= -0.142869763031E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2499 3 -55.2654 4 -57.1715 5 -55.1121 6 -55.3175 7 -55.3337 8 -55.2190 9 -57.2573 10 -57.2773 11 -55.3676 12 -54.4537 13 -54.3315 14 -55.8840 15 -54.3854 16 -54.5025 17 -55.6898 18 -54.2681 19 -54.3701 20 -55.4122 21 -54.4217 22 -54.2618 23 -57.4347 24 -55.5415 25 -55.5346 26 -57.4704 27 -55.4381 28 -55.5451 29 -55.5124 30 -55.3602 31 -57.4084 32 -57.4515 33 -55.3252 34 -54.1342 35 -54.0812 36 -55.4458 37 -53.8959 38 -54.1545 39 -55.5877 40 -54.1555 41 -54.3230 42 -55.2702 43 -54.2837 44 -54.1436 45 -57.3206 46 -55.3478 47 -55.4273 48 -57.3127 49 -55.2962 50 -55.4984 51 -55.2705 52 -55.2170 53 -56.9543 54 -57.5117 55 -55.3822 56 -54.2139 57 -54.3025 58 -55.7115 59 -54.1862 60 -54.2832 61 -55.9899 62 -54.4000 63 -54.5718 64 -55.4146 65 -54.6738 66 -54.5168 67 -57.2324 68 -55.4038 69 -55.3972 70 -57.2882 71 -55.2393 72 -55.3415 73 -55.3932 74 -55.3239 75 -57.3312 76 -57.1748 77 -55.3210 78 -54.1849 79 -54.2378 80 -55.7612 81 -54.1483 82 -54.1967 83 -56.4703 84 -55.0555 85 -55.0446 86 -56.0629 87 -55.1966 88 -54.6363 89 -57.8867 90 -55.6136 91 -55.6190 92 -57.7310 93 -55.4256 94 -55.4532 95 -55.4351 96 -55.4143 97 -57.3588 98 -57.3054 99 -55.4521 100 -54.5523 101 -54.4374 102 -55.8776 103 -54.3262 104 -54.5309 105 -55.4703 106 -53.7978 107 -53.8598 108 -53.6545 109 -53.9835 110 -54.0562 111 -70.2748 112 -70.6328 113 -70.9124 114 -70.8794 115 -70.7000 116 -70.5766 117 -70.6090 118 -70.6983 119 -71.2024 120 -70.8057 121 -77.2750 122 -75.8429 123 -75.8177 124 -75.9587 125 -76.0145 126 -76.8743 127 -76.1092 128 -76.1913 129 -76.1450 130 -76.1555 131 -77.3026 132 -76.0983 133 -75.9488 134 -75.5347 135 -75.7725 136 -77.1932 137 -75.8631 138 -76.0211 139 -76.0160 140 -75.8845 141 -77.1402 142 -76.7063 143 -76.4546 144 -76.0724 145 -75.9967 146 -37.9704 147 -38.1269 148 -37.6357 149 -37.6444 150 -37.7685 151 -37.7809 152 -37.4784 153 -37.5230 154 -37.7585 155 -37.6621 156 -38.4103 157 -38.2190 158 -37.2927 159 -37.4133 160 -36.9750 161 -37.2952 162 -37.3449 163 -37.4355 164 -37.5872 165 -37.4551 166 -38.3042 167 -38.1341 168 -37.2440 169 -37.7257 170 -37.4172 171 -37.4446 172 -37.6367 173 -37.7332 174 -38.0339 175 -37.8662 176 -38.1737 177 -38.2726 178 -37.2845 179 -37.6852 180 -37.3800 181 -37.2093 182 -37.8905 183 -38.1227 184 -38.2000 185 -37.7544 186 -38.3395 187 -38.3665 188 -37.7151 189 -37.7499 190 -37.6106 191 -37.8173 192 -36.8942 193 -37.0563 194 -37.3331 195 -37.5865 196 -39.8493 197 -36.8085 E-fermi : -0.3997 XC(G=0): -7.3464 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9972 2.00000 2 -22.6742 2.00000 3 -22.6708 2.00000 4 -22.6309 2.00000 5 -22.6110 2.00000 6 -22.5769 2.00000 7 -22.5592 2.00000 8 -22.5410 2.00000 9 -22.4720 2.00000 10 -22.4495 2.00000 11 -22.4092 2.00000 12 -22.4024 2.00000 13 -22.3535 2.00000 14 -22.2977 2.00000 15 -22.2264 2.00000 16 -22.1088 2.00000 17 -22.0850 2.00000 18 -21.9852 2.00000 19 -21.9368 2.00000 20 -21.9063 2.00000 21 -21.8853 2.00000 22 -21.8682 2.00000 23 -21.7978 2.00000 24 -21.7401 2.00000 25 -21.5171 2.00000 26 -20.2847 2.00000 27 -19.9563 2.00000 28 -19.8919 2.00000 29 -19.8800 2.00000 30 -19.7775 2.00000 31 -19.7418 2.00000 32 -19.7357 2.00000 33 -19.6976 2.00000 34 -19.6510 2.00000 35 -19.3875 2.00000 36 -18.1688 2.00000 37 -18.1073 2.00000 38 -17.9805 2.00000 39 -17.9336 2.00000 40 -17.7621 2.00000 41 -17.2873 2.00000 42 -17.1359 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-0.002414 -0.006392 -0.001312 9.74258 8.45620 8.23278 0.002587 -0.004509 -0.003684 7.79685 10.69517 2.46885 -0.005117 -0.005801 -0.009695 6.39458 12.60508 1.73919 0.007074 -0.000155 0.008293 7.89715 1.42040 5.01491 -0.002434 -0.003244 -0.001785 9.30625 13.03767 5.75295 -0.013105 0.002839 -0.016205 4.06749 2.73067 3.07206 0.005537 0.002767 0.012102 2.85976 3.47349 1.01590 -0.005572 0.000960 0.006573 5.83851 1.51784 12.05513 -0.003791 -0.008548 -0.000338 7.06454 0.84269 0.60619 0.017077 -0.010252 0.000869 11.30367 6.62652 10.35704 -0.007768 -0.007352 -0.002499 3.73064 2.86698 12.23791 -0.000840 -0.003618 0.003533 ----------------------------------------------------------------------------------- total drift: -0.031918 -0.028832 0.045040 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6494456762 eV energy without entropy= -1428.6976303089 energy(sigma->0) = -1428.66550722 d Force = 0.6511747E-04[-0.204E-04, 0.151E-03] d Energy = 0.6507742E-04 0.400E-07 d Force =-0.9802021E+00[-0.980E+00,-0.980E+00] d Ewald =-0.9802019E+00-0.276E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1500470E-03 (-0.2061655E-01) number of electron 692.0000089 magnetization augmentation part 29.5116781 magnetization free energy = -0.142864960451E+04 energy without entropy= -0.142869777006E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 2) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) :-0.3328162E-03 (-0.4266139E-03) number of electron 692.0000089 magnetization augmentation part 29.5113116 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9972 0.9972 free energy = -0.142864993733E+04 energy without entropy= -0.142869805702E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 3) --------------------------------------- eigenvalue-minimisations : 1060 total energy-change (2. order) : 0.2284478E-04 (-0.1159568E-04) number of electron 692.0000089 magnetization augmentation part 29.5113961 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4868 0.9631 2.0104 free energy = -0.142864991448E+04 energy without entropy= -0.142869806083E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 4) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) :-0.7867493E-07 (-0.5360692E-05) number of electron 692.0000089 magnetization augmentation part 29.5113961 magnetization free energy = -0.142864991456E+04 energy without entropy= -0.142869795927E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1531 2 -55.2491 3 -55.2652 4 -57.1724 5 -55.1125 6 -55.3174 7 -55.3336 8 -55.2184 9 -57.2582 10 -57.2776 11 -55.3691 12 -54.4548 13 -54.3326 14 -55.8845 15 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occupancy for first ion, spin component: 1 9.129 -4.360 -0.452 -0.034 -0.310 -0.105 -0.004 -0.069 -4.360 2.233 0.286 0.054 0.237 0.067 0.003 0.045 -0.452 0.286 1.889 -0.199 0.245 0.204 -0.039 0.035 -0.034 0.054 -0.199 1.402 0.210 -0.039 0.119 0.028 -0.310 0.237 0.245 0.210 1.522 0.034 0.028 0.130 -0.105 0.067 0.204 -0.039 0.034 0.026 -0.007 0.006 -0.004 0.003 -0.039 0.119 0.028 -0.007 0.011 0.003 -0.069 0.045 0.035 0.028 0.130 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3810.73755 176.59212 -2927.36023 -161.19816 2240.13456 1156.63387 Hartree 6029.44073 9721.00656 6546.79430 -294.96690 1142.38719 231.29760 E(xc) -2772.76793 -2774.33848 -2772.09031 1.03368 5.74638 4.95793 Local -10853.47030-18617.88982-12305.03279 483.73406 -3312.28050 -1306.55343 n-local -1259.77575 -1258.82038 -1258.15198 -8.26609 0.20907 -5.24738 augment 137.11341 139.38157 140.79690 -0.36948 2.30696 0.18056 Kinetic 11614.40712 11702.45219 11660.46494 -17.80046 -79.66733 -76.72267 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.9758894 -15.8018642 -18.7647926 2.1666562 -1.1636728 4.5464721 in kB -13.0279583 -10.3057253 -12.2381002 1.4130588 -0.7589290 2.9651370 external PRESSURE = -11.8572612 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 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----------------------------------------------------------------------------------------------- 0.111E+02 0.408E+01 0.596E+02 -.128E-11 0.810E-12 -.125E-11 -.110E+02 -.409E+01 -.595E+02 -.494E-01 -.277E-01 -.493E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.62650 6.00126 11.89094 -0.002025 -0.010643 0.014033 0.31285 6.71143 12.49293 0.003417 -0.007849 0.002567 0.39690 7.98172 11.90441 0.004876 -0.009542 0.002171 12.78941 8.08596 10.87105 -0.008317 -0.007008 0.003046 1.31677 8.93139 12.33293 0.004652 -0.001904 0.009342 2.12597 8.52783 13.38862 0.008903 0.014096 0.009581 2.05128 7.25082 0.49278 0.007840 0.009536 0.000970 1.14949 6.29029 0.05061 0.003762 0.002121 0.006943 2.89460 7.23608 1.71554 -0.007889 0.000056 -0.000305 3.01507 9.36929 0.75489 -0.001986 -0.008125 -0.008377 3.65395 9.14644 3.12734 0.001659 -0.004723 -0.008471 4.59565 10.16464 3.26225 0.000668 0.002975 0.004896 4.68729 10.88089 4.45717 0.014062 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6499145595 eV energy without entropy= -1428.6979592720 energy(sigma->0) = -1428.66592946 d Force = 0.4311325E-03[ 0.196E-03, 0.666E-03] d Energy = 0.4688832E-03-0.378E-04 d Force =-0.3652605E+00[-0.365E+00,-0.366E+00] d Ewald =-0.3652611E+00 0.611E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000469 1 .order -0.000431 -0.000666 -0.000196 (g-gl).g = 0.258E-02 g.g = 0.244E-02 gl.gl = 0.290E-02 g(Force) = 0.244E-02 g(Stress)= 0.000E+00 ortho =-0.126E-03 gamma = 0.88935 trial = 0.28608 opt step = 0.40531 (harmonic = 0.40531) maximal distance =0.00181608 next E = -1428.649918 (d E = -0.00047) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1454778E-04 (-0.3622402E-02) number of electron 692.0000089 magnetization augmentation part 29.5114682 magnetization free energy = -0.142864992903E+04 energy without entropy= -0.142869800954E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 2) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) :-0.6196147E-04 (-0.7758411E-04) number of electron 692.0000089 magnetization augmentation part 29.5113043 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9664 0.9664 free energy = -0.142864999099E+04 energy without entropy= -0.142869801956E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 3) --------------------------------------- eigenvalue-minimisations : 684 total energy-change (2. order) : 0.3858368E-05 (-0.1880004E-05) number of electron 692.0000089 magnetization augmentation part 29.5113043 magnetization free energy = -0.142864998713E+04 energy without entropy= -0.142869803207E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1534 2 -55.2491 3 -55.2649 4 -57.1721 5 -55.1121 6 -55.3171 7 -55.3335 8 -55.2187 9 -57.2585 10 -57.2779 11 -55.3699 12 -54.4554 13 -54.3334 14 -55.8847 15 -54.3882 16 -54.5044 17 -55.6889 18 -54.2670 19 -54.3694 20 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4.17721 8.71469 0.003447 -0.013181 -0.006908 11.08066 5.89885 7.93717 0.002338 0.000828 0.002356 10.87241 7.02779 7.02501 -0.006141 0.009782 -0.007246 11.51159 6.74350 5.80926 -0.007465 0.001482 -0.002738 12.29158 5.49332 5.98849 0.001019 -0.010783 0.003892 11.38531 7.57238 4.69694 0.003852 -0.002308 -0.009764 10.62985 8.72008 4.91606 0.004446 -0.012169 0.002123 10.10982 9.04992 6.16962 0.006266 -0.011018 -0.001589 10.19089 8.21134 7.26954 -0.005718 0.000221 0.000819 9.33256 10.29846 6.04778 0.004212 -0.009892 0.000090 10.09748 9.70651 3.93971 -0.004647 0.008568 -0.004925 8.61962 11.73855 4.16749 0.000223 0.019065 0.000286 7.82739 11.63469 3.02031 0.001951 -0.002233 0.005573 7.04817 12.71454 2.60381 0.004581 0.004043 -0.001776 7.06489 0.36566 3.34696 -0.012016 0.000425 -0.008462 7.90036 0.48240 4.46392 0.009336 -0.016262 -0.012523 8.67799 12.95029 4.86863 0.012771 -0.005710 0.023878 5.61187 1.72949 1.95338 0.018572 -0.002264 0.016680 4.43372 2.47090 2.07821 -0.007346 0.003165 0.021684 3.77050 2.87971 0.92421 0.012433 -0.004515 0.002406 4.26427 2.54433 13.13079 -0.010452 0.004237 -0.008695 5.44023 1.80141 13.03009 -0.003704 0.001885 0.008503 6.13375 1.40017 0.70068 0.009326 -0.012458 -0.005900 12.08426 6.88518 10.96984 0.001762 0.024855 -0.020123 3.39322 8.55691 1.85932 -0.004887 0.001902 0.010718 6.19540 2.16683 8.85657 0.011960 0.013725 0.008371 8.42406 7.48761 12.33409 -0.001315 0.001333 0.000158 13.38296 13.07244 4.38844 0.011331 0.005354 0.003541 12.26628 1.06846 10.88930 0.003945 -0.001907 -0.009022 6.70552 5.66363 4.89936 -0.011565 -0.005748 -0.002680 3.73845 9.71656 9.46341 0.005259 -0.011889 -0.007778 12.04179 5.06057 7.33641 0.010809 -0.000095 -0.004830 9.30622 10.61468 4.68626 0.004864 -0.009049 -0.024112 3.80593 11.18387 6.72943 0.000983 -0.011307 -0.007903 12.21127 4.87563 12.13683 0.000636 -0.012737 0.008019 12.54058 8.98773 10.08391 -0.003749 -0.003775 -0.005454 3.08927 6.31583 2.49509 0.005417 0.005541 0.001481 3.32105 10.54138 0.60291 0.003733 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10.91507 6.95403 -0.014477 0.015618 0.022765 10.24069 9.72960 2.73195 -0.000678 -0.003593 0.014794 1.35813 9.93451 11.91451 0.001500 0.003627 -0.004022 1.05578 5.30877 0.51644 -0.003605 -0.003333 -0.001020 5.23433 10.42543 2.42088 -0.004041 -0.001341 0.002267 5.40452 11.69466 4.55067 -0.002760 -0.003010 -0.002360 2.21261 9.31690 6.20679 0.017625 0.014933 -0.009442 2.05623 8.03665 4.08050 -0.001065 0.008609 0.008641 6.51866 11.65176 6.72746 0.010323 -0.005901 0.000300 7.53602 0.10568 7.74461 -0.001444 -0.001467 0.004521 3.62241 1.74725 8.50494 -0.008183 -0.004934 0.000616 2.59845 13.23880 7.49366 -0.011726 -0.005672 -0.003018 5.40930 6.22760 9.64762 0.008590 0.004578 0.001448 8.92491 3.33124 11.89679 -0.003968 0.003920 0.000463 10.28032 7.76049 0.77629 -0.000088 0.000909 0.008717 12.01842 9.50278 0.85966 -0.000793 0.002733 -0.004122 10.18727 11.51460 10.99461 0.005328 -0.004647 -0.003326 8.45690 9.76207 10.87637 -0.002250 -0.002272 -0.002809 1.25381 11.88692 0.10672 0.001724 0.001158 -0.001111 1.80924 12.57886 2.42847 0.006789 -0.002134 0.000523 11.07533 13.13499 3.23410 -0.007865 0.001224 0.005173 10.52063 12.34578 0.95910 0.001064 0.002452 -0.003771 1.47153 1.82906 7.59712 0.014417 0.007051 0.004034 10.91294 12.29347 7.69920 -0.002819 -0.000218 0.000852 9.78919 1.13088 11.92354 -0.004216 -0.001421 -0.001580 9.14140 1.91416 0.69273 -0.002625 0.000851 -0.001451 13.26611 2.68928 1.63405 0.002475 0.001510 0.003046 0.46888 1.85800 12.87942 0.005974 -0.001492 -0.001392 8.94048 4.10036 1.17228 0.001520 0.000965 -0.010219 7.03389 5.28347 2.22822 -0.002075 -0.001320 -0.003725 8.48771 4.16623 6.11798 -0.001885 -0.000671 -0.002140 10.38143 2.92968 5.05274 0.006035 -0.001649 0.002097 7.24164 9.14384 7.21187 0.002028 -0.000524 -0.000459 3.12471 6.19261 7.16474 0.000892 -0.001435 -0.003942 1.09220 10.19739 9.27692 -0.008908 -0.009596 -0.007550 13.40672 12.19841 9.92180 0.007562 -0.003276 0.001332 3.57617 0.31243 11.51696 -0.002042 -0.002606 -0.000866 4.73719 11.72861 11.00860 -0.003987 -0.000207 -0.001218 13.26108 3.37961 11.20388 0.001392 -0.004973 -0.001125 11.51754 3.45136 9.42999 -0.007595 0.000173 0.002034 1.16597 5.01825 6.89575 0.000434 -0.008211 0.002731 2.91697 4.38221 8.52186 0.012849 -0.002776 -0.003558 11.81560 7.32469 3.72567 -0.006531 -0.003866 0.008895 9.74267 8.45556 8.23315 0.002031 -0.003766 -0.002008 7.79656 10.69564 2.46902 -0.003927 -0.009216 -0.008904 6.39514 12.60540 1.73930 0.001758 -0.000006 0.001616 7.89809 1.42014 5.01504 -0.004128 0.013536 0.006666 9.30638 13.03757 5.75335 -0.011813 0.003334 -0.013298 4.06923 2.73171 3.07312 0.011170 -0.000767 -0.002278 2.86029 3.47361 1.01738 -0.014002 0.006781 0.007766 5.83683 1.51681 12.05559 -0.001345 -0.010071 -0.009550 7.06456 0.84220 0.60587 -0.003967 0.002801 0.003049 11.30435 6.62535 10.35731 -0.005600 -0.006855 -0.000515 3.72938 2.86605 12.23904 0.000326 -0.004933 0.009232 ----------------------------------------------------------------------------------- total drift: -0.037001 -0.029250 0.044668 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6499871317 eV energy without entropy= -1428.6980320654 energy(sigma->0) = -1428.66600211 d Force = 0.6146799E-04[ 0.413E-04, 0.817E-04] d Energy = 0.7257221E-04-0.111E-04 d Force =-0.1520232E+00[-0.152E+00,-0.152E+00] d Ewald =-0.1520233E+00 0.176E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.3189855E-03 (-0.1233055E-01) number of electron 692.0000088 magnetization augmentation part 29.5109181 magnetization free energy = -0.142865030998E+04 energy without entropy= -0.142869829081E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 2) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) :-0.1978869E-03 (-0.2612509E-03) number of electron 692.0000088 magnetization augmentation part 29.5111085 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9919 0.9919 free energy = -0.142865050786E+04 energy without entropy= -0.142869851514E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 3) --------------------------------------- eigenvalue-minimisations : 1060 total energy-change (2. order) : 0.1502143E-04 (-0.8132027E-05) number of electron 692.0000088 magnetization augmentation part 29.5109548 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4829 0.9979 1.9680 free energy = -0.142865049284E+04 energy without entropy= -0.142869846256E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 4) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) : 0.5077090E-06 (-0.3504789E-05) number of electron 692.0000088 magnetization augmentation part 29.5109548 magnetization free energy = -0.142865049233E+04 energy without entropy= -0.142869841875E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1549 2 -55.2493 3 -55.2655 4 -57.1715 5 -55.1130 6 -55.3178 7 -55.3341 8 -55.2190 9 -57.2583 10 -57.2775 11 -55.3698 12 -54.4551 13 -54.3331 14 -55.8856 15 -54.3880 16 -54.5045 17 -55.6894 18 -54.2676 19 -54.3698 20 -55.4128 21 -54.4217 22 -54.2616 23 -57.4333 24 -55.5395 25 -55.5330 26 -57.4695 27 -55.4370 28 -55.5434 29 -55.5119 30 -55.3590 31 -57.4096 32 -57.4519 33 -55.3251 34 -54.1347 35 -54.0819 36 -55.4463 37 -53.8966 38 -54.1552 39 -55.5867 40 -54.1540 41 -54.3218 42 -55.2694 43 -54.2833 44 -54.1429 45 -57.3203 46 -55.3489 47 -55.4285 48 -57.3124 49 -55.2975 50 -55.4992 51 -55.2715 52 -55.2179 53 -56.9545 54 -57.5117 55 -55.3820 56 -54.2129 57 -54.3022 58 -55.7118 59 -54.1863 60 -54.2831 61 -55.9894 62 -54.3983 63 -54.5699 64 -55.4125 65 -54.6725 66 -54.5149 67 -57.2299 68 -55.4038 69 -55.3981 70 -57.2860 71 -55.2398 72 -55.3419 73 -55.3936 74 -55.3240 75 -57.3317 76 -57.1766 77 -55.3237 78 -54.1867 79 -54.2391 80 -55.7625 81 -54.1497 82 -54.1989 83 -56.4681 84 -55.0560 85 -55.0450 86 -56.0631 87 -55.1975 88 -54.6367 89 -57.8853 90 -55.6134 91 -55.6187 92 -57.7321 93 -55.4255 94 -55.4530 95 -55.4355 96 -55.4139 97 -57.3584 98 -57.3054 99 -55.4516 100 -54.5520 101 -54.4362 102 -55.8765 103 -54.3240 104 -54.5297 105 -55.4681 106 -53.7965 107 -53.8582 108 -53.6525 109 -53.9822 110 -54.0556 111 -70.2746 112 -70.6351 113 -70.9143 114 -70.8797 115 -70.6995 116 -70.5760 117 -70.6042 118 -70.7045 119 -71.2009 120 -70.8059 121 -77.2744 122 -75.8442 123 -75.8183 124 -75.9596 125 -76.0134 126 -76.8722 127 -76.1066 128 -76.1900 129 -76.1473 130 -76.1556 131 -77.3052 132 -76.0970 133 -75.9484 134 -75.5346 135 -75.7672 136 -77.1939 137 -75.8599 138 -76.0190 139 -76.0131 140 -75.8852 141 -77.1366 142 -76.7047 143 -76.4575 144 -76.0700 145 -75.9969 146 -37.9684 147 -38.1285 148 -37.6404 149 -37.6441 150 -37.7679 151 -37.7821 152 -37.4799 153 -37.5248 154 -37.7592 155 -37.6638 156 -38.4090 157 -38.2202 158 -37.2912 159 -37.4159 160 -36.9774 161 -37.2976 162 -37.3431 163 -37.4355 164 -37.5868 165 -37.4515 166 -38.3025 167 -38.1393 168 -37.2435 169 -37.7231 170 -37.4151 171 -37.4461 172 -37.6376 173 -37.7311 174 -38.0351 175 -37.8684 176 -38.1804 177 -38.2710 178 -37.2794 179 -37.6925 180 -37.3839 181 -37.2105 182 -37.8947 183 -38.1223 184 -38.1958 185 -37.7520 186 -38.3372 187 -38.3692 188 -37.7137 189 -37.7548 190 -37.6117 191 -37.8246 192 -36.8899 193 -37.0559 194 -37.3338 195 -37.5785 196 -39.8464 197 -36.8070 E-fermi : -0.3990 XC(G=0): -7.3464 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9972 2.00000 2 -22.6729 2.00000 3 -22.6702 2.00000 4 -22.6287 2.00000 5 -22.6151 2.00000 6 -22.5788 2.00000 7 -22.5565 2.00000 8 -22.5381 2.00000 9 -22.4751 2.00000 10 -22.4472 2.00000 11 -22.4103 2.00000 12 -22.3983 2.00000 13 -22.3512 2.00000 14 -22.2961 2.00000 15 -22.2272 2.00000 16 -22.1045 2.00000 17 -22.0882 2.00000 18 -21.9818 2.00000 19 -21.9351 2.00000 20 -21.9062 2.00000 21 -21.8813 2.00000 22 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-0.007021 0.003415 12.54067 8.98710 10.08383 -0.001447 -0.002942 -0.000650 3.08946 6.31623 2.49558 0.003274 0.003219 -0.000348 3.32131 10.54128 0.60280 0.003039 -0.005581 0.001431 12.26590 11.53025 12.63217 0.001964 -0.000248 -0.012613 7.74606 1.06580 10.23718 -0.002885 -0.000098 0.005077 4.83036 3.84488 7.96521 -0.000600 0.005385 -0.004500 9.77042 5.79438 13.27773 0.005463 0.003361 0.007336 6.52880 8.46673 11.33462 -0.007831 0.012635 -0.001031 10.91075 2.79712 2.59778 0.012912 -0.006841 -0.007480 11.93901 11.34549 5.04505 0.002459 0.001093 0.001598 1.50690 1.25388 4.57053 0.003287 0.002847 -0.000189 10.33963 13.38282 10.30349 -0.001646 0.003030 -0.000077 2.29817 3.67651 10.96769 -0.000749 -0.003563 -0.001917 1.21569 1.00040 10.83051 0.004772 0.009225 0.006064 4.69195 4.46509 5.11387 -0.005730 -0.003242 -0.001851 8.17636 7.46802 4.89264 0.000273 0.002753 -0.001095 2.00262 8.14254 9.14785 0.008779 0.004584 -0.000927 5.90492 10.65505 9.35804 -0.000838 0.003920 0.004049 6.25651 1.45015 3.14701 -0.005048 0.017229 0.001801 10.53321 5.69211 9.01916 -0.001156 -0.000417 0.001713 13.03073 4.92503 5.20410 0.003450 -0.003618 -0.008936 8.77800 10.91507 6.95452 0.002693 -0.003314 -0.005332 10.24071 9.72929 2.73225 0.000093 -0.001116 0.000084 1.35826 9.93428 11.91428 0.000520 -0.003183 -0.001198 1.05570 5.30881 0.51712 -0.002193 -0.002977 0.000249 5.23440 10.42571 2.42127 -0.001969 -0.000811 -0.001160 5.40476 11.69482 4.55094 0.001657 0.001788 -0.002478 2.21241 9.31761 6.20691 0.008694 0.010092 -0.001807 2.05589 8.03742 4.08070 0.000822 0.008933 0.005591 6.51898 11.65190 6.72774 0.008969 -0.006919 0.000132 7.53619 0.10557 7.74488 0.001905 -0.000412 0.004742 3.62254 1.74736 8.50490 -0.005786 -0.004046 0.000685 2.59855 13.23914 7.49371 -0.006673 -0.004357 -0.002167 5.40994 6.22812 9.64724 0.005325 0.005125 -0.001271 8.92459 3.33139 11.89747 0.000712 -0.000180 0.003051 10.28024 7.76120 0.77659 -0.000935 0.004503 0.003685 12.01832 9.50334 0.85974 0.001295 0.002414 -0.000106 10.18815 11.51424 10.99369 0.006245 -0.000092 -0.004457 8.45771 9.76190 10.87555 -0.001415 -0.000618 -0.003481 1.25419 11.88689 0.10680 0.001461 0.001263 -0.001485 1.80941 12.57868 2.42861 0.007020 -0.001614 0.000369 11.07522 13.13495 3.23382 -0.003603 0.000379 0.002936 10.52090 12.34609 0.95854 0.005178 0.003053 -0.001304 1.47176 1.82885 7.59719 0.003579 -0.001426 0.003647 10.91266 12.29368 7.69902 -0.008442 -0.004689 0.000960 9.78882 1.13113 11.92337 -0.001216 -0.000868 -0.000408 9.14108 1.91430 0.69248 -0.000729 0.000580 -0.002735 13.26589 2.68921 1.63395 -0.000139 0.000798 0.001662 0.46869 1.85791 12.87932 0.002221 -0.000985 0.000869 8.94016 4.10050 1.17206 0.000835 0.000677 -0.008067 7.03356 5.28355 2.22799 -0.001683 -0.001422 -0.001841 8.48743 4.16636 6.11778 -0.001660 -0.000757 0.000500 10.38116 2.92993 5.05256 0.006318 -0.002322 0.001611 7.24138 9.14366 7.21180 0.006613 0.003250 0.000216 3.12440 6.19252 7.16437 0.000380 -0.002382 -0.004105 1.09168 10.19710 9.27676 -0.003783 -0.003451 -0.003764 13.40651 12.19810 9.92184 -0.006236 -0.002067 -0.000830 3.57596 0.31200 11.51689 -0.002644 0.000922 0.000255 4.73687 11.72851 11.00845 -0.001227 0.000690 0.000376 13.26160 3.37945 11.20377 0.000498 -0.005037 0.000607 11.51766 3.45156 9.43041 -0.004152 0.000522 0.001877 1.16591 5.01769 6.89523 -0.000482 -0.008055 0.002986 2.91726 4.38158 8.52101 0.006780 -0.004398 -0.002495 11.81534 7.32431 3.72575 -0.004509 -0.004515 0.004764 9.74274 8.45520 8.23330 0.000156 -0.002245 0.001305 7.79637 10.69572 2.46896 -0.002262 -0.004913 -0.003839 6.39543 12.60555 1.73938 -0.001147 -0.000604 -0.002472 7.89847 1.42022 5.01520 -0.004677 0.007005 0.001844 9.30626 13.03757 5.75334 0.001069 0.004631 0.005525 4.07022 2.73219 3.07359 0.008071 0.000996 0.002903 2.86033 3.47377 1.01819 -0.006963 0.002429 0.006937 5.83602 1.51618 12.05567 -0.003394 -0.007961 -0.005518 7.06452 0.84200 0.60577 -0.006233 0.004078 0.001630 11.30459 6.62470 10.35743 -0.003372 -0.003284 -0.000703 3.72879 2.86554 12.23971 -0.004342 -0.002019 0.003294 ----------------------------------------------------------------------------------- total drift: -0.027295 -0.030363 0.056595 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6504923333 eV energy without entropy= -1428.6984187536 energy(sigma->0) = -1428.66646781 d Force = 0.4799426E-03[ 0.262E-03, 0.698E-03] d Energy = 0.5052016E-03-0.253E-04 d Force = 0.4731601E+00[ 0.473E+00, 0.473E+00] d Ewald = 0.4731594E+00 0.702E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000505 1 .order -0.000480 -0.000698 -0.000262 (g-gl).g = 0.151E-02 g.g = 0.204E-02 gl.gl = 0.244E-02 g(Force) = 0.204E-02 g(Stress)= 0.000E+00 ortho = 0.346E-03 gamma = 0.61813 trial = 0.30992 opt step = 0.49551 (harmonic = 0.49551) maximal distance =0.00165264 next E = -1428.650545 (d E = -0.00056) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.4726021E-04 (-0.4471879E-02) number of electron 692.0000087 magnetization augmentation part 29.5106814 magnetization free energy = -0.142865054010E+04 energy without entropy= -0.142869845610E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 2) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) :-0.7576357E-04 (-0.9719598E-04) number of electron 692.0000087 magnetization augmentation part 29.5108238 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9664 0.9664 free energy = -0.142865061586E+04 energy without entropy= -0.142869853358E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 3) --------------------------------------- eigenvalue-minimisations : 796 total energy-change (2. order) : 0.5721900E-05 (-0.2541377E-05) number of electron 692.0000087 magnetization augmentation part 29.5108238 magnetization free energy = -0.142865061014E+04 energy without entropy= -0.142869851090E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1556 2 -55.2497 3 -55.2654 4 -57.1705 5 -55.1129 6 -55.3180 7 -55.3341 8 -55.2194 9 -57.2583 10 -57.2776 11 -55.3696 12 -54.4550 13 -54.3330 14 -55.8857 15 -54.3876 16 -54.5040 17 -55.6898 18 -54.2680 19 -54.3702 20 -55.4133 21 -54.4219 22 -54.2620 23 -57.4334 24 -55.5391 25 -55.5325 26 -57.4698 27 -55.4366 28 -55.5426 29 -55.5114 30 -55.3588 31 -57.4096 32 -57.4517 33 -55.3250 34 -54.1345 35 -54.0819 36 -55.4463 37 -53.8970 38 -54.1554 39 -55.5863 40 -54.1536 41 -54.3216 42 -55.2692 43 -54.2828 44 -54.1422 45 -57.3201 46 -55.3491 47 -55.4284 48 -57.3126 49 -55.2972 50 -55.4991 51 -55.2718 52 -55.2182 53 -56.9543 54 -57.5117 55 -55.3820 56 -54.2129 57 -54.3021 58 -55.7121 59 -54.1857 60 -54.2826 61 -55.9895 62 -54.3986 63 -54.5700 64 -55.4126 65 -54.6723 66 -54.5147 67 -57.2302 68 -55.4041 69 -55.3983 70 -57.2852 71 -55.2396 72 -55.3419 73 -55.3936 74 -55.3245 75 -57.3319 76 -57.1770 77 -55.3242 78 -54.1876 79 -54.2402 80 -55.7628 81 -54.1500 82 -54.1993 83 -56.4689 84 -55.0556 85 -55.0446 86 -56.0628 87 -55.1969 88 -54.6361 89 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167 -38.1410 168 -37.2429 169 -37.7227 170 -37.4139 171 -37.4449 172 -37.6372 173 -37.7314 174 -38.0357 175 -37.8677 176 -38.1814 177 -38.2715 178 -37.2785 179 -37.6961 180 -37.3844 181 -37.2111 182 -37.8947 183 -38.1212 184 -38.1956 185 -37.7509 186 -38.3378 187 -38.3702 188 -37.7125 189 -37.7554 190 -37.6100 191 -37.8296 192 -36.8912 193 -37.0538 194 -37.3322 195 -37.5778 196 -39.8456 197 -36.8080 E-fermi : -0.3989 XC(G=0): -7.3464 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9969 2.00000 2 -22.6737 2.00000 3 -22.6695 2.00000 4 -22.6291 2.00000 5 -22.6170 2.00000 6 -22.5782 2.00000 7 -22.5579 2.00000 8 -22.5367 2.00000 9 -22.4757 2.00000 10 -22.4464 2.00000 11 -22.4103 2.00000 12 -22.3972 2.00000 13 -22.3510 2.00000 14 -22.2968 2.00000 15 -22.2268 2.00000 16 -22.1046 2.00000 17 -22.0876 2.00000 18 -21.9800 2.00000 19 -21.9354 2.00000 20 -21.9060 2.00000 21 -21.8812 2.00000 22 -21.8638 2.00000 23 -21.7956 2.00000 24 -21.7412 2.00000 25 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-0.005163 8.45820 9.76179 10.87506 -0.000449 0.000325 -0.004169 1.25442 11.88688 0.10685 0.001374 0.001411 -0.001485 1.80951 12.57857 2.42870 0.007066 -0.001321 0.000360 11.07515 13.13493 3.23365 -0.001196 0.000054 0.001901 10.52105 12.34627 0.95820 0.007356 0.003589 -0.000113 1.47189 1.82872 7.59723 -0.002458 -0.006364 0.003584 10.91249 12.29382 7.69891 -0.011712 -0.007116 0.000969 9.78860 1.13128 11.92326 0.000533 -0.000411 0.000345 9.14088 1.91439 0.69234 0.000339 0.000504 -0.003543 13.26576 2.68918 1.63389 -0.001489 0.000500 0.001232 0.46858 1.85785 12.87926 0.000291 -0.000721 0.002201 8.93996 4.10059 1.17192 0.000313 0.000566 -0.006668 7.03335 5.28361 2.22785 -0.001321 -0.001578 -0.000486 8.48726 4.16644 6.11766 -0.001604 -0.000765 0.002264 10.38100 2.93008 5.05245 0.006585 -0.002812 0.001469 7.24123 9.14355 7.21176 0.009397 0.005626 0.000728 3.12422 6.19247 7.16415 0.000193 -0.002827 -0.004255 1.09136 10.19693 9.27666 -0.000921 0.000268 -0.001322 13.40638 12.19791 9.92187 -0.013940 -0.001480 -0.001873 3.57584 0.31174 11.51684 -0.003102 0.003033 0.001178 4.73667 11.72846 11.00836 0.000487 0.001174 0.001552 13.26191 3.37936 11.20370 0.000181 -0.005201 0.001507 11.51772 3.45167 9.43066 -0.002187 0.000686 0.002108 1.16587 5.01735 6.89492 -0.000908 -0.008309 0.003051 2.91742 4.38120 8.52050 0.003310 -0.005853 -0.001985 11.81519 7.32408 3.72579 -0.003403 -0.004972 0.002449 9.74278 8.45499 8.23339 -0.000853 -0.001452 0.003283 7.79625 10.69577 2.46893 -0.001256 -0.002663 -0.000841 6.39561 12.60564 1.73942 -0.002731 -0.000872 -0.004864 7.89870 1.42027 5.01530 -0.004772 0.003050 -0.000927 9.30619 13.03757 5.75334 0.008404 0.005332 0.016440 4.07081 2.73248 3.07388 0.006570 0.002286 0.006054 2.86036 3.47387 1.01868 -0.002665 -0.000082 0.006778 5.83553 1.51580 12.05572 -0.004770 -0.007082 -0.003163 7.06449 0.84189 0.60570 -0.007397 0.004632 0.000930 11.30473 6.62431 10.35750 -0.002261 -0.001167 -0.000987 3.72843 2.86523 12.24011 -0.007350 -0.000586 0.000162 ----------------------------------------------------------------------------------- total drift: -0.032124 -0.032946 0.038252 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6506101429 eV energy without entropy= -1428.6985108972 energy(sigma->0) = -1428.66657706 d Force = 0.1049333E-03[ 0.532E-04, 0.157E-03] d Energy = 0.1178096E-03-0.129E-04 d Force = 0.2833710E+00[ 0.283E+00, 0.283E+00] d Ewald = 0.2833709E+00 0.509E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.244 2 0.700 1.506 0.037 2.244 3 0.700 1.498 0.037 2.234 4 0.696 1.443 0.092 2.230 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 1.509 0.032 2.233 14 0.689 1.455 0.057 2.200 15 0.695 1.510 0.032 2.237 16 0.696 1.499 0.033 2.228 17 0.688 1.459 0.055 2.202 18 0.696 1.504 0.032 2.232 19 0.695 1.495 0.032 2.222 20 0.683 1.489 0.046 2.218 21 0.697 1.502 0.033 2.232 22 0.699 1.513 0.033 2.245 23 0.698 1.444 0.091 2.233 24 0.700 1.506 0.038 2.243 25 0.700 1.511 0.038 2.249 26 0.698 1.452 0.092 2.241 27 0.696 1.492 0.033 2.221 28 0.700 1.508 0.038 2.246 29 0.701 1.510 0.038 2.249 30 0.697 1.491 0.033 2.221 31 0.698 1.447 0.091 2.236 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 2.239 36 0.689 1.453 0.054 2.196 37 0.698 1.507 0.032 2.237 38 0.694 1.496 0.032 2.223 39 0.689 1.451 0.055 2.195 40 0.694 1.499 0.031 2.225 41 0.695 1.489 0.032 2.216 42 0.682 1.485 0.046 2.213 43 0.699 1.501 0.033 2.233 44 0.698 1.512 0.033 2.242 45 0.700 1.455 0.092 2.247 46 0.701 1.520 0.039 2.260 47 0.698 1.498 0.037 2.232 48 0.695 1.434 0.090 2.219 49 0.694 1.491 0.033 2.218 50 0.698 1.494 0.037 2.229 51 0.703 1.519 0.039 2.261 52 0.697 1.496 0.033 2.226 53 0.696 1.458 0.092 2.247 54 0.657 1.364 0.059 2.079 55 0.680 1.472 0.045 2.197 56 0.694 1.496 0.032 2.222 57 0.693 1.506 0.032 2.231 58 0.686 1.451 0.054 2.191 59 0.695 1.501 0.032 2.228 60 0.694 1.494 0.032 2.220 61 0.686 1.446 0.055 2.188 62 0.693 1.504 0.031 2.228 63 0.697 1.487 0.033 2.216 64 0.680 1.482 0.046 2.207 65 0.696 1.492 0.033 2.221 66 0.694 1.504 0.032 2.230 67 0.695 1.431 0.090 2.217 68 0.697 1.492 0.036 2.225 69 0.700 1.509 0.038 2.246 70 0.700 1.452 0.092 2.244 71 0.696 1.494 0.033 2.224 72 0.702 1.511 0.038 2.251 73 0.698 1.504 0.037 2.239 74 0.695 1.483 0.032 2.210 75 0.695 1.436 0.089 2.220 76 0.697 1.443 0.091 2.231 77 0.681 1.477 0.045 2.203 78 0.696 1.502 0.033 2.231 79 0.694 1.510 0.033 2.237 80 0.685 1.444 0.053 2.182 81 0.695 1.501 0.032 2.227 82 0.695 1.490 0.032 2.217 83 0.703 1.434 0.076 2.214 84 0.674 1.492 0.031 2.197 85 0.696 1.477 0.031 2.204 86 0.683 1.482 0.047 2.212 87 0.702 1.480 0.033 2.215 88 0.704 1.502 0.031 2.237 89 0.699 1.443 0.090 2.233 90 0.700 1.517 0.038 2.256 91 0.698 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 1.512 0.038 2.253 96 0.697 1.496 0.033 2.226 97 0.698 1.449 0.091 2.238 98 0.699 1.442 0.092 2.233 99 0.682 1.492 0.047 2.220 100 0.695 1.493 0.033 2.221 101 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 1.501 0.033 2.230 105 0.688 1.452 0.055 2.194 106 0.697 1.501 0.032 2.230 107 0.696 1.487 0.033 2.216 108 0.696 1.499 0.033 2.227 109 0.695 1.492 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 2.229 0.032 3.228 113 0.966 2.236 0.032 3.235 114 0.965 2.225 0.031 3.222 115 0.966 2.232 0.032 3.230 116 0.960 2.217 0.030 3.208 117 0.965 2.232 0.032 3.228 118 0.963 2.219 0.031 3.213 119 0.966 2.227 0.031 3.224 120 0.966 2.243 0.033 3.241 121 1.244 2.932 0.022 4.198 122 1.277 2.880 0.023 4.180 123 1.276 2.877 0.023 4.176 124 1.279 2.871 0.024 4.173 125 1.278 2.875 0.024 4.177 126 1.248 2.912 0.021 4.181 127 1.281 2.869 0.025 4.175 128 1.278 2.882 0.024 4.184 129 1.280 2.876 0.024 4.181 130 1.279 2.874 0.024 4.177 131 1.244 2.922 0.021 4.188 132 1.276 2.887 0.023 4.186 133 1.280 2.869 0.024 4.174 134 1.277 2.885 0.023 4.185 135 1.278 2.868 0.022 4.167 136 1.250 2.902 0.019 4.171 137 1.281 2.870 0.025 4.176 138 1.276 2.886 0.023 4.185 139 1.276 2.879 0.023 4.178 140 1.281 2.875 0.024 4.180 141 1.247 2.926 0.022 4.195 142 1.273 2.889 0.023 4.185 143 1.281 2.870 0.024 4.175 144 1.276 2.879 0.023 4.178 145 1.280 2.880 0.024 4.184 146 0.162 0.002 0.000 0.164 147 0.162 0.002 0.000 0.164 148 0.165 0.002 0.000 0.167 149 0.164 0.002 0.000 0.166 150 0.164 0.002 0.000 0.166 151 0.165 0.002 0.000 0.167 152 0.164 0.002 0.000 0.166 153 0.164 0.002 0.000 0.167 154 0.166 0.002 0.000 0.168 155 0.165 0.002 0.000 0.167 156 0.163 0.002 0.000 0.165 157 0.161 0.002 0.000 0.164 158 0.165 0.002 0.000 0.167 159 0.165 0.002 0.000 0.167 160 0.162 0.002 0.000 0.164 161 0.164 0.002 0.000 0.166 162 0.163 0.002 0.000 0.165 163 0.163 0.002 0.000 0.166 164 0.165 0.002 0.000 0.168 165 0.164 0.002 0.000 0.166 166 0.163 0.002 0.000 0.165 167 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 0.161 0.002 0.000 0.164 186 0.162 0.002 0.000 0.164 187 0.162 0.002 0.000 0.164 188 0.164 0.002 0.000 0.166 189 0.164 0.002 0.000 0.166 190 0.164 0.002 0.000 0.167 191 0.165 0.002 0.000 0.168 192 0.162 0.002 0.000 0.164 193 0.165 0.002 0.000 0.168 194 0.166 0.002 0.000 0.169 195 0.165 0.002 0.000 0.167 196 0.152 0.004 0.000 0.157 197 0.164 0.002 0.000 0.166 -------------------------------------------------- tot 126.35 257.76 6.08 390.18 total amount of memory used by VASP MPI-rank0 691458. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 25578. 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): 7324.434 User time (sec): 7310.420 System time (sec): 14.014 Elapsed time (sec): 7323.441 Maximum memory used (kb): 1567772. Average memory used (kb): N/A Minor page faults: 2973002 Major page faults: 0 Voluntary context switches: 73114