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 19:38:02 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 1.22 111 1.39 2 1.49 2 0.022 0.497 0.925- 8 1.39 3 1.40 1 1.49 3 0.029 0.591 0.882- 5 1.39 2 1.40 4 1.50 4 0.948 0.600 0.806- 123 1.23 111 1.40 3 1.50 5 0.097 0.661 0.915- 146 1.09 3 1.39 6 1.39 6 0.157 0.630 0.993- 5 1.39 7 1.40 10 1.48 7 0.152 0.535 0.034- 8 1.39 6 1.40 9 1.49 8 0.084 0.464 0.001- 147 1.09 7 1.39 2 1.39 9 0.215 0.532 0.124- 124 1.22 112 1.42 7 1.49 10 0.224 0.692 0.055- 125 1.22 112 1.43 6 1.48 11 0.272 0.673 0.231- 12 1.39 16 1.41 112 1.43 12 0.341 0.749 0.241- 148 1.09 11 1.39 13 1.40 13 0.347 0.802 0.330- 149 1.09 14 1.40 12 1.40 14 0.284 0.777 0.408- 121 1.38 13 1.40 15 1.40 15 0.215 0.700 0.398- 150 1.09 16 1.39 14 1.40 16 0.209 0.648 0.310- 151 1.09 15 1.39 11 1.41 17 0.331 0.911 0.521- 121 1.39 22 1.39 18 1.39 18 0.435 0.918 0.523- 152 1.09 17 1.39 19 1.40 19 0.478 0.002 0.566- 153 1.09 18 1.40 20 1.40 20 0.418 0.077 0.605- 19 1.40 21 1.40 113 1.42 21 0.314 0.070 0.599- 154 1.09 22 1.38 20 1.40 22 0.272 0.987 0.557- 155 1.09 21 1.38 17 1.39 23 0.533 0.153 0.731- 127 1.22 113 1.42 24 1.49 24 0.542 0.255 0.773- 30 1.39 25 1.40 23 1.49 25 0.471 0.315 0.728- 27 1.39 24 1.40 26 1.48 26 0.420 0.256 0.651- 128 1.23 113 1.41 25 1.48 27 0.455 0.414 0.754- 156 1.09 25 1.39 28 1.39 28 0.520 0.450 0.826- 27 1.39 29 1.40 32 1.49 29 0.593 0.390 0.869- 30 1.39 28 1.40 31 1.48 30 0.606 0.290 0.846- 157 1.09 29 1.39 24 1.39 31 0.656 0.453 0.933- 129 1.22 114 1.42 29 1.48 32 0.534 0.553 0.862- 130 1.22 114 1.42 28 1.49 33 0.688 0.636 0.932- 34 1.40 38 1.41 114 1.43 34 0.762 0.631 0.004- 158 1.09 35 1.39 33 1.40 35 0.836 0.703 0.006- 159 1.09 34 1.39 36 1.40 36 0.833 0.782 0.939- 35 1.40 126 1.40 37 1.40 37 0.756 0.790 0.870- 160 1.09 38 1.39 36 1.40 38 0.684 0.716 0.866- 161 1.09 37 1.39 33 1.41 39 0.934 0.889 0.032- 126 1.39 40 1.40 44 1.40 40 0.033 0.899 0.059- 162 1.09 39 1.40 41 1.41 41 0.057 0.928 0.156- 163 1.09 42 1.40 40 1.41 42 0.981 0.950 0.222- 41 1.40 43 1.40 115 1.43 43 0.881 0.948 0.191- 164 1.09 44 1.39 42 1.40 44 0.858 0.917 0.096- 165 1.09 43 1.39 39 1.40 45 0.932 0.914 0.393- 132 1.22 115 1.41 46 1.47 46 0.936 0.967 0.488- 52 1.39 47 1.40 45 1.47 47 0.014 0.036 0.483- 49 1.40 46 1.40 48 1.51 48 0.050 0.040 0.377- 133 1.22 115 1.42 47 1.51 49 0.045 0.087 0.567- 166 1.09 47 1.40 50 1.40 50 0.989 0.072 0.652- 51 1.39 49 1.40 54 1.53 51 0.902 0.015 0.651- 50 1.39 52 1.39 53 1.48 52 0.875 0.957 0.570- 167 1.09 46 1.39 51 1.39 53 0.851 0.023 0.747- 134 1.23 116 1.40 51 1.48 54 0.004 0.111 0.757- 136 1.43 116 1.49 50 1.53 84 1.58 55 0.885 0.109 0.907- 56 1.41 60 1.41 116 1.43 56 0.785 0.110 0.937- 168 1.09 57 1.40 55 1.41 57 0.758 0.143 0.031- 169 1.09 58 1.40 56 1.40 58 0.830 0.178 0.097- 131 1.39 59 1.40 57 1.40 59 0.930 0.175 0.069- 170 1.09 58 1.40 60 1.40 60 0.958 0.141 0.976- 171 1.09 59 1.40 55 1.41 61 0.727 0.251 0.227- 131 1.38 62 1.40 66 1.41 62 0.656 0.299 0.168- 172 1.09 63 1.40 61 1.40 63 0.577 0.350 0.212- 173 1.09 62 1.40 64 1.40 64 0.567 0.353 0.315- 63 1.40 65 1.40 117 1.44 65 0.638 0.304 0.374- 174 1.10 66 1.39 64 1.40 66 0.716 0.253 0.331- 175 1.09 65 1.39 61 1.41 67 0.402 0.399 0.401- 137 1.21 117 1.43 68 1.51 68 0.381 0.484 0.472- 74 1.40 69 1.40 67 1.51 69 0.464 0.547 0.471- 71 1.40 68 1.40 70 1.48 70 0.534 0.511 0.395- 138 1.22 117 1.40 69 1.48 71 0.475 0.627 0.535- 176 1.09 72 1.39 69 1.40 72 0.395 0.643 0.599- 71 1.39 73 1.40 76 1.49 73 0.309 0.585 0.596- 72 1.40 74 1.40 75 1.49 74 0.300 0.503 0.533- 177 1.09 68 1.40 73 1.40 75 0.235 0.631 0.664- 139 1.23 118 1.42 73 1.49 76 0.381 0.724 0.672- 140 1.22 118 1.43 72 1.49 77 0.227 0.801 0.744- 78 1.40 82 1.41 118 1.43 78 0.126 0.812 0.723- 178 1.09 79 1.39 77 1.40 79 0.076 0.899 0.750- 179 1.08 78 1.39 80 1.40 80 0.129 0.979 0.790- 136 1.40 79 1.40 81 1.40 81 0.227 0.965 0.818- 180 1.09 82 1.40 80 1.40 82 0.276 0.876 0.797- 181 1.09 81 1.40 77 1.41 83 0.111 0.271 0.747- 135 1.24 88 1.46 84 1.52 84 0.007 0.228 0.758- 182 1.11 85 1.50 83 1.52 54 1.58 85 0.933 0.267 0.684- 183 1.09 86 1.36 84 1.50 86 0.963 0.320 0.604- 85 1.36 119 1.42 87 1.45 87 0.067 0.336 0.584- 184 1.09 88 1.36 86 1.45 88 0.138 0.311 0.650- 185 1.09 87 1.36 83 1.46 89 0.822 0.436 0.589- 142 1.23 119 1.41 90 1.47 90 0.807 0.519 0.521- 96 1.39 91 1.41 89 1.47 91 0.855 0.498 0.431- 93 1.40 90 1.41 92 1.48 92 0.913 0.406 0.445- 143 1.22 119 1.44 91 1.48 93 0.846 0.560 0.348- 186 1.09 94 1.39 91 1.40 94 0.789 0.645 0.364- 93 1.39 95 1.40 98 1.49 95 0.751 0.669 0.457- 96 1.39 94 1.40 97 1.48 96 0.756 0.607 0.539- 187 1.09 90 1.39 95 1.39 97 0.693 0.762 0.448- 144 1.23 120 1.41 95 1.48 98 0.750 0.718 0.291- 145 1.22 120 1.42 94 1.49 99 0.640 0.868 0.308- 104 1.40 100 1.40 120 1.42 100 0.581 0.860 0.223- 188 1.09 101 1.40 99 1.40 101 0.522 0.939 0.192- 189 1.09 100 1.40 102 1.40 102 0.522 0.027 0.248- 141 1.37 103 1.40 101 1.40 103 0.584 0.037 0.330- 190 1.09 104 1.38 102 1.40 104 0.643 0.958 0.360- 191 1.09 103 1.38 99 1.40 105 0.414 0.128 0.144- 141 1.39 106 1.40 110 1.40 106 0.326 0.182 0.152- 192 1.10 107 1.40 105 1.40 107 0.279 0.213 0.066- 193 1.09 106 1.40 108 1.40 108 0.318 0.189 0.972- 197 1.09 109 1.39 107 1.40 109 0.406 0.135 0.966- 194 1.09 108 1.39 110 1.40 110 0.455 0.105 0.052- 195 1.09 109 1.40 105 1.40 111 0.895 0.511 0.813- 196 1.03 1 1.39 4 1.40 112 0.252 0.630 0.136- 9 1.42 10 1.43 11 1.43 113 0.459 0.160 0.656- 26 1.41 20 1.42 23 1.42 114 0.624 0.552 0.918- 32 1.42 31 1.42 33 1.43 115 0.994 0.966 0.326- 45 1.41 48 1.42 42 1.43 116 0.912 0.078 0.809- 53 1.40 55 1.43 54 1.49 117 0.499 0.418 0.363- 70 1.40 67 1.43 64 1.44 118 0.280 0.718 0.704- 75 1.42 76 1.43 77 1.43 119 0.894 0.374 0.545- 89 1.41 86 1.42 92 1.44 120 0.691 0.785 0.346- 97 1.41 99 1.42 98 1.42 121 0.281 0.824 0.499- 14 1.38 17 1.39 122 0.904 0.362 0.899- 1 1.22 123 0.930 0.667 0.748- 4 1.23 124 0.230 0.463 0.181- 9 1.22 125 0.247 0.779 0.045- 10 1.22 126 0.910 0.852 0.938- 39 1.39 36 1.40 127 0.576 0.078 0.756- 23 1.22 128 0.356 0.284 0.592- 26 1.23 129 0.725 0.426 0.986- 31 1.22 130 0.481 0.625 0.846- 32 1.22 131 0.812 0.206 0.194- 61 1.38 58 1.39 132 0.887 0.838 0.375- 45 1.22 133 0.112 0.094 0.340- 48 1.22 134 0.768 0.988 0.765- 53 1.23 135 0.167 0.276 0.819- 83 1.24 136 0.092 0.075 0.805- 80 1.40 54 1.43 137 0.350 0.329 0.380- 67 1.21 138 0.607 0.553 0.362- 70 1.22 139 0.151 0.601 0.679- 75 1.23 140 0.441 0.787 0.697- 76 1.22 141 0.460 0.107 0.234- 102 1.37 105 1.39 142 0.781 0.421 0.669- 89 1.23 143 0.969 0.364 0.387- 92 1.22 144 0.652 0.808 0.515- 97 1.23 145 0.760 0.719 0.202- 98 1.22 146 0.100 0.736 0.885- 5 1.09 147 0.077 0.391 0.035- 8 1.09 148 0.388 0.769 0.179- 12 1.09 149 0.400 0.863 0.337- 13 1.09 150 0.165 0.684 0.460- 15 1.09 151 0.154 0.589 0.301- 16 1.09 152 0.482 0.859 0.497- 18 1.09 153 0.558 0.007 0.572- 19 1.09 154 0.268 0.128 0.631- 21 1.09 155 0.192 0.976 0.556- 22 1.09 156 0.399 0.460 0.719- 27 1.09 157 0.664 0.245 0.880- 30 1.09 158 0.764 0.571 0.058- 34 1.09 159 0.893 0.700 0.063- 35 1.09 160 0.753 0.853 0.820- 37 1.09 161 0.624 0.723 0.812- 38 1.09 162 0.093 0.879 0.008- 40 1.09 163 0.134 0.931 0.180- 41 1.09 164 0.822 0.970 0.241- 43 1.09 165 0.781 0.911 0.073- 44 1.09 166 0.110 0.136 0.565- 49 1.09 167 0.811 0.907 0.572- 52 1.09 168 0.728 0.083 0.886- 56 1.09 169 0.680 0.140 0.053- 57 1.09 170 0.986 0.199 0.122- 59 1.09 171 0.036 0.138 0.957- 60 1.09 172 0.666 0.302 0.088- 62 1.09 173 0.524 0.389 0.165- 63 1.09 174 0.631 0.307 0.455- 65 1.10 175 0.772 0.215 0.377- 66 1.09 176 0.539 0.676 0.536- 71 1.09 177 0.234 0.457 0.532- 74 1.09 178 0.083 0.753 0.689- 78 1.09 179 0.997 0.901 0.738- 79 1.08 180 0.267 0.024 0.857- 81 1.09 181 0.353 0.867 0.819- 82 1.09 182 0.982 0.250 0.833- 84 1.11 183 0.854 0.254 0.699- 85 1.09 184 0.088 0.372 0.514- 87 1.09 185 0.216 0.327 0.637- 88 1.09 186 0.878 0.541 0.276- 93 1.09 187 0.723 0.625 0.610- 96 1.09 188 0.579 0.790 0.182- 100 1.09 189 0.473 0.931 0.128- 101 1.09 190 0.583 0.106 0.372- 103 1.09 191 0.690 0.965 0.425- 104 1.09 192 0.297 0.201 0.226- 106 1.10 193 0.210 0.256 0.071- 107 1.09 194 0.437 0.114 0.895- 109 1.09 195 0.525 0.064 0.046- 110 1.09 196 0.837 0.492 0.768- 111 1.03 197 0.279 0.214 0.906- 108 1.09 LATTYP: Found a simple tetragonal cell. ALAT = 13.4707392100 C/A-ratio = 1.0050000003 Lattice vectors: A1 = ( 13.4707392100, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 13.4707392100, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 13.5380929100) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2456.6334 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 position of ions in fractional coordinates (direct lattice) 0.935426460 0.444795140 0.880960490 0.022036870 0.496575890 0.925340940 0.028542860 0.591183580 0.882433970 0.948328450 0.599819850 0.805937660 0.097069380 0.661163530 0.914935660 0.157325370 0.630232680 0.992739680 0.151845360 0.534906930 0.034217540 0.084451040 0.464255390 0.000978570 0.215108740 0.532448060 0.124475840 0.223812880 0.691737430 0.055218590 0.271685970 0.673033510 0.230871560 0.340969930 0.749103620 0.241371820 0.347233470 0.801948250 0.330284710 0.283817050 0.777092650 0.408136830 0.214897440 0.699871260 0.398212490 0.208834750 0.647897320 0.309917220 0.331490950 0.910864640 0.520869890 0.434536350 0.918442680 0.523156840 0.477730300 0.002320700 0.565666040 0.417599170 0.077117060 0.604737870 0.314204110 0.070052990 0.599137800 0.271551920 0.986757350 0.556918650 0.533121080 0.153082990 0.730598330 0.541851940 0.254727540 0.773099330 0.470511740 0.315118370 0.727933620 0.419636200 0.256014000 0.650693990 0.455252220 0.413861080 0.754217210 0.520143370 0.449693480 0.825895670 0.592962030 0.389860920 0.869206250 0.605661530 0.290092370 0.846109620 0.656305150 0.453229350 0.932602040 0.534420060 0.553069180 0.861918790 0.687520410 0.635695720 0.932002740 0.762112120 0.631264910 0.004184600 0.835648790 0.703459810 0.006317950 0.833323840 0.781765930 0.938857450 0.756356930 0.789559010 0.870066680 0.683557630 0.716431050 0.866186570 0.933937150 0.888808300 0.031519630 0.033375140 0.898642470 0.059351840 0.057020940 0.928143340 0.156172610 0.980513640 0.950305520 0.222417110 0.881464760 0.948422180 0.190530810 0.857782740 0.916651540 0.096085380 0.932201430 0.914439720 0.392747500 0.936152090 0.967462640 0.487786810 0.014336000 0.035820470 0.482939480 0.050096570 0.039765550 0.377137250 0.045452160 0.087109250 0.567119580 0.988501910 0.071776040 0.652470790 0.902156980 0.015011310 0.650673530 0.875011130 0.956927880 0.569834230 0.850639500 0.022802360 0.746822100 0.003510000 0.110848800 0.757432520 0.885209120 0.109437590 0.906994820 0.785034370 0.110389420 0.936549010 0.757991490 0.143339370 0.030832660 0.830145720 0.177816650 0.096703120 0.929972490 0.175442980 0.068831550 0.957610730 0.140618670 0.975568750 0.726628660 0.251280160 0.227429310 0.656273040 0.299112900 0.167857490 0.577054570 0.349685460 0.211799250 0.567448910 0.352800280 0.314738240 0.637535150 0.303747830 0.374061260 0.716296740 0.252893790 0.331048310 0.401591180 0.399244680 0.401313690 0.381199510 0.483938740 0.471708690 0.463583390 0.547298180 0.470987030 0.533557470 0.511040730 0.394574650 0.474534670 0.627435680 0.535406640 0.395167570 0.642854790 0.599234970 0.309495970 0.584580320 0.596334200 0.300118950 0.502699170 0.533400870 0.235112990 0.630962330 0.663842460 0.380515290 0.724459790 0.671656510 0.227372240 0.800995040 0.743619090 0.126127000 0.812432800 0.723466420 0.076437970 0.899223730 0.749562870 0.128666130 0.979394810 0.789663980 0.227396570 0.964801400 0.818404180 0.276219410 0.875951970 0.797374260 0.110743330 0.270685840 0.746540900 0.006848910 0.227747360 0.757740310 0.932943180 0.266816050 0.684360540 0.962543830 0.319792250 0.604314120 0.067145250 0.336461030 0.583786000 0.138067220 0.310945680 0.650132350 0.822348440 0.435887880 0.588615100 0.806982130 0.519445200 0.520653700 0.854909440 0.498235380 0.430677610 0.913401180 0.405890930 0.444636400 0.845707560 0.559531320 0.347925080 0.789406910 0.644653360 0.363890510 0.750590570 0.669320160 0.456816900 0.756338740 0.607261510 0.538592610 0.692991430 0.761977060 0.447551200 0.749844410 0.717647930 0.291225950 0.639647880 0.868236890 0.307784470 0.580671790 0.859886300 0.222766680 0.521643110 0.939345970 0.192277480 0.521867490 0.027413900 0.247821150 0.584202880 0.036775300 0.330375030 0.643165780 0.958099600 0.360015030 0.414425320 0.128402490 0.144293630 0.326175740 0.182404700 0.152097330 0.278570280 0.212933160 0.065570710 0.317623900 0.189304730 0.972349680 0.405563970 0.134969420 0.966376350 0.455426110 0.105013980 0.051990130 0.895383400 0.511091910 0.812960570 0.252251870 0.630319570 0.136282530 0.459248280 0.159535150 0.655722400 0.623753030 0.552495530 0.917665810 0.993923450 0.966204920 0.326245590 0.911808160 0.078195710 0.809400920 0.498858600 0.418067770 0.363492960 0.279716910 0.717623140 0.703840910 0.894298140 0.373909040 0.544583290 0.691179660 0.785234870 0.346394050 0.280895110 0.823681900 0.498724040 0.903856320 0.361523930 0.899213650 0.930229890 0.667135860 0.747768070 0.230064100 0.463255750 0.181150670 0.246684830 0.778826880 0.044915340 0.909766460 0.851875570 0.938355940 0.576435440 0.077755880 0.755840240 0.356082620 0.283958350 0.592120360 0.724528030 0.426394910 0.985842800 0.481414460 0.625021150 0.846397230 0.811824810 0.205604990 0.194177230 0.886928000 0.837737030 0.374858130 0.111566840 0.094479960 0.339787860 0.768334860 0.988341980 0.765453690 0.167303870 0.276142410 0.818582190 0.091566990 0.075127890 0.804754270 0.349691070 0.328786900 0.379966300 0.607390240 0.552513920 0.361787880 0.150540700 0.601268700 0.679498110 0.440902760 0.786730420 0.696960290 0.460335110 0.106959590 0.233621940 0.781218920 0.420577610 0.668682600 0.969249210 0.364177920 0.387004470 0.651719120 0.807844540 0.514726350 0.760326950 0.719033330 0.201564200 0.100198120 0.735980160 0.884711290 0.077361050 0.391016900 0.034632100 0.388166380 0.769238430 0.179012880 0.399735750 0.862967100 0.337351400 0.164562970 0.683717240 0.459501430 0.153899070 0.589151130 0.301317750 0.482300720 0.858624000 0.497452090 0.558189460 0.006542720 0.572069430 0.267888700 0.128127370 0.630739600 0.191575650 0.976131640 0.556387250 0.398608730 0.459749790 0.719272960 0.663502030 0.244950290 0.880256660 0.763802180 0.571151240 0.057726400 0.893239600 0.700128360 0.062958620 0.753049690 0.852623370 0.819690590 0.623907990 0.723104980 0.811996790 0.092547830 0.879436420 0.007624790 0.134382850 0.930625780 0.179849120 0.822258040 0.970069250 0.241233740 0.780609860 0.911442280 0.072558010 0.109553160 0.136289380 0.564820430 0.810952380 0.907335760 0.572150930 0.728127050 0.082784630 0.886285790 0.680237480 0.140436120 0.052855400 0.986289760 0.199109020 0.121996670 0.036113280 0.137858710 0.956585530 0.665992690 0.301958100 0.087833480 0.523818380 0.389416170 0.165449260 0.630889070 0.307303990 0.454807200 0.771884250 0.215431780 0.376513710 0.539407070 0.675759580 0.536016010 0.233698930 0.456811990 0.532070360 0.083457010 0.752968770 0.689494000 0.997065350 0.900882520 0.737673220 0.266624260 0.024349220 0.856680240 0.353409830 0.867175770 0.819042520 0.982073180 0.249930000 0.832661710 0.854476090 0.254399060 0.699423210 0.087517010 0.371953690 0.513942920 0.216214720 0.326991120 0.636903460 0.878043410 0.541056160 0.276070660 0.722834710 0.625468730 0.609963470 0.579165000 0.790215960 0.181687480 0.472976030 0.930832920 0.128280920 0.583092930 0.106244420 0.371513230 0.689997870 0.965137500 0.425440940 0.297294360 0.200712320 0.225500240 0.210241730 0.256036790 0.071272400 0.436647100 0.114410140 0.894527590 0.524948360 0.064130360 0.046266290 0.837135350 0.492384710 0.767742270 0.279173730 0.213553560 0.905582140 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 91 92 92 93 93 94 94 95 95 96 96 97 97 98 98 99 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 118 118 119 119 120 120 121 121 122 122 123 123 124 124 125 125 126 126 127 127 128 128 129 129 130 130 131 131 132 132 133 133 134 134 135 135 136 136 137 137 138 138 139 139 140 140 141 141 142 142 143 143 144 144 145 145 146 146 147 147 148 148 149 149 150 150 151 151 152 152 153 153 154 154 155 155 156 156 157 157 158 158 159 159 160 160 161 161 162 162 163 163 164 164 165 165 166 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Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.074234976 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 1.000000000 Length of vectors 0.074234976 0.074234976 0.073865648 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 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, 8.64, 8.60 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.28, 17.28, 17.19 a.u. SYSTEM = MT amorphous(poly(oxydiphenylene_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 21.97 22.08*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 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 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.93542646 0.44479514 0.88096049 0.02203687 0.49657589 0.92534094 0.02854286 0.59118358 0.88243397 0.94832845 0.59981985 0.80593766 0.09706938 0.66116353 0.91493566 0.15732537 0.63023268 0.99273968 0.15184536 0.53490693 0.03421754 0.08445104 0.46425539 0.00097857 0.21510874 0.53244806 0.12447584 0.22381288 0.69173743 0.05521859 0.27168597 0.67303351 0.23087156 0.34096993 0.74910362 0.24137182 0.34723347 0.80194825 0.33028471 0.28381705 0.77709265 0.40813683 0.21489744 0.69987126 0.39821249 0.20883475 0.64789732 0.30991722 0.33149095 0.91086464 0.52086989 0.43453635 0.91844268 0.52315684 0.47773030 0.00232070 0.56566604 0.41759917 0.07711706 0.60473787 0.31420411 0.07005299 0.59913780 0.27155192 0.98675735 0.55691865 0.53312108 0.15308299 0.73059833 0.54185194 0.25472754 0.77309933 0.47051174 0.31511837 0.72793362 0.41963620 0.25601400 0.65069399 0.45525222 0.41386108 0.75421721 0.52014337 0.44969348 0.82589567 0.59296203 0.38986092 0.86920625 0.60566153 0.29009237 0.84610962 0.65630515 0.45322935 0.93260204 0.53442006 0.55306918 0.86191879 0.68752041 0.63569572 0.93200274 0.76211212 0.63126491 0.00418460 0.83564879 0.70345981 0.00631795 0.83332384 0.78176593 0.93885745 0.75635693 0.78955901 0.87006668 0.68355763 0.71643105 0.86618657 0.93393715 0.88880830 0.03151963 0.03337514 0.89864247 0.05935184 0.05702094 0.92814334 0.15617261 0.98051364 0.95030552 0.22241711 0.88146476 0.94842218 0.19053081 0.85778274 0.91665154 0.09608538 0.93220143 0.91443972 0.39274750 0.93615209 0.96746264 0.48778681 0.01433600 0.03582047 0.48293948 0.05009657 0.03976555 0.37713725 0.04545216 0.08710925 0.56711958 0.98850191 0.07177604 0.65247079 0.90215698 0.01501131 0.65067353 0.87501113 0.95692788 0.56983423 0.85063950 0.02280236 0.74682210 0.00351000 0.11084880 0.75743252 0.88520912 0.10943759 0.90699482 0.78503437 0.11038942 0.93654901 0.75799149 0.14333937 0.03083266 0.83014572 0.17781665 0.09670312 0.92997249 0.17544298 0.06883155 0.95761073 0.14061867 0.97556875 0.72662866 0.25128016 0.22742931 0.65627304 0.29911290 0.16785749 0.57705457 0.34968546 0.21179925 0.56744891 0.35280028 0.31473824 0.63753515 0.30374783 0.37406126 0.71629674 0.25289379 0.33104831 0.40159118 0.39924468 0.40131369 0.38119951 0.48393874 0.47170869 0.46358339 0.54729818 0.47098703 0.53355747 0.51104073 0.39457465 0.47453467 0.62743568 0.53540664 0.39516757 0.64285479 0.59923497 0.30949597 0.58458032 0.59633420 0.30011895 0.50269917 0.53340087 0.23511299 0.63096233 0.66384246 0.38051529 0.72445979 0.67165651 0.22737224 0.80099504 0.74361909 0.12612700 0.81243280 0.72346642 0.07643797 0.89922373 0.74956287 0.12866613 0.97939481 0.78966398 0.22739657 0.96480140 0.81840418 0.27621941 0.87595197 0.79737426 0.11074333 0.27068584 0.74654090 0.00684891 0.22774736 0.75774031 0.93294318 0.26681605 0.68436054 0.96254383 0.31979225 0.60431412 0.06714525 0.33646103 0.58378600 0.13806722 0.31094568 0.65013235 0.82234844 0.43588788 0.58861510 0.80698213 0.51944520 0.52065370 0.85490944 0.49823538 0.43067761 0.91340118 0.40589093 0.44463640 0.84570756 0.55953132 0.34792508 0.78940691 0.64465336 0.36389051 0.75059057 0.66932016 0.45681690 0.75633874 0.60726151 0.53859261 0.69299143 0.76197706 0.44755120 0.74984441 0.71764793 0.29122595 0.63964788 0.86823689 0.30778447 0.58067179 0.85988630 0.22276668 0.52164311 0.93934597 0.19227748 0.52186749 0.02741390 0.24782115 0.58420288 0.03677530 0.33037503 0.64316578 0.95809960 0.36001503 0.41442532 0.12840249 0.14429363 0.32617574 0.18240470 0.15209733 0.27857028 0.21293316 0.06557071 0.31762390 0.18930473 0.97234968 0.40556397 0.13496942 0.96637635 0.45542611 0.10501398 0.05199013 0.89538340 0.51109191 0.81296057 0.25225187 0.63031957 0.13628253 0.45924828 0.15953515 0.65572240 0.62375303 0.55249553 0.91766581 0.99392345 0.96620492 0.32624559 0.91180816 0.07819571 0.80940092 0.49885860 0.41806777 0.36349296 0.27971691 0.71762314 0.70384091 0.89429814 0.37390904 0.54458329 0.69117966 0.78523487 0.34639405 0.28089511 0.82368190 0.49872404 0.90385632 0.36152393 0.89921365 0.93022989 0.66713586 0.74776807 0.23006410 0.46325575 0.18115067 0.24668483 0.77882688 0.04491534 0.90976646 0.85187557 0.93835594 0.57643544 0.07775588 0.75584024 0.35608262 0.28395835 0.59212036 0.72452803 0.42639491 0.98584280 0.48141446 0.62502115 0.84639723 0.81182481 0.20560499 0.19417723 0.88692800 0.83773703 0.37485813 0.11156684 0.09447996 0.33978786 0.76833486 0.98834198 0.76545369 0.16730387 0.27614241 0.81858219 0.09156699 0.07512789 0.80475427 0.34969107 0.32878690 0.37996630 0.60739024 0.55251392 0.36178788 0.15054070 0.60126870 0.67949811 0.44090276 0.78673042 0.69696029 0.46033511 0.10695959 0.23362194 0.78121892 0.42057761 0.66868260 0.96924921 0.36417792 0.38700447 0.65171912 0.80784454 0.51472635 0.76032695 0.71903333 0.20156420 0.10019812 0.73598016 0.88471129 0.07736105 0.39101690 0.03463210 0.38816638 0.76923843 0.17901288 0.39973575 0.86296710 0.33735140 0.16456297 0.68371724 0.45950143 0.15389907 0.58915113 0.30131775 0.48230072 0.85862400 0.49745209 0.55818946 0.00654272 0.57206943 0.26788870 0.12812737 0.63073960 0.19157565 0.97613164 0.55638725 0.39860873 0.45974979 0.71927296 0.66350203 0.24495029 0.88025666 0.76380218 0.57115124 0.05772640 0.89323960 0.70012836 0.06295862 0.75304969 0.85262337 0.81969059 0.62390799 0.72310498 0.81199679 0.09254783 0.87943642 0.00762479 0.13438285 0.93062578 0.17984912 0.82225804 0.97006925 0.24123374 0.78060986 0.91144228 0.07255801 0.10955316 0.13628938 0.56482043 0.81095238 0.90733576 0.57215093 0.72812705 0.08278463 0.88628579 0.68023748 0.14043612 0.05285540 0.98628976 0.19910902 0.12199667 0.03611328 0.13785871 0.95658553 0.66599269 0.30195810 0.08783348 0.52381838 0.38941617 0.16544926 0.63088907 0.30730399 0.45480720 0.77188425 0.21543178 0.37651371 0.53940707 0.67575958 0.53601601 0.23369893 0.45681199 0.53207036 0.08345701 0.75296877 0.68949400 0.99706535 0.90088252 0.73767322 0.26662426 0.02434922 0.85668024 0.35340983 0.86717577 0.81904252 0.98207318 0.24993000 0.83266171 0.85447609 0.25439906 0.69942321 0.08751701 0.37195369 0.51394292 0.21621472 0.32699112 0.63690346 0.87804341 0.54105616 0.27607066 0.72283471 0.62546873 0.60996347 0.57916500 0.79021596 0.18168748 0.47297603 0.93083292 0.12828092 0.58309293 0.10624442 0.37151323 0.68999787 0.96513750 0.42544094 0.29729436 0.20071232 0.22550024 0.21024173 0.25603679 0.07127240 0.43664710 0.11441014 0.89452759 0.52494836 0.06413036 0.04626629 0.83713535 0.49238471 0.76774227 0.27917373 0.21355356 0.90558214 position of ions in cartesian coordinates (Angst): 12.60088589 5.99171933 11.92652496 0.29685293 6.68924431 12.52735162 0.38449342 7.96367983 11.94647307 12.77468524 8.08001677 10.91085892 1.30759630 8.90636149 12.38648397 2.11928903 8.48970007 13.43980202 2.04546924 7.20559176 0.46324024 1.13761794 6.25386329 0.01324797 2.89767374 7.17246896 1.68516549 3.01492494 9.31821452 0.74755440 3.65981085 9.06625889 3.12556063 4.59311701 10.09097951 3.26771413 4.67749152 10.80283574 4.47142509 3.82322546 10.46801243 5.52539432 2.89482737 9.42778322 5.39103769 2.81315846 8.72765583 4.19568812 4.46542814 12.27002002 7.05158496 5.85352585 12.37210182 7.08254591 6.43538028 0.03126154 7.65803941 5.62536951 1.03882380 8.18699747 4.23256162 0.94366556 8.11118320 3.65800510 13.29235093 7.53961643 7.18153504 2.06214104 9.89090807 7.29914617 3.43136826 10.46629056 6.33814094 4.24487738 9.85483298 5.65280981 3.44869783 8.80915569 6.13258393 5.57501468 10.21066266 7.00671569 6.05770359 11.18105231 7.98763687 5.25171478 11.76739497 8.15870852 3.90775866 11.45471065 8.84091552 6.10533438 12.62565307 7.19903326 7.45025069 11.66873666 9.26140814 8.56329126 12.61753969 10.26621362 8.50360498 0.05665150 11.25680692 9.47612365 0.08553299 11.22548813 10.53096497 12.71033939 10.18868695 10.63594351 11.77904355 9.20802657 9.65085584 11.72651426 12.58082379 11.97290482 0.42671568 0.44958781 12.10537836 0.80351072 0.76811421 12.50277688 2.11427930 13.20824354 12.80131783 3.01110350 11.87398190 12.77594785 2.57942381 11.55496759 12.34797384 1.30081280 12.55744235 12.31817899 5.31705215 12.61066067 13.03243692 6.60370315 0.19311652 0.48252821 6.53807955 0.67483783 0.53567135 5.10571913 0.61227419 1.17342599 7.67771757 13.31585144 0.96687632 8.83321018 12.15272140 0.20221344 8.80887870 11.78704674 12.89052591 7.71446875 11.45874287 0.30716464 10.11054698 0.04728229 1.49321528 10.25419183 11.92442120 1.47420523 12.27898014 10.57499327 1.48702709 12.67908751 10.21070569 1.93088727 0.41741542 11.18267650 2.39532172 1.30917582 12.52741689 2.36334663 0.93184792 12.89972441 1.89423743 13.20734038 9.78822518 3.38492950 3.07895913 8.84048297 4.02927187 2.27247030 7.77335162 4.71052164 2.86735792 7.64395628 4.75248057 4.26095554 8.58806974 4.09170780 5.06407609 9.64904658 3.40666629 4.48176278 5.40973005 5.37812097 5.43302202 5.13503919 6.51901256 6.38603607 6.24481095 7.37251105 6.37626617 7.18741353 6.88409640 5.34178827 6.39233279 8.45202242 7.24838484 5.32319928 8.65972923 8.11249870 4.16913950 7.87472904 8.07322781 4.04282411 6.77172942 7.22123054 3.16714577 8.49952900 8.98716090 5.12582224 9.75900890 9.09294824 3.06287215 10.78999529 10.06718433 1.69902392 10.94407037 9.79435561 1.02967596 12.11320836 10.14765178 1.73322788 13.19317207 10.69054433 3.06319989 12.99658805 11.07963183 3.72087964 11.79972055 10.79492682 1.49179452 3.64633836 10.10674007 0.09225988 3.06792529 10.25835872 12.56743428 3.59420943 9.26493657 12.96617691 4.30783800 8.18126070 0.90449615 4.53237879 7.90334911 1.85986751 4.18866816 8.80155216 11.07764137 5.87173196 7.96872591 10.87064582 6.99731082 7.04865816 11.51626211 6.71159887 5.83055350 12.30418909 5.46765087 6.01952889 11.39230599 7.53730049 4.71024206 10.63389462 8.68395729 4.92638353 10.11100982 9.01623732 6.18442964 10.18844192 8.18026143 7.29151679 9.33510683 10.26439426 6.05898973 10.10095850 9.66724811 3.94264397 8.61652978 11.69579272 4.16681475 7.82207825 11.58330410 3.01583601 7.02691830 12.65368459 2.60307039 7.02994086 0.36928550 3.35502575 7.86964464 0.49539048 4.47264785 8.66391849 12.90630985 4.87391693 5.58261541 1.72967646 1.95346057 4.39382833 2.45712614 2.05910778 3.75254759 2.86836707 0.88770236 4.27862872 2.55007465 13.16376031 5.46324647 1.81813786 13.08289281 6.13492636 1.41461594 0.70384721 12.06147627 6.88478583 11.00593573 3.39801916 8.49087055 1.84500555 6.18641381 2.14905640 8.87723077 8.40241440 7.44252320 12.42344500 13.38888359 13.01549450 4.41674311 12.28272993 1.05335402 10.95774486 6.71999410 5.63168190 4.92100146 3.76799355 9.66691417 9.52866363 12.04685702 5.03683117 7.37261918 9.31070095 10.57769415 4.68951483 3.78386477 11.09560407 6.75177239 12.17561277 4.86999458 12.17363794 12.53088425 8.98681319 10.12335361 3.09913349 6.24039740 2.45243460 3.32302701 10.49137379 0.60806805 12.25522672 11.47539364 12.70354990 7.76501148 1.04742918 10.23263539 4.79669611 3.82512888 8.01618045 9.75992814 5.74385463 13.34643142 6.48500864 8.41949691 11.45860434 10.93588030 2.76965120 2.62878938 11.94757579 11.28493706 5.07486419 1.50288781 1.27271490 4.60007962 10.35003853 13.31369706 10.36278317 2.25370680 3.71984239 11.08204174 1.23347504 1.01202821 10.89483808 4.71059721 4.42900259 5.14401907 8.18199552 7.44277093 4.89791793 2.02789451 8.09953385 9.19910855 5.93928610 10.59784032 9.43551316 6.20105422 1.44082474 3.16279553 10.52359634 5.66549130 9.05268717 13.05650334 4.90574579 5.23930247 8.77913830 10.88226312 6.96841315 10.24216606 9.68591047 2.72879487 1.34974274 9.91419680 11.97730364 1.04211053 5.26728669 0.46885259 5.22888808 10.36221028 2.42349300 5.38473604 11.62480475 4.56709460 2.21678485 9.21017663 6.22077305 2.07313424 7.93630123 4.07926769 6.49694722 11.56629998 6.73455261 7.51922465 0.08813527 7.74472909 3.60865882 1.72597039 8.53901131 2.58066562 13.14921476 7.53242228 5.36955425 6.19316952 9.73758416 8.93786281 3.29966148 11.91699645 10.28897997 7.69382940 0.78150537 12.03259770 9.43124655 0.85233965 10.14413599 11.48546706 11.09704736 8.40450182 9.74075861 10.99288799 1.24668768 11.84665867 0.10322512 1.81023633 12.53621718 2.43481410 11.07642362 13.06754988 3.26584479 10.51539185 12.27780126 0.98229708 1.47576205 1.83591870 7.64659146 10.92412802 12.22248340 7.74583245 9.80840960 1.11517016 11.99861937 9.16330169 1.89177835 0.71556132 13.28605214 2.68214568 1.65160225 0.48647258 1.85705873 12.95034378 8.97141384 4.06759882 1.18909781 7.05622079 5.24572367 2.23986745 8.49854213 4.13961191 6.15722213 10.39785143 2.90202533 5.09727759 7.26621197 9.10298107 7.25663454 3.14809734 6.15359519 7.20321797 1.12422762 10.14304593 9.33443383 13.43120731 12.13555349 9.98668859 3.59162587 0.32800199 11.59781668 4.76069165 11.68149865 11.08827373 13.22925169 3.36674185 11.27265159 11.51042457 3.42694339 9.46885640 1.17891882 5.01049116 6.95780700 2.91257211 4.40481210 8.62245822 11.82789379 7.28842643 3.73747024 9.73711787 8.42552615 8.25774213 7.80178067 10.64479312 2.45970198 6.37133675 12.53900751 1.73667901 7.85469280 1.43119087 5.02958063 9.29478136 13.00111556 5.75965897 4.00477479 2.70374332 3.05284320 2.83211152 3.44900483 0.96489237 5.88195921 1.54118916 12.11019762 7.07144246 0.86388336 0.62635733 11.27683198 6.63278602 10.39376618 3.76067651 2.87672431 12.25985515 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 44509 maximum and minimum number of plane-waves per node : 44509 44509 maximum number of plane-waves: 44509 maximum index in each direction: IXMAX= 21 IYMAX= 21 IZMAX= 22 IXMIN= -21 IYMIN= -21 IZMIN= -22 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 90 to avoid them WARNING: aliasing errors must be expected set NGY to 90 to avoid them WARNING: aliasing errors must be expected set NGZ to 90 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 691463. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 25583. kBytes fftplans : 94700. kBytes grid : 213561. kBytes one-center: 605. kBytes wavefun : 327014. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 43 NGY = 43 NGZ = 45 (NGX =140 NGY =140 NGZ =140) gives a total of 83205 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 692.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2555 Maximum index for augmentation-charges 1773 (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) : 0.3957206E+04 (-0.2901844E+05) number of electron 692.0000000 magnetization augmentation part 692.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6709.58798396 -Hartree energ DENC = -20346.30674630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2456.74522664 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = 0.02232971 eigenvalues EBANDS = -2503.72204022 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3957.20572718 eV energy without entropy = 3957.18339747 energy(sigma->0) = 3957.19828394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1132 total energy-change (2. order) :-0.5008812E+04 (-0.4832015E+04) number of electron 692.0000000 magnetization augmentation part 692.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6709.58798396 -Hartree energ DENC = -20346.30674630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2456.74522664 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = 0.01789447 eigenvalues EBANDS = -7512.52953520 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1051.60620304 eV energy without entropy = -1051.62409751 energy(sigma->0) = -1051.61216786 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) :-0.4736847E+03 (-0.4686523E+03) number of electron 692.0000000 magnetization augmentation part 692.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6709.58798396 -Hartree energ DENC = -20346.30674630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2456.74522664 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = 0.06510198 eigenvalues EBANDS = -7986.26143238 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1525.29089272 eV energy without entropy = -1525.35599470 energy(sigma->0) = -1525.31259338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1092 total energy-change (2. order) :-0.1223674E+02 (-0.1218100E+02) number of electron 692.0000000 magnetization augmentation part 692.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6709.58798396 -Hartree energ DENC = -20346.30674630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2456.74522664 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = 0.06533245 eigenvalues EBANDS = -7998.49840150 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1537.52763137 eV energy without entropy = -1537.59296382 energy(sigma->0) = -1537.54940885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 1108 total energy-change (2. order) :-0.3844366E+00 (-0.3837804E+00) number of electron 692.0000034 magnetization augmentation part 32.9809259 magnetization Broyden mixing: rms(total) = 0.62432E+01 rms(broyden)= 0.62369E+01 rms(prec ) = 0.72144E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6709.58798396 -Hartree energ DENC = -20346.30674630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2456.74522664 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = 0.06535089 eigenvalues EBANDS = -7998.88285656 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1537.91206798 eV energy without entropy = -1537.97741887 energy(sigma->0) = -1537.93385161 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 996 total energy-change (2. order) : 0.8970622E+02 (-0.1740066E+02) number of electron 692.0000040 magnetization augmentation part 29.7730110 magnetization Broyden mixing: rms(total) = 0.33991E+01 rms(broyden)= 0.33976E+01 rms(prec ) = 0.37679E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3783 1.3783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6709.58798396 -Hartree energ DENC = -21290.07451383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2513.61155611 PAW double counting = 36142.38943207 -36276.68835957 entropy T*S EENTRO = 0.05736657 eigenvalues EBANDS = -7007.94117302 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1448.20584302 eV energy without entropy = -1448.26320959 energy(sigma->0) = -1448.22496521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1052 total energy-change (2. order) : 0.1774643E+02 (-0.4782899E+01) number of electron 692.0000037 magnetization augmentation part 29.9050089 magnetization Broyden mixing: rms(total) = 0.15922E+01 rms(broyden)= 0.15919E+01 rms(prec ) = 0.17113E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5399 0.9708 2.1089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6709.58798396 -Hartree energ DENC = -21816.67922225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2543.58602497 PAW double counting = 50257.78804486 -50395.48828398 entropy T*S EENTRO = 0.05518153 eigenvalues EBANDS = -6490.16100856 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1430.45941478 eV energy without entropy = -1430.51459631 energy(sigma->0) = -1430.47780862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1036 total energy-change (2. order) : 0.1836579E+01 (-0.1066545E+01) number of electron 692.0000034 magnetization augmentation part 29.5503416 magnetization Broyden mixing: rms(total) = 0.57910E+00 rms(broyden)= 0.57882E+00 rms(prec ) = 0.62568E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5540 2.3662 0.9581 1.3379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6709.58798396 -Hartree energ DENC = -22095.60956097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2561.59712326 PAW double counting = 61152.60315194 -61292.57904783 entropy T*S EENTRO = 0.05231462 eigenvalues EBANDS = -6225.12666559 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.62283594 eV energy without entropy = -1428.67515056 energy(sigma->0) = -1428.64027415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1052 total energy-change (2. order) : 0.5215800E-01 (-0.1351697E+00) number of electron 692.0000035 magnetization augmentation part 29.3432518 magnetization Broyden mixing: rms(total) = 0.20048E+00 rms(broyden)= 0.20021E+00 rms(prec ) = 0.23718E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4722 2.3677 1.6824 0.9193 0.9193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6709.58798396 -Hartree energ DENC = -22138.86537603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2564.98031778 PAW double counting = 64840.30205720 -64979.68293082 entropy T*S EENTRO = 0.05650531 eigenvalues EBANDS = -6185.80110003 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.57067794 eV energy without entropy = -1428.62718325 energy(sigma->0) = -1428.58951304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 980 total energy-change (2. order) : 0.4442326E-02 (-0.3528815E-01) number of electron 692.0000035 magnetization augmentation part 29.4303915 magnetization Broyden mixing: rms(total) = 0.74379E-01 rms(broyden)= 0.74248E-01 rms(prec ) = 0.10213E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3749 2.3131 1.7540 0.8788 0.9644 0.9644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6709.58798396 -Hartree energ DENC = -22135.09021212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2564.62274920 PAW double counting = 65394.94293907 -65533.72006184 entropy T*S EENTRO = 0.05221140 eigenvalues EBANDS = -6189.81370997 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.56623561 eV energy without entropy = -1428.61844702 energy(sigma->0) = -1428.58363941 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) :-0.6334450E-02 (-0.8930434E-02) number of electron 692.0000035 magnetization augmentation part 29.4593435 magnetization Broyden mixing: rms(total) = 0.40781E-01 rms(broyden)= 0.40705E-01 rms(prec ) = 0.64093E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3136 2.2668 1.8245 1.2054 0.9064 0.9064 0.7719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6709.58798396 -Hartree energ DENC = -22138.10704117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2564.63550048 PAW double counting = 65403.40027614 -65542.07748627 entropy T*S EENTRO = 0.05322617 eigenvalues EBANDS = -6186.91689406 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.57257006 eV energy without entropy = -1428.62579623 energy(sigma->0) = -1428.59031212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 996 total energy-change (2. order) :-0.9068675E-03 (-0.1279482E-02) number of electron 692.0000035 magnetization augmentation part 29.4467324 magnetization Broyden mixing: rms(total) = 0.23406E-01 rms(broyden)= 0.23388E-01 rms(prec ) = 0.40663E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3757 2.2864 2.2864 1.2530 1.2530 0.9419 0.9419 0.6675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6709.58798396 -Hartree energ DENC = -22144.43080184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2564.89521802 PAW double counting = 65380.31160280 -65518.98134272 entropy T*S EENTRO = 0.05196486 eigenvalues EBANDS = -6180.85996670 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.57347693 eV energy without entropy = -1428.62544179 energy(sigma->0) = -1428.59079855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 964 total energy-change (2. order) : 0.9367977E-03 (-0.6375305E-03) number of electron 692.0000035 magnetization augmentation part 29.4443028 magnetization Broyden mixing: rms(total) = 0.11241E-01 rms(broyden)= 0.11230E-01 rms(prec ) = 0.20959E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4136 2.5226 2.5226 1.5181 0.9632 0.9632 1.0837 1.0837 0.6513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6709.58798396 -Hartree energ DENC = -22151.56269700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2565.14949226 PAW double counting = 65370.93698628 -65509.55405050 entropy T*S EENTRO = 0.05181246 eigenvalues EBANDS = -6174.03393227 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.57254013 eV energy without entropy = -1428.62435260 energy(sigma->0) = -1428.58981095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1060 total energy-change (2. order) : 0.1673949E-02 (-0.3380425E-03) number of electron 692.0000035 magnetization augmentation part 29.4430585 magnetization Broyden mixing: rms(total) = 0.68874E-02 rms(broyden)= 0.68786E-02 rms(prec ) = 0.11030E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4451 2.9263 2.5538 1.5976 1.2043 1.2043 0.9572 0.9572 0.9575 0.6482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6709.58798396 -Hartree energ DENC = -22155.70386834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2565.29484868 PAW double counting = 65342.31987137 -65480.93110515 entropy T*S EENTRO = 0.05125072 eigenvalues EBANDS = -6170.04171210 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.57086618 eV energy without entropy = -1428.62211690 energy(sigma->0) = -1428.58794976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) : 0.5599318E-03 (-0.1430833E-03) number of electron 692.0000035 magnetization augmentation part 29.4429372 magnetization Broyden mixing: rms(total) = 0.42193E-02 rms(broyden)= 0.42130E-02 rms(prec ) = 0.64548E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4577 3.3956 2.4277 1.7681 1.3578 1.0105 1.0105 1.0371 0.9596 0.9596 0.6503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6709.58798396 -Hartree energ DENC = -22156.82222757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2565.32400736 PAW double counting = 65319.42794954 -65458.04054643 entropy T*S EENTRO = 0.05097514 eigenvalues EBANDS = -6168.95031295 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.57030625 eV energy without entropy = -1428.62128140 energy(sigma->0) = -1428.58729797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1044 total energy-change (2. order) : 0.1827713E-03 (-0.2470243E-04) number of electron 692.0000035 magnetization augmentation part 29.4421532 magnetization Broyden mixing: rms(total) = 0.25436E-02 rms(broyden)= 0.25416E-02 rms(prec ) = 0.41015E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4859 3.7374 2.3570 2.1031 1.4358 1.0965 1.0965 0.9710 0.9710 0.9633 0.9633 0.6500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6709.58798396 -Hartree energ DENC = -22157.39831135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2565.34127644 PAW double counting = 65317.67031385 -65456.28403117 entropy T*S EENTRO = 0.05080670 eigenvalues EBANDS = -6168.39002659 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.57012348 eV energy without entropy = -1428.62093018 energy(sigma->0) = -1428.58705905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) : 0.7736539E-04 (-0.4022463E-05) number of electron 692.0000035 magnetization augmentation part 29.4420565 magnetization Broyden mixing: rms(total) = 0.12675E-02 rms(broyden)= 0.12662E-02 rms(prec ) = 0.23924E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5453 4.0923 2.4867 2.4867 1.5053 1.5053 0.6509 0.9638 0.9638 1.0177 1.0177 0.9267 0.9267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6709.58798396 -Hartree energ DENC = -22157.45342292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2565.33500705 PAW double counting = 65316.03471821 -65454.64928986 entropy T*S EENTRO = 0.05054814 eigenvalues EBANDS = -6168.32745538 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.57004612 eV energy without entropy = -1428.62059426 energy(sigma->0) = -1428.58689550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 908 total energy-change (2. order) : 0.3211552E-04 (-0.2505063E-05) number of electron 692.0000035 magnetization augmentation part 29.4421524 magnetization Broyden mixing: rms(total) = 0.71852E-03 rms(broyden)= 0.71741E-03 rms(prec ) = 0.14234E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5882 4.5580 2.7902 2.4387 1.7585 1.4059 1.1375 1.1375 0.6511 0.9486 0.9486 0.9746 0.9488 0.9488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6709.58798396 -Hartree energ DENC = -22157.37854012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2565.32447079 PAW double counting = 65316.65268501 -65455.26703190 entropy T*S EENTRO = 0.05029657 eigenvalues EBANDS = -6168.39174299 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.57001400 eV energy without entropy = -1428.62031057 energy(sigma->0) = -1428.58677952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) : 0.1073580E-04 (-0.3845442E-05) number of electron 692.0000035 magnetization augmentation part 29.4423965 magnetization Broyden mixing: rms(total) = 0.56875E-03 rms(broyden)= 0.56757E-03 rms(prec ) = 0.99645E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5463 4.6439 2.8983 2.4600 1.7856 1.3970 1.1547 1.1547 0.9455 0.9455 0.9347 0.9347 0.6510 0.8717 0.8717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6709.58798396 -Hartree energ DENC = -22157.25831718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2565.31611238 PAW double counting = 65317.54034203 -65456.15406322 entropy T*S EENTRO = 0.05005619 eigenvalues EBANDS = -6168.50398211 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.57000326 eV energy without entropy = -1428.62005945 energy(sigma->0) = -1428.58668866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 740 total energy-change (2. order) : 0.3469890E-05 (-0.1545189E-05) number of electron 692.0000035 magnetization augmentation part 29.4423965 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 895.81438312 Ewald energy TEWEN = -6709.58798396 -Hartree energ DENC = -22157.26799364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2565.31681509 PAW double counting = 65319.02476547 -65457.63878168 entropy T*S EENTRO = 0.04993964 eigenvalues EBANDS = -6168.49459331 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.56999979 eV energy without entropy = -1428.61993943 energy(sigma->0) = -1428.58664634 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test 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895.81438 Ewald -3810.37637 87.61436 -2987.09148 -191.80796 2253.79798 1115.15292 Hartree 5996.45201 9654.23631 6506.52261 -318.45559 1152.27156 206.97784 E(xc) -2770.56243 -2772.43116 -2770.02481 1.00859 5.78747 4.87432 Local -10817.98293-18464.71814-12211.86491 537.76353 -3335.81075 -1243.39474 n-local -1257.44432 -1256.27211 -1253.73640 -8.20737 0.12057 -5.08950 augment 137.21434 139.49750 140.92278 -0.37253 2.30736 0.27431 Kinetic 11601.91873 11695.94848 11640.68713 -17.42715 -81.52984 -75.21603 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -24.9665786 -20.3103790 -38.7706993 2.5015201 -3.0556594 3.5791252 in kB -16.2828067 -13.2461071 -25.2856353 1.6314518 -1.9928526 2.3342487 external PRESSURE = -18.2715164 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of 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9.43125 0.85234 -0.060968 0.021079 -0.075126 10.14414 11.48547 11.09705 0.025458 -0.050527 0.048730 8.40450 9.74076 10.99289 0.057216 -0.026109 0.054656 1.24669 11.84666 0.10323 -0.029118 0.024805 0.072030 1.81024 12.53622 2.43481 -0.004196 -0.005427 -0.022624 11.07642 13.06755 3.26584 0.035932 -0.026806 -0.072239 10.51539 12.27780 0.98230 0.013037 0.007623 0.020439 1.47576 1.83592 7.64659 0.007143 0.003024 0.000633 10.92413 12.22248 7.74583 0.005517 0.004226 -0.000723 9.80841 1.11517 11.99862 0.020928 0.020207 0.058993 9.16330 1.89178 0.71556 -0.002417 -0.008592 -0.023019 13.28605 2.68215 1.65160 -0.024255 -0.028714 -0.065344 0.48647 1.85706 12.95034 0.010425 0.003592 0.011724 8.97141 4.06760 1.18910 -0.014311 -0.007738 0.179854 7.05622 5.24572 2.23987 0.025446 -0.022301 0.063577 8.49854 4.13961 6.15722 0.005584 -0.003420 -0.183430 10.39785 2.90203 5.09728 -0.023791 0.020823 -0.062679 7.26621 9.10298 7.25663 0.000696 0.002133 -0.000404 3.14810 6.15360 7.20322 -0.007988 0.000013 0.002399 1.12423 10.14305 9.33443 0.015996 0.024442 0.015362 13.43121 12.13555 9.98669 -0.007792 0.009025 -0.004314 3.59163 0.32800 11.59782 -0.017063 -0.025135 -0.019410 4.76069 11.68150 11.08827 -0.007913 -0.011281 -0.006758 13.22925 3.36674 11.27265 0.032695 -0.024219 -0.135572 11.51042 3.42694 9.46886 0.008618 0.004385 -0.007530 1.17892 5.01049 6.95781 -0.025989 -0.067220 0.120321 2.91257 4.40481 8.62246 -0.004283 -0.007950 0.003993 11.82789 7.28843 3.73747 -0.055040 0.012888 0.129687 9.73712 8.42553 8.25774 0.052310 -0.015054 -0.127545 7.80178 10.64479 2.45970 0.010772 0.033146 0.040710 6.37134 12.53901 1.73668 0.072489 0.019302 0.098221 7.85469 1.43119 5.02958 -0.012951 -0.019956 -0.037237 9.29478 13.00112 5.75966 -0.066178 -0.020722 -0.094999 4.00477 2.70374 3.05284 0.035595 -0.016920 -0.141958 2.83211 3.44900 0.96489 0.001266 0.008825 0.000515 5.88196 1.54119 12.11020 -0.034909 0.024353 0.145386 7.07144 0.86388 0.62636 -0.000287 -0.000640 0.004713 11.27683 6.63279 10.39377 0.049705 -0.003362 0.030955 3.76068 2.87672 12.25986 0.024462 -0.025288 0.115931 ----------------------------------------------------------------------------------- total drift: -0.035614 -0.054795 0.034800 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.5699997943 eV energy without entropy= -1428.6199394308 energy(sigma->0) = -1428.58664634 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 1) --------------------------------------- eigenvalue-minimisations : 900 total energy-change (2. order) : 0.1668215E+00 (-0.2011130E+01) number of electron 692.0000022 magnetization augmentation part 29.5332790 magnetization free energy = -0.142840318177E+04 energy without entropy= -0.142845411559E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 2) --------------------------------------- eigenvalue-minimisations : 1100 total energy-change (2. order) :-0.5099288E-01 (-0.7238094E-01) number of electron 692.0000022 magnetization augmentation part 29.5399142 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9593 0.9593 free energy = -0.142845417465E+04 energy without entropy= -0.142850346492E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 3) --------------------------------------- eigenvalue-minimisations : 1036 total energy-change (2. order) : 0.9520798E-02 (-0.2322425E-02) number of electron 692.0000022 magnetization augmentation part 29.5423704 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3937 1.0782 1.7092 free energy = -0.142844465385E+04 energy without entropy= -0.142849437997E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 4) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) : 0.2400725E-02 (-0.1262654E-02) number of electron 692.0000022 magnetization augmentation part 29.5450441 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3373 2.1283 0.9418 0.9418 free energy = -0.142844225313E+04 energy without entropy= -0.142849089800E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 5) --------------------------------------- eigenvalue-minimisations : 1060 total energy-change (2. order) :-0.1033716E-04 (-0.2782810E-03) number of electron 692.0000022 magnetization augmentation part 29.5409181 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3167 2.3889 1.1122 1.1122 0.6535 free energy = -0.142844226346E+04 energy without entropy= -0.142849147510E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 6) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) : 0.1848160E-04 (-0.5122500E-04) number of electron 692.0000022 magnetization augmentation part 29.5384278 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2457 2.2744 1.2430 1.2430 0.7563 0.7117 free energy = -0.142844224498E+04 energy without entropy= -0.142849112232E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 7) --------------------------------------- eigenvalue-minimisations : 996 total energy-change (2. order) : 0.2770546E-04 (-0.1009050E-04) number of electron 692.0000022 magnetization augmentation part 29.5391491 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2916 2.4083 1.4307 1.4307 0.9155 0.9155 0.6489 free energy = -0.142844221728E+04 energy without entropy= -0.142849111526E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 8) --------------------------------------- eigenvalue-minimisations : 820 total energy-change (2. order) : 0.6467839E-05 (-0.2716882E-05) number of electron 692.0000022 magnetization augmentation part 29.5391491 magnetization free energy = -0.142844221081E+04 energy without entropy= -0.142849109995E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1455 2 -55.2279 3 -55.2478 4 -57.1947 5 -55.0922 6 -55.2970 7 -55.3087 8 -55.1947 9 -57.2497 10 -57.2512 11 -55.3315 12 -54.4211 13 -54.3005 14 -55.8594 15 -54.3534 16 -54.4681 17 -55.6948 18 -54.2763 19 -54.3705 20 -55.4153 21 -54.4292 22 -54.2694 23 -57.4246 24 -55.5333 25 -55.5304 26 -57.4909 27 -55.4354 28 -55.5398 29 -55.5042 30 -55.3561 31 -57.4209 32 -57.4509 33 -55.3437 34 -54.1554 35 -54.1091 36 -55.4557 37 -53.9169 38 -54.1724 39 -55.5837 40 -54.1425 41 -54.3123 42 -55.2631 43 -54.2712 44 -54.1257 45 -57.3107 46 -55.3437 47 -55.4237 48 -57.3239 49 -55.2844 50 -55.4936 51 -55.2679 52 -55.2100 53 -56.9601 54 -57.4969 55 -55.3907 56 -54.2219 57 -54.3017 58 -55.7185 59 -54.1881 60 -54.2856 61 -56.0109 62 -54.4291 63 -54.5956 64 -55.4489 65 -54.7101 66 -54.5574 67 -57.2337 68 -55.4031 69 -55.4034 70 -57.2950 71 -55.2421 72 -55.3472 73 -55.3937 74 -55.3215 75 -57.3440 76 -57.1949 77 -55.3395 78 -54.1994 79 -54.2493 80 -55.7726 81 -54.1656 82 -54.2173 83 -56.4739 84 -54.9941 85 -54.9925 86 -56.0103 87 -55.1800 88 -54.6166 89 -57.8639 90 -55.5585 91 -55.5667 92 -57.7099 93 -55.3815 94 -55.3917 95 -55.3739 96 -55.3726 97 -57.3372 98 -57.3117 99 -55.4454 100 -54.5514 101 -54.4501 102 -55.8671 103 -54.3356 104 -54.5311 105 -55.4841 106 -53.8109 107 -53.8652 108 -53.6830 109 -54.0055 110 -54.0647 111 -70.2570 112 -70.5759 113 -70.8784 114 -70.8396 115 -70.6746 116 -70.5659 117 -70.5847 118 -70.7028 119 -71.0858 120 -70.6866 121 -77.2714 122 -75.8395 123 -75.8953 124 -76.0044 125 -75.9928 126 -76.8699 127 -76.1105 128 -76.2654 129 -76.2068 130 -76.1605 131 -77.2987 132 -76.0814 133 -75.9859 134 -75.5337 135 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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 -3833.35937 77.33533 -2872.50884 -201.25911 2256.87894 1123.04528 Hartree 6009.48607 9675.60066 6546.03996 -326.03648 1152.09590 213.31511 E(xc) -2772.57916 -2774.44699 -2771.72848 1.01140 5.79871 4.88356 Local -10814.32346-18481.20117-12344.18977 554.31879 -3338.39985 -1257.28735 n-local -1260.08030 -1258.74147 -1257.58103 -8.13208 0.29120 -5.08744 augment 137.43388 139.65130 140.82196 -0.34098 2.30475 0.24985 Kinetic 11615.72645 11708.94172 11647.60962 -17.69800 -82.09679 -75.47214 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -21.8815094 -17.0462318 -15.7221989 1.8635437 -3.1271281 3.6468542 in kB -14.2707734 -11.1172821 -10.2537688 1.2153737 -2.0394634 2.3784205 external PRESSURE = -11.8806081 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.487E+02 -.145E+02 -.761E+02 0.523E+02 0.157E+02 0.784E+02 -.354E+01 -.114E+01 -.226E+01 -.137E-02 0.247E-02 -.113E-04 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-0.055152 9.29159 13.00012 5.75508 0.031036 -0.001607 0.044055 4.00649 2.70293 3.04599 -0.042184 0.032256 -0.002842 2.83217 3.44943 0.96492 0.168494 -0.099238 -0.017705 5.88028 1.54236 12.11721 0.045651 -0.026129 0.001516 7.07143 0.86385 0.62658 -0.149450 0.087866 0.023370 11.27923 6.63262 10.39526 0.020060 -0.020366 0.031889 3.76186 2.87550 12.26545 -0.025887 0.008433 0.069395 ----------------------------------------------------------------------------------- total drift: -0.018965 -0.044087 0.040763 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4422108073 eV energy without entropy= -1428.4910999534 energy(sigma->0) = -1428.45850719 d Force =-0.1319052E+00[-0.375E+00, 0.111E+00] d Energy =-0.1277890E+00-0.412E-02 d Force =-0.8132768E+02[-0.826E+02,-0.800E+02] d Ewald =-0.8132048E+02-0.721E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: 0.127789 1 .order 0.131905 -0.111107 0.374918 (g-gl).g = 0.111E+00 g.g = 0.111E+00 gl.gl = 0.000E+00 g(Force) = 0.111E+00 g(Stress)= 0.000E+00 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.23781 (harmonic = 0.22860) maximal distance =0.00550808 next E = -1428.583267 (d E = -0.01327) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 1) --------------------------------------- eigenvalue-minimisations : 900 total energy-change (2. order) :-0.1177783E+00 (-0.1167015E+01) number of electron 692.0000030 magnetization augmentation part 29.4713569 magnetization free energy = -0.142855999556E+04 energy without entropy= -0.142860800196E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 2) --------------------------------------- eigenvalue-minimisations : 1084 total energy-change (2. order) :-0.3022825E-01 (-0.4357235E-01) number of electron 692.0000030 magnetization augmentation part 29.4675965 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9266 0.9266 free energy = -0.142859022381E+04 energy without entropy= -0.142863925031E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 3) --------------------------------------- eigenvalue-minimisations : 1036 total energy-change (2. order) : 0.5473387E-02 (-0.1367873E-02) number of electron 692.0000030 magnetization augmentation part 29.4634762 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3751 1.1240 1.6262 free energy = -0.142858475043E+04 energy without entropy= -0.142863346392E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 4) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) : 0.1446631E-02 (-0.7804857E-03) number of electron 692.0000030 magnetization augmentation part 29.4604268 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3491 2.1221 0.9627 0.9627 free energy = -0.142858330380E+04 energy without entropy= -0.142863265221E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 5) --------------------------------------- eigenvalue-minimisations : 1044 total energy-change (2. order) : 0.7677059E-05 (-0.1646049E-03) number of electron 692.0000030 magnetization augmentation part 29.4639252 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3289 2.3989 1.1290 1.1290 0.6587 free energy = -0.142858329612E+04 energy without entropy= -0.142863222778E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 6) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) : 0.1120439E-04 (-0.3417055E-04) number of electron 692.0000030 magnetization augmentation part 29.4658775 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2364 2.2579 1.2138 1.2138 0.7946 0.7021 free energy = -0.142858328491E+04 energy without entropy= -0.142863240268E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 7) --------------------------------------- eigenvalue-minimisations : 988 total energy-change (2. order) : 0.1742759E-04 (-0.6492896E-05) number of electron 692.0000030 magnetization augmentation part 29.4652804 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2931 2.4339 1.4212 1.4212 0.9225 0.9225 0.6371 free energy = -0.142858326749E+04 energy without entropy= -0.142863233176E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 8) --------------------------------------- eigenvalue-minimisations : 652 total energy-change (2. order) : 0.5127629E-05 (-0.1531140E-05) number of electron 692.0000030 magnetization augmentation part 29.4652804 magnetization free energy = -0.142858326236E+04 energy without entropy= -0.142863230047E+04 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units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3815.89272 85.12720 -2959.98730 -194.03871 2254.53351 1117.03747 Hartree 5999.45968 9659.31564 6515.88697 -320.23315 1152.26941 208.41845 E(xc) -2771.03549 -2772.90365 -2770.42435 1.00944 5.79019 4.87656 Local -10816.97711-18468.61570-12243.25907 541.66093 -3336.48148 -1246.62152 n-local -1258.06847 -1256.85880 -1254.64612 -8.19026 0.15630 -5.08480 augment 137.26741 139.53523 140.90537 -0.36536 2.30670 0.26792 Kinetic 11605.16406 11699.00955 11642.24095 -17.47646 -81.66021 -75.27758 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -24.2682584 -19.5761492 -33.4691563 2.3664290 -3.0855760 3.6164825 in kB -15.8273733 -12.7672541 -21.8280530 1.5433475 -2.0123637 2.3586125 external PRESSURE = -16.8075601 kB Pullay stress = 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0.021020 11.55600 12.34834 1.30208 -0.005868 -0.008140 -0.015941 12.55722 12.31833 5.31704 -0.008370 0.034890 0.011735 12.61005 13.03218 6.60385 0.027430 0.032826 -0.024670 0.19363 0.48324 6.53836 -0.026173 -0.015536 -0.022925 0.67530 0.53628 5.10573 -0.058626 -0.033081 0.062610 0.61123 1.17248 7.67758 0.015714 0.000814 -0.006706 13.31674 0.96707 8.83269 -0.018166 -0.029653 0.000530 12.15221 0.20160 8.80869 0.036467 0.018081 0.016128 11.78818 12.89142 7.71440 -0.001447 0.000792 -0.002061 11.45878 0.30722 10.11044 0.013056 0.002345 -0.022589 0.04739 1.49297 10.25379 -0.001708 0.011777 -0.045550 11.92505 1.47433 12.27899 -0.021317 0.003094 0.002365 10.57444 1.48753 12.68065 0.032116 0.000159 -0.001004 10.21166 1.93057 0.41636 -0.013435 0.002929 0.015533 11.18200 2.39519 1.30910 0.015783 -0.014092 -0.045474 12.52795 2.36286 0.93052 -0.039866 -0.006055 -0.006294 12.89866 1.89451 13.20815 0.012475 -0.007816 -0.030191 9.78804 3.38503 3.08031 0.003772 0.000112 -0.052077 8.84060 4.02931 2.27266 -0.014124 0.010895 0.120660 7.77314 4.71069 2.86961 0.012194 0.001518 0.002052 7.64428 4.75241 4.25920 -0.001106 0.018990 0.036588 8.58782 4.09195 5.06386 0.010662 -0.000094 -0.116797 9.64919 3.40671 4.47970 -0.010391 0.013052 -0.020185 5.40949 5.37800 5.43323 0.007791 0.027559 0.024544 5.13463 6.51891 6.38630 0.027919 0.009013 0.001611 6.24521 7.37297 6.37644 -0.010862 -0.014462 -0.000838 7.18759 6.88453 5.34187 -0.043772 -0.000139 0.031248 6.39148 8.45152 7.24840 0.008989 0.006841 -0.006325 5.32386 8.65985 8.11222 -0.020134 -0.012677 -0.001549 4.16892 7.87436 8.07276 0.017613 0.022016 -0.012516 4.04356 6.77216 7.22117 -0.003868 -0.005822 -0.004167 3.16698 8.49949 8.98711 0.021048 -0.009535 -0.025413 5.12609 9.75896 9.09266 0.001717 -0.040560 -0.042655 3.06310 10.79023 10.06731 0.014777 -0.026445 -0.019426 1.69911 10.94405 9.79439 0.007595 0.013891 0.009933 1.02995 12.11340 10.14778 -0.001349 -0.012982 -0.004488 1.73320 13.19292 10.69044 -0.001009 0.013131 0.000714 3.06301 12.99666 11.07963 -0.007583 -0.023918 -0.010882 3.72069 11.79912 10.79448 -0.001377 -0.004808 -0.010724 1.49343 3.64706 10.10737 -0.099853 0.018133 -0.138064 0.09168 3.06877 10.25875 -0.000443 0.034661 -0.034073 12.56823 3.59506 9.26398 -0.011758 -0.000922 0.032087 12.96562 4.30707 8.18234 0.019740 0.020463 -0.036234 0.90561 4.53220 7.90376 -0.000689 -0.033460 0.062334 1.85900 4.18861 8.80214 0.024068 0.014066 0.020554 11.07683 5.87125 7.97006 0.103523 0.037984 -0.245490 10.87124 6.99686 7.04753 -0.025640 0.034934 -0.003556 11.51551 6.71218 5.83133 -0.004003 -0.023938 0.030426 12.30503 5.46691 6.01924 -0.107228 0.071995 0.150321 11.39260 7.53634 4.71122 -0.030870 0.006280 0.093721 10.63328 8.68412 4.92750 0.013171 -0.047076 -0.001410 10.11151 9.01551 6.18341 -0.015128 0.020026 -0.042672 10.18803 8.18146 7.29050 0.028156 -0.008243 -0.100294 9.33423 10.26548 6.05921 0.083635 -0.091427 -0.193509 10.10103 9.66734 3.94028 -0.046892 -0.025938 0.392245 8.61587 11.69582 4.16622 0.009185 -0.013341 0.042685 7.82287 11.58330 3.01703 -0.002684 0.015989 0.018474 7.02695 12.65404 2.60334 0.050833 0.005691 0.068691 7.03065 0.36922 3.35574 -0.011625 0.004248 -0.030284 7.86875 0.49532 4.47159 -0.007419 -0.010460 -0.005935 8.66390 12.90599 4.87389 -0.053235 -0.002790 -0.058535 5.58374 1.72901 1.95249 -0.038853 0.022289 -0.023935 4.39282 2.45781 2.05806 0.053530 -0.029255 -0.061308 3.75392 2.86752 0.88746 -0.028188 0.020144 0.012269 4.27764 2.55065 13.16544 0.049645 -0.033493 0.049988 5.46431 1.81744 13.08400 -0.050121 0.027576 0.071102 6.13367 1.41531 0.70418 0.027368 -0.022422 0.008043 12.06164 6.88428 11.00635 0.016555 -0.014877 0.020528 3.39732 8.49132 1.84555 -0.061215 0.027870 0.040930 6.18686 2.14912 8.87771 0.017090 -0.009081 0.015905 8.40221 7.44224 12.42327 -0.008081 -0.003055 -0.008164 13.38831 13.01537 4.41699 -0.030278 0.005711 0.011143 12.28261 1.05328 10.95717 -0.000086 0.005071 -0.023485 6.71966 5.63201 4.92113 -0.013836 0.009889 -0.008273 3.76843 9.66640 9.52811 0.013369 -0.010492 -0.024788 12.04698 5.03675 7.37251 0.023220 -0.036431 0.017412 9.31064 10.57745 4.69022 -0.039086 0.027131 0.006387 3.78411 11.09484 6.74975 0.031401 -0.004007 -0.104498 12.17564 4.87048 12.17337 -0.013337 -0.001041 -0.010643 12.53149 8.98518 10.12489 0.007446 0.028431 -0.014327 3.09848 6.24198 2.45084 -0.014254 -0.039750 0.009542 3.32303 10.49099 0.60821 0.008987 -0.002650 0.008902 12.25545 11.47620 12.70560 -0.002819 0.037310 0.123286 7.76445 1.04790 10.23231 -0.010468 -0.023219 -0.004348 4.79838 3.82471 8.01776 -0.010594 0.028968 -0.009858 9.75844 5.74428 13.34526 0.019357 -0.021288 0.016626 6.48532 8.41942 11.45867 0.009798 0.013688 -0.001470 10.93592 2.76909 2.62708 -0.023227 -0.024951 -0.081687 11.94778 11.28535 5.07506 -0.004488 -0.000118 0.007676 1.50217 1.27210 4.60098 0.030750 0.027537 0.016872 10.35035 13.31382 10.36258 -0.000366 0.000994 -0.007632 2.25217 3.71981 11.07910 0.067598 0.016219 -0.011373 1.23296 1.01209 10.89430 -0.019508 -0.014376 -0.038767 4.71068 4.42937 5.14417 -0.018888 -0.004136 0.004165 8.18132 7.44264 4.89840 0.002260 0.021744 0.010776 2.02823 8.09955 9.19907 -0.001967 -0.005347 0.005033 5.93888 10.59743 9.43527 -0.001761 0.001142 -0.005997 6.20062 1.44107 3.16089 0.003070 -0.004316 -0.112758 10.52551 5.66634 9.04910 -0.006641 0.010963 0.024286 13.05496 4.90652 5.24139 0.030841 -0.051960 0.006620 8.78042 10.88107 6.96559 -0.026706 0.047089 -0.018627 10.24161 9.68576 2.73430 0.016948 -0.002259 -0.087112 1.34989 9.91396 11.97751 0.015323 -0.026632 0.024333 1.04199 5.26746 0.46865 -0.012659 0.026065 -0.025421 5.22827 10.36213 2.42466 -0.034294 0.005454 0.082381 5.38481 11.62474 4.56705 -0.017732 -0.033153 -0.006925 2.21738 9.21019 6.21972 0.036537 -0.007465 -0.079512 2.07306 7.93630 4.07933 0.018117 0.029374 0.010472 6.49686 11.56652 6.73464 -0.004998 0.019142 0.006255 7.51923 0.08813 7.74481 -0.007031 -0.000369 0.006492 3.60877 1.72571 8.53891 0.003371 -0.017455 -0.006342 2.58060 13.14926 7.53245 0.007698 0.007142 0.001673 5.36998 6.19310 9.73785 0.036977 -0.001886 0.024682 8.93750 3.29978 11.91679 -0.034159 0.006589 -0.021165 10.28875 7.69451 0.78073 -0.021118 0.039739 -0.050757 12.03190 9.43149 0.85148 -0.040635 0.021711 -0.055401 10.14443 11.48489 11.09761 0.027004 -0.036964 0.040918 8.40516 9.74046 10.99352 0.040569 -0.025679 0.039852 1.24635 11.84694 0.10405 -0.023135 0.025446 0.073450 1.81019 12.53615 2.43455 -0.030399 -0.006953 -0.032582 11.07684 13.06724 3.26502 0.024960 -0.025226 -0.069952 10.51554 12.27789 0.98253 0.044884 0.011416 0.032559 1.47584 1.83595 7.64660 -0.028939 -0.024504 0.001313 10.92419 12.22253 7.74582 0.038366 0.029676 -0.002565 9.80865 1.11540 11.99930 0.018124 0.020885 0.063472 9.16327 1.89168 0.71530 0.028985 -0.008523 -0.033756 13.28577 2.68182 1.65085 -0.017074 -0.028341 -0.065093 0.48659 1.85710 12.95048 -0.028222 0.006028 0.023000 8.97125 4.06751 1.19116 -0.009823 -0.005418 0.120495 7.05651 5.24547 2.24060 0.028515 -0.024413 0.074059 8.49861 4.13957 6.15512 0.001535 -0.001315 -0.126996 10.39758 2.90226 5.09656 -0.028801 0.024295 -0.072439 7.26622 9.10301 7.25663 -0.024077 -0.016725 -0.000651 3.14801 6.15360 7.20325 0.015656 0.015705 0.002429 1.12441 10.14333 9.33461 0.011105 0.016698 0.010579 13.43112 12.13566 9.98664 0.005379 0.009790 -0.002119 3.59143 0.32771 11.59759 -0.010894 -0.017043 -0.013319 4.76060 11.68137 11.08820 -0.012550 -0.012169 -0.009108 13.22963 3.36646 11.27110 0.010973 -0.006723 -0.079849 11.51052 3.42699 9.46877 0.036070 0.011049 -0.015448 1.17862 5.00972 6.95919 -0.008873 -0.048594 0.081237 2.91252 4.40472 8.62250 -0.029816 -0.012290 0.008916 11.82726 7.28857 3.73896 -0.037662 0.000275 0.101564 9.73772 8.42535 8.25628 0.034737 -0.000481 -0.098773 7.80190 10.64517 2.46017 0.011516 0.032159 0.043602 6.37217 12.53923 1.73781 0.051362 0.016131 0.069688 7.85454 1.43096 5.02915 -0.015581 -0.022469 -0.041449 9.29402 13.00088 5.75857 -0.043201 -0.016219 -0.062453 4.00518 2.70355 3.05121 0.016961 -0.005212 -0.109246 2.83213 3.44911 0.96490 0.041736 -0.017360 -0.003927 5.88156 1.54147 12.11187 -0.015610 0.012435 0.111478 7.07144 0.86388 0.62641 -0.036258 0.020783 0.009188 11.27740 6.63275 10.39412 0.042848 -0.007331 0.031184 3.76096 2.87643 12.26119 0.012327 -0.017039 0.104714 ----------------------------------------------------------------------------------- total drift: -0.038202 -0.060058 0.039300 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.5832623589 eV energy without entropy= -1428.6323004670 energy(sigma->0) = -1428.59960839 d Force = 0.1429471E+00[ 0.137E-03, 0.286E+00] d Energy = 0.1410516E+00 0.190E-02 d Force = 0.6222311E+02[ 0.615E+02, 0.630E+02] d Ewald = 0.6221989E+02 0.322E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 1) --------------------------------------- eigenvalue-minimisations : 900 total energy-change (2. order) :-0.5486480E-02 (-0.4723298E+00) number of electron 692.0000027 magnetization augmentation part 29.4883702 magnetization free energy = -0.142858875397E+04 energy without entropy= -0.142863930710E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 2) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) :-0.9728980E-02 (-0.1328798E-01) number of electron 692.0000026 magnetization augmentation part 29.4792703 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8084 0.8084 free energy = -0.142859848295E+04 energy without entropy= -0.142864842898E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 3) --------------------------------------- eigenvalue-minimisations : 1036 total energy-change (2. order) : 0.1633010E-02 (-0.4983326E-03) number of electron 692.0000026 magnetization augmentation part 29.4878346 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2467 0.9320 1.5615 free energy = -0.142859684994E+04 energy without entropy= -0.142864690856E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 4) --------------------------------------- eigenvalue-minimisations : 988 total energy-change (2. order) : 0.2768232E-03 (-0.3914979E-03) number of electron 692.0000026 magnetization augmentation part 29.4883949 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3107 2.1701 0.8810 0.8810 free energy = -0.142859657311E+04 energy without entropy= -0.142864631858E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 5) --------------------------------------- eigenvalue-minimisations : 1068 total energy-change (2. order) :-0.7518793E-05 (-0.5368325E-04) number of electron 692.0000026 magnetization augmentation part 29.4873931 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2736 2.3866 0.9727 0.9727 0.7625 free energy = -0.142859658063E+04 energy without entropy= -0.142864647199E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 6) --------------------------------------- eigenvalue-minimisations : 1044 total energy-change (2. order) : 0.2276480E-05 (-0.1314615E-04) number of electron 692.0000026 magnetization augmentation part 29.4867977 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2172 2.3761 1.0667 1.0667 0.7883 0.7883 free energy = -0.142859657836E+04 energy without entropy= -0.142864634836E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 7) --------------------------------------- eigenvalue-minimisations : 748 total energy-change (2. order) : 0.4673406E-05 (-0.2550352E-05) number of electron 692.0000026 magnetization augmentation part 29.4867977 magnetization free energy = -0.142859657368E+04 energy without entropy= -0.142864643910E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1544 2 -55.2433 3 -55.2657 4 -57.1815 5 -55.1085 6 -55.3121 7 -55.3281 8 -55.2100 9 -57.2424 10 -57.2658 11 -55.3585 12 -54.4388 13 -54.3177 14 -55.8716 15 -54.3708 16 -54.4873 17 -55.6975 18 -54.2735 19 -54.3747 20 -55.4234 21 -54.4299 22 -54.2691 23 -57.4318 24 -55.5493 25 -55.5472 26 -57.4794 27 -55.4483 28 -55.5544 29 -55.5205 30 -55.3688 31 -57.4101 32 -57.4606 33 -55.3440 34 -54.1439 35 -54.0957 36 -55.4558 37 -53.9090 38 -54.1676 39 -55.5894 40 -54.1553 41 -54.3264 42 -55.2817 43 -54.2821 44 -54.1368 45 -57.3251 46 -55.3584 47 -55.4404 48 -57.3207 49 -55.3024 50 -55.5071 51 -55.2805 52 -55.2236 53 -56.9640 54 -57.5162 55 -55.3977 56 -54.2275 57 -54.3081 58 -55.7192 59 -54.1945 60 -54.2946 61 -56.0034 62 -54.4085 63 -54.5830 64 -55.4356 65 -54.6945 66 -54.5412 67 -57.2314 68 -55.4100 69 -55.4109 70 -57.2978 71 -55.2487 72 -55.3544 73 -55.4002 74 -55.3293 75 -57.3384 76 -57.1883 77 -55.3268 78 -54.1852 79 -54.2377 80 -55.7652 81 -54.1535 82 -54.2069 83 -56.4592 84 -55.0369 85 -55.0389 86 -56.0588 87 -55.1969 88 -54.6344 89 -57.8748 90 -55.6174 91 -55.6246 92 -57.7293 93 -55.4323 94 -55.4586 95 -55.4395 96 -55.4203 97 -57.3605 98 -57.3044 99 -55.4814 100 -54.5689 101 -54.4573 102 -55.8886 103 -54.3448 104 -54.5484 105 -55.4862 106 -53.8091 107 -53.8672 108 -53.6766 109 -54.0004 110 -54.0644 111 -70.2906 112 -70.6207 113 -70.9218 114 -70.8801 115 -70.6987 116 -70.5678 117 -70.6028 118 -70.7034 119 -71.2080 120 -70.8392 121 -77.2630 122 -75.8403 123 -75.8138 124 -75.9300 125 -75.9987 126 -76.8714 127 -76.0966 128 -76.1901 129 -76.1398 130 -76.1597 131 -77.2980 132 -76.0911 133 -75.9437 134 -75.5348 135 -75.7639 136 -77.1988 137 -75.8532 138 -76.0268 139 -76.0206 140 -75.8884 141 -77.1436 142 -76.6801 143 -76.4379 144 -76.0589 145 -75.9650 146 -37.9506 147 -38.0973 148 -37.6203 149 -37.6240 150 -37.7494 151 -37.7456 152 -37.4909 153 -37.5199 154 -37.7621 155 -37.6611 156 -38.4141 157 -38.2161 158 -37.2992 159 -37.4312 160 -36.9733 161 -37.2988 162 -37.3371 163 -37.4160 164 -37.5833 165 -37.4367 166 -38.2748 167 -38.1039 168 -37.2555 169 -37.7155 170 -37.4144 171 -37.4289 172 -37.6390 173 -37.7340 174 -38.0571 175 -37.8776 176 -38.1702 177 -38.2605 178 -37.2788 179 -37.6828 180 -37.3864 181 -37.2114 182 -37.9033 183 -38.1072 184 -38.2026 185 -37.7503 186 -38.3329 187 -38.3676 188 -37.7127 189 -37.7667 190 -37.6185 191 -37.8358 192 -36.9024 193 -37.0442 194 -37.3546 195 -37.5798 196 -39.8746 197 -36.8312 E-fermi : -0.4131 XC(G=0): -7.3499 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9637 2.00000 2 -22.6696 2.00000 3 -22.6472 2.00000 4 -22.6169 2.00000 5 -22.5850 2.00000 6 -22.5657 2.00000 7 -22.5517 2.00000 8 -22.5157 2.00000 9 -22.4273 2.00000 10 -22.4270 2.00000 11 -22.3945 2.00000 12 -22.3792 2.00000 13 -22.3510 2.00000 14 -22.2821 2.00000 15 -22.2201 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5.03512 7.37306 -0.019903 0.054935 -0.062346 9.30894 10.57818 4.69157 0.030897 -0.046354 -0.044195 3.78577 11.09351 6.74235 0.017326 0.110271 0.100777 12.17514 4.87119 12.17251 0.001113 -0.004293 -0.002091 12.53274 8.98382 10.12668 0.039615 -0.087607 0.087816 3.09689 6.24281 2.44877 -0.030757 0.060891 -0.072819 3.32340 10.49028 0.60880 0.005280 -0.009218 0.012111 12.25568 11.47897 12.71381 -0.052979 -0.057429 -0.072309 7.76315 1.04767 10.23164 -0.024787 0.034394 -0.002508 4.80055 3.82524 8.01981 0.079568 -0.010905 0.076362 9.75693 5.74407 13.34413 -0.092962 0.011355 -0.066441 6.48620 8.41985 11.45870 0.031245 -0.035681 0.000054 10.93504 2.76719 2.62109 -0.068043 0.038546 0.085102 11.94791 11.28598 5.07568 -0.012078 0.007463 0.018290 1.50231 1.27227 4.60305 -0.055729 -0.052913 0.066762 10.35082 13.31404 10.36196 0.003472 -0.001073 -0.010094 2.25256 3.72043 11.07408 0.052944 0.006219 -0.004142 1.23137 1.01160 10.89187 0.016943 0.010851 -0.008720 4.71003 4.42976 5.14457 0.017482 0.049949 0.027594 8.18036 7.44333 4.89960 -0.015594 0.013597 0.021744 2.02867 8.09934 9.19921 0.016065 -0.004942 -0.002532 5.93817 10.59683 9.43465 -0.002763 -0.019796 -0.023649 6.20008 1.44127 3.15334 0.102376 -0.054571 0.098794 10.52819 5.66810 9.04454 0.048290 0.041510 -0.105189 13.05383 4.90560 5.24490 -0.114951 0.079365 0.137358 8.78130 10.88114 6.96046 0.055687 -0.056317 -0.115760 10.24144 9.68543 2.73926 -0.032080 -0.022668 0.382390 1.35074 9.91251 11.97881 0.021588 -0.022232 0.029084 1.04128 5.26880 0.46730 -0.015042 0.022697 -0.024323 5.22590 10.36223 2.42982 0.009168 0.022264 0.018811 5.38420 11.62330 4.56671 -0.002561 -0.013925 -0.001248 2.21979 9.20989 6.21483 -0.002257 -0.016638 -0.021752 2.07368 7.93751 4.07985 0.005623 0.015011 0.004176 6.49652 11.56765 6.73503 0.005196 0.013463 0.001932 7.51896 0.08812 7.74521 0.005879 -0.001905 0.007182 3.60909 1.72459 8.53848 -0.005267 -0.000716 0.002969 2.58082 13.14963 7.53256 0.001895 0.008665 0.000995 5.37215 6.19292 9.73927 0.014427 0.016514 0.010977 8.93555 3.30022 11.91561 -0.026685 -0.006622 -0.019562 10.28753 7.69720 0.77746 -0.014171 -0.007867 -0.003644 12.02915 9.43275 0.84788 0.003123 0.010771 0.002704 10.14598 11.48248 11.10014 0.020555 -0.002411 0.011253 8.40783 9.73895 10.99611 0.012793 -0.013712 0.005862 1.24489 11.84842 0.10833 0.009596 0.011289 0.038318 1.80887 12.53577 2.43282 -0.011353 -0.004856 -0.016501 11.07849 13.06574 3.26087 -0.033450 -0.002387 -0.008358 10.51761 12.27849 0.98423 0.019369 0.008816 0.020918 1.47479 1.83501 7.64666 -0.031734 -0.029327 -0.001377 10.92586 12.22382 7.74571 0.037344 0.029575 -0.004994 9.80976 1.11661 12.00294 -0.014380 0.002458 0.027458 9.16442 1.89118 0.71351 0.013765 -0.007109 -0.024997 13.28465 2.68015 1.64703 0.010772 -0.012254 -0.028644 0.48562 1.85741 12.95163 -0.022906 0.006052 0.015872 8.97059 4.06715 1.19928 -0.008467 0.004812 0.011614 7.05813 5.24407 2.24475 -0.013744 0.009489 0.024996 8.49877 4.13946 6.14667 0.000357 -0.001672 -0.013330 10.39598 2.90363 5.09248 -0.000600 0.004243 -0.038070 7.26525 9.10236 7.25660 -0.017254 -0.010336 -0.001338 3.14850 6.15424 7.20339 0.023751 0.018346 -0.000238 1.12515 10.14444 9.33532 -0.003606 -0.002609 0.000895 13.43120 12.13622 9.98648 0.016800 0.002208 -0.001297 3.59068 0.32657 11.59670 0.001731 -0.007119 -0.004792 4.75995 11.68067 11.08770 -0.005949 -0.010430 -0.008176 13.23066 3.36576 11.26543 -0.036460 0.040912 0.081163 11.51215 3.42752 9.46800 0.003970 0.009944 -0.008789 1.17780 5.00654 6.96464 0.026993 -0.000074 -0.016033 2.91123 4.40408 8.62294 0.003860 -0.006470 0.012905 11.82475 7.28881 3.74541 -0.003532 -0.021667 0.042270 9.74007 8.42507 8.24998 0.004464 0.022596 -0.049235 7.80257 10.64708 2.46267 0.009326 0.002870 0.023268 6.37555 12.54023 1.74240 0.015434 0.003159 0.014916 7.85368 1.42969 5.02680 -0.010743 0.001747 -0.020363 9.29108 12.99985 5.75433 -0.009897 -0.001563 -0.004989 4.00651 2.70304 3.04423 -0.011927 0.013201 -0.013496 2.83386 3.44855 0.96475 0.021060 -0.004491 0.001209 5.88030 1.54241 12.11900 0.013666 -0.006693 0.019612 7.06995 0.86471 0.62687 -0.009351 0.004035 0.006638 11.28004 6.63239 10.39595 -0.012897 -0.022147 -0.020093 3.76190 2.87529 12.26752 -0.009971 -0.002378 0.041851 ----------------------------------------------------------------------------------- total drift: -0.038748 -0.050193 0.042899 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.5965736821 eV energy without entropy= -1428.6464391025 energy(sigma->0) = -1428.61319549 d Force = 0.1310195E-01[-0.144E-01, 0.406E-01] d Energy = 0.1331132E-01-0.209E-03 d Force =-0.4438865E+02[-0.446E+02,-0.442E+02] d Ewald =-0.4438856E+02-0.853E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013311 1 .order -0.013102 -0.040646 0.014442 (g-gl).g = 0.482E-01 g.g = 0.480E-01 gl.gl = 0.111E+00 g(Force) = 0.480E-01 g(Stress)= 0.000E+00 ortho =-0.180E-03 gamma = 0.43395 trial = 0.84756 opt step = 0.62906 (harmonic = 0.62536) maximal distance =0.00919509 next E = -1428.598432 (d E = -0.01517) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 1) --------------------------------------- eigenvalue-minimisations : 900 total energy-change (2. order) :-0.1340055E-02 (-0.3133230E-01) number of electron 692.0000027 magnetization augmentation part 29.4807053 magnetization free energy = -0.142859791841E+04 energy without entropy= -0.142864741988E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 2) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) :-0.6175059E-03 (-0.8774854E-03) number of electron 692.0000027 magnetization augmentation part 29.4831190 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8034 0.8034 free energy = -0.142859853592E+04 energy without entropy= -0.142864819675E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 3) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) : 0.1116417E-03 (-0.3275179E-04) number of electron 692.0000027 magnetization augmentation part 29.4808831 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2403 0.9454 1.5351 free energy = -0.142859842427E+04 energy without entropy= -0.142864805595E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 4) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) : 0.1900119E-04 (-0.2639630E-04) number of electron 692.0000027 magnetization augmentation part 29.4806644 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3069 2.1598 0.8805 0.8805 free energy = -0.142859840527E+04 energy without entropy= -0.142864811994E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 5) --------------------------------------- eigenvalue-minimisations : 804 total energy-change (2. order) : 0.4806061E-06 (-0.3447349E-05) number of electron 692.0000027 magnetization augmentation part 29.4806644 magnetization free energy = -0.142859840479E+04 energy without entropy= -0.142864808970E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1548 2 -55.2434 3 -55.2650 4 -57.1814 5 -55.1080 6 -55.3122 7 -55.3276 8 -55.2095 9 -57.2435 10 -57.2670 11 -55.3620 12 -54.4431 13 -54.3228 14 -55.8743 15 -54.3763 16 -54.4916 17 -55.6948 18 -54.2724 19 -54.3733 20 -55.4210 21 -54.4280 22 -54.2667 23 -57.4326 24 -55.5485 25 -55.5462 26 -57.4796 27 -55.4474 28 -55.5536 29 -55.5193 30 -55.3678 31 -57.4107 32 -57.4600 33 -55.3444 34 -54.1452 35 -54.0975 36 -55.4567 37 -53.9089 38 -54.1680 39 -55.5925 40 -54.1600 41 -54.3296 42 -55.2845 43 -54.2862 44 -54.1424 45 -57.3254 46 -55.3579 47 -55.4397 48 -57.3205 49 -55.3015 50 -55.5068 51 -55.2800 52 -55.2237 53 -56.9643 54 -57.5142 55 -55.3986 56 -54.2292 57 -54.3107 58 -55.7195 59 -54.1971 60 -54.2959 61 -56.0051 62 -54.4109 63 -54.5856 64 -55.4359 65 -54.6964 66 -54.5419 67 -57.2311 68 -55.4092 69 -55.4105 70 -57.2967 71 -55.2484 72 -55.3542 73 -55.3997 74 -55.3290 75 -57.3384 76 -57.1885 77 -55.3261 78 -54.1849 79 -54.2372 80 -55.7639 81 -54.1529 82 -54.2065 83 -56.4621 84 -55.0371 85 -55.0372 86 -56.0556 87 -55.1976 88 -54.6354 89 -57.8755 90 -55.6166 91 -55.6237 92 -57.7299 93 -55.4315 94 -55.4579 95 -55.4395 96 -55.4199 97 -57.3625 98 -57.3062 99 -55.4771 100 -54.5679 101 -54.4573 102 -55.8869 103 -54.3427 104 -54.5469 105 -55.4884 106 -53.8148 107 -53.8728 108 -53.6815 109 -54.0059 110 -54.0696 111 -70.2865 112 -70.6173 113 -70.9177 114 -70.8776 115 -70.6974 116 -70.5675 117 -70.6018 118 -70.7027 119 -71.1981 120 -70.8249 121 -77.2621 122 -75.8424 123 -75.8174 124 -75.9350 125 -76.0008 126 -76.8726 127 -76.1000 128 -76.1936 129 -76.1444 130 -76.1605 131 -77.2979 132 -76.0924 133 -75.9451 134 -75.5359 135 -75.7675 136 -77.1971 137 -75.8543 138 -76.0263 139 -76.0209 140 -75.8893 141 -77.1419 142 -76.6875 143 -76.4454 144 -76.0683 145 -75.9790 146 -37.9507 147 -38.0977 148 -37.6181 149 -37.6223 150 -37.7475 151 -37.7458 152 -37.4903 153 -37.5185 154 -37.7604 155 -37.6593 156 -38.4113 157 -38.2147 158 -37.2963 159 -37.4277 160 -36.9703 161 -37.2957 162 -37.3356 163 -37.4159 164 -37.5794 165 -37.4359 166 -38.2741 167 -38.1049 168 -37.2533 169 -37.7140 170 -37.4120 171 -37.4286 172 -37.6346 173 -37.7300 174 -38.0514 175 -37.8746 176 -38.1704 177 -38.2604 178 -37.2784 179 -37.6830 180 -37.3855 181 -37.2115 182 -37.8902 183 -38.1042 184 -38.1964 185 -37.7467 186 -38.3295 187 -38.3651 188 -37.7103 189 -37.7627 190 -37.6148 191 -37.8318 192 -36.8990 193 -37.0436 194 -37.3514 195 -37.5781 196 -39.8675 197 -36.8299 E-fermi : -0.4119 XC(G=0): -7.3507 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9681 2.00000 2 -22.6667 2.00000 3 -22.6428 2.00000 4 -22.6190 2.00000 5 -22.5830 2.00000 6 -22.5686 2.00000 7 -22.5473 2.00000 8 -22.5193 2.00000 9 -22.4413 2.00000 10 -22.4292 2.00000 11 -22.3957 2.00000 12 -22.3807 2.00000 13 -22.3511 2.00000 14 -22.2785 2.00000 15 -22.2212 2.00000 16 -22.0960 2.00000 17 -22.0793 2.00000 18 -21.9461 2.00000 19 -21.9228 2.00000 20 -21.8836 2.00000 21 -21.8815 2.00000 22 -21.8584 2.00000 23 -21.7916 2.00000 24 -21.7341 2.00000 25 -21.5053 2.00000 26 -20.2628 2.00000 27 -19.9433 2.00000 28 -19.8804 2.00000 29 -19.8745 2.00000 30 -19.7352 2.00000 31 -19.7018 2.00000 32 -19.6950 2.00000 33 -19.6813 2.00000 34 -19.6399 2.00000 35 -19.3798 2.00000 36 -18.1636 2.00000 37 -18.0982 2.00000 38 -17.9431 2.00000 39 -17.9224 2.00000 40 -17.7351 2.00000 41 -17.2788 2.00000 42 -17.1294 2.00000 43 -17.1128 2.00000 44 -16.9754 2.00000 45 -16.8951 2.00000 46 -16.8316 2.00000 47 -16.7634 2.00000 48 -16.6855 2.00000 49 -16.5897 2.00000 50 -16.4072 2.00000 51 -16.0206 2.00000 52 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102 -11.0727 2.00000 103 -11.0395 2.00000 104 -10.9895 2.00000 105 -10.9652 2.00000 106 -10.8882 2.00000 107 -10.8299 2.00000 108 -10.6869 2.00000 109 -10.6507 2.00000 110 -10.5715 2.00000 111 -10.5469 2.00000 112 -10.5224 2.00000 113 -10.4188 2.00000 114 -10.3693 2.00000 115 -10.3278 2.00000 116 -10.2677 2.00000 117 -10.2628 2.00000 118 -10.2034 2.00000 119 -10.1816 2.00000 120 -10.0958 2.00000 121 -10.0574 2.00000 122 -9.9993 2.00000 123 -9.9210 2.00000 124 -9.8013 2.00000 125 -9.7075 2.00000 126 -9.5705 2.00000 127 -9.4746 2.00000 128 -9.4161 2.00000 129 -9.3312 2.00000 130 -9.2181 2.00000 131 -9.1713 2.00000 132 -9.1095 2.00000 133 -9.0915 2.00000 134 -9.0368 2.00000 135 -8.9494 2.00000 136 -8.8609 2.00000 137 -8.8116 2.00000 138 -8.7990 2.00000 139 -8.7853 2.00000 140 -8.7058 2.00000 141 -8.6933 2.00000 142 -8.4652 2.00000 143 -8.3986 2.00000 144 -8.3461 2.00000 145 -8.2786 2.00000 146 -8.1364 2.00000 147 -8.0984 2.00000 148 -8.0764 2.00000 149 -8.0087 2.00000 150 -7.8965 2.00000 151 -7.8556 2.00000 152 -7.8385 2.00000 153 -7.7883 2.00000 154 -7.7755 2.00000 155 -7.6988 2.00000 156 -7.6580 2.00000 157 -7.6141 2.00000 158 -7.5685 2.00000 159 -7.5203 2.00000 160 -7.4157 2.00000 161 -7.3874 2.00000 162 -7.3425 2.00000 163 -7.2958 2.00000 164 -7.2145 2.00000 165 -7.1942 2.00000 166 -7.1621 2.00000 167 -7.1369 2.00000 168 -7.1197 2.00000 169 -7.1123 2.00000 170 -7.0989 2.00000 171 -7.0513 2.00000 172 -7.0298 2.00000 173 -7.0194 2.00000 174 -6.9871 2.00000 175 -6.9609 2.00000 176 -6.9360 2.00000 177 -6.9025 2.00000 178 -6.8806 2.00000 179 -6.8494 2.00000 180 -6.8159 2.00000 181 -6.8068 2.00000 182 -6.7893 2.00000 183 -6.7419 2.00000 184 -6.7360 2.00000 185 -6.6866 2.00000 186 -6.6822 2.00000 187 -6.6568 2.00000 188 -6.6364 2.00000 189 -6.5882 2.00000 190 -6.5737 2.00000 191 -6.5233 2.00000 192 -6.4775 2.00000 193 -6.4618 2.00000 194 -6.4417 2.00000 195 -6.3983 2.00000 196 -6.3795 2.00000 197 -6.3758 2.00000 198 -6.3520 2.00000 199 -6.3283 2.00000 200 -6.2893 2.00000 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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 -3813.97036 93.87910 -2937.74942 -200.55997 2256.75790 1126.51705 Hartree 6005.45681 9669.14729 6529.88330 -323.91736 1152.87418 213.02868 E(xc) -2771.68490 -2773.54191 -2771.05569 1.00223 5.79577 4.89407 Local -10825.33699-18487.46145-12277.40058 551.45831 -3339.00093 -1259.85952 n-local -1258.99963 -1257.69684 -1256.00180 -8.19203 0.13599 -5.10860 augment 137.18379 139.44405 140.82573 -0.36402 2.29946 0.25243 Kinetic 11609.01815 11701.76460 11648.25739 -17.21240 -81.80271 -75.81222 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -22.5187569 -18.6507636 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0.115E+02, 0.115E+02] d Ewald = 0.1147643E+02 0.137E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 1) --------------------------------------- eigenvalue-minimisations : 900 total energy-change (2. order) : 0.7239799E-02 (-0.3525052E+00) number of electron 692.0000025 magnetization augmentation part 29.5158115 magnetization free energy = -0.142859116547E+04 energy without entropy= -0.142864146349E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 2) --------------------------------------- eigenvalue-minimisations : 1052 total energy-change (2. order) :-0.6575495E-02 (-0.9684010E-02) number of electron 692.0000025 magnetization augmentation part 29.5132062 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9412 0.9412 free energy = -0.142859774097E+04 energy without entropy= -0.142864800784E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 3) --------------------------------------- eigenvalue-minimisations : 1036 total energy-change (2. order) : 0.1035092E-02 (-0.3192462E-03) number of electron 692.0000025 magnetization augmentation part 29.5173722 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3845 0.9816 1.7874 free energy = -0.142859670588E+04 energy without entropy= -0.142864689237E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 4) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) : 0.1433427E-03 (-0.2041042E-03) number of electron 692.0000025 magnetization augmentation part 29.5182306 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3672 2.1830 0.9592 0.9592 free energy = -0.142859656253E+04 energy without entropy= -0.142864659812E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 5) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) :-0.1358792E-05 (-0.3010531E-04) number of electron 692.0000025 magnetization augmentation part 29.5163288 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3452 2.3445 1.0738 1.0738 0.8886 free energy = -0.142859656389E+04 energy without entropy= -0.142864666485E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 6) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) : 0.1077955E-05 (-0.5928159E-05) number of electron 692.0000025 magnetization augmentation part 29.5163288 magnetization free energy = -0.142859656282E+04 energy without entropy= -0.142864668794E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1534 2 -55.2378 3 -55.2570 4 -57.1782 5 -55.1021 6 -55.3052 7 -55.3201 8 -55.2044 9 -57.2485 10 -57.2638 11 -55.3672 12 -54.4428 13 -54.3245 14 -55.8734 15 -54.3787 16 -54.4959 17 -55.6917 18 -54.2655 19 -54.3685 20 -55.4152 21 -54.4228 22 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-0.071 -4.369 2.239 0.287 0.051 0.244 0.067 0.003 0.046 -0.454 0.287 1.887 -0.201 0.249 0.204 -0.039 0.035 -0.030 0.051 -0.201 1.400 0.207 -0.039 0.119 0.027 -0.319 0.244 0.249 0.207 1.529 0.035 0.027 0.131 -0.106 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006 -0.003 0.003 -0.039 0.119 0.027 -0.007 0.011 0.003 -0.071 0.046 0.035 0.027 0.131 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3792.32260 114.46302 -2940.48188 -206.66321 2255.76156 1128.58892 Hartree 6016.30233 9683.58868 6540.50084 -327.49184 1152.82740 216.94444 E(xc) -2772.53484 -2774.39964 -2772.01477 0.99488 5.79313 4.88783 Local -10853.89563-18520.27396-12287.89301 560.63820 -3338.29063 -1266.60888 n-local -1260.31410 -1258.97206 -1257.89667 -8.15223 0.19698 -5.03341 augment 137.15006 139.41901 140.89117 -0.35913 2.29744 0.25057 Kinetic 11611.75958 11704.74532 11658.42962 -17.22632 -81.90454 -75.47121 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.0408208 -15.6152419 -22.6503113 1.7403434 -3.3186575 3.5582571 in kB -11.7659372 -10.1840132 -14.7721738 1.1350244 -2.1643758 2.3206389 external PRESSURE = -12.2407081 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 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-.394E-12 0.270E-12 0.490E-12 -.860E+01 -.468E+01 -.594E+02 -.411E-01 0.137E-01 -.163E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.60132 5.99160 11.92673 0.032348 0.033853 0.011872 0.29622 6.68988 12.52705 0.061532 -0.048555 0.085135 0.38685 7.96362 11.94953 -0.010188 0.002271 -0.007270 12.77764 8.07833 10.91464 0.044631 -0.029535 0.061280 1.31062 8.90495 12.39055 0.021170 -0.006150 0.026318 2.12098 8.48911 13.44343 -0.036341 0.043867 -0.059259 2.04403 7.20609 0.46344 0.027347 0.010986 0.036461 1.13603 6.25571 0.01203 -0.027087 0.015283 -0.033634 2.89476 7.17488 1.68402 -0.054066 0.056713 -0.037614 3.01436 9.31823 0.75182 -0.027298 -0.024195 -0.010097 3.65616 9.06994 3.12609 -0.105634 -0.107212 -0.033041 4.58946 10.09104 3.27190 0.074919 0.110937 0.016428 4.67688 10.80292 4.47158 -0.046300 -0.094780 -0.081794 3.82368 10.46684 5.51983 0.088403 0.128173 0.043178 2.89752 9.42830 5.38591 -0.071782 -0.107833 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0.010984 1.17801 5.00509 6.96677 0.012453 0.007022 -0.023462 2.91064 4.40363 8.62342 0.080094 0.013020 -0.003964 11.82354 7.28845 3.74923 0.019251 -0.029355 -0.020953 9.74121 8.42543 8.24609 -0.016190 0.023738 0.002989 7.80307 10.64802 2.46433 -0.001526 -0.035480 -0.009601 6.37740 12.54076 1.74477 0.011571 -0.010327 0.001081 7.85305 1.42913 5.02528 -0.003107 0.044372 0.015996 9.28956 12.99934 5.75233 -0.010007 0.006876 0.000321 4.00684 2.70309 3.04077 -0.002784 0.007437 0.027448 2.83520 3.44813 0.96469 -0.084634 0.062024 0.015558 5.88004 1.54268 12.12266 0.006696 -0.002588 -0.006519 7.06898 0.86524 0.62723 0.081738 -0.051291 -0.003781 11.28098 6.63175 10.39638 0.028250 -0.001856 0.009964 3.76210 2.87473 12.27131 -0.022263 0.005511 -0.027228 ----------------------------------------------------------------------------------- total drift: -0.023110 -0.042420 0.049786 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.5965628158 eV energy without entropy= -1428.6466879441 energy(sigma->0) = -1428.61327119 d Force =-0.2052566E-02[-0.287E-01, 0.246E-01] d Energy =-0.1841977E-02-0.211E-03 d Force =-0.3949948E+02[-0.396E+02,-0.394E+02] d Ewald =-0.3949936E+02-0.127E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: 0.001842 1 .order 0.002053 -0.024584 0.028689 (g-gl).g = 0.422E-01 g.g = 0.426E-01 gl.gl = 0.480E-01 g(Force) = 0.426E-01 g(Stress)= 0.000E+00 ortho = 0.216E-04 gamma = 0.87933 trial = 0.57731 opt step = 0.26982 (harmonic = 0.26641) maximal distance =0.00478601 next E = -1428.604171 (d E = -0.00577) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 1) --------------------------------------- eigenvalue-minimisations : 900 total energy-change (2. order) :-0.6101208E-02 (-0.9977305E-01) number of electron 692.0000026 magnetization augmentation part 29.4975257 magnetization free energy = -0.142860266510E+04 energy without entropy= -0.142865255774E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 2) --------------------------------------- eigenvalue-minimisations : 1052 total energy-change (2. order) :-0.1836022E-02 (-0.2786568E-02) number of electron 692.0000026 magnetization augmentation part 29.4993355 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9246 0.9246 free energy = -0.142860450112E+04 energy without entropy= -0.142865440071E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 3) --------------------------------------- eigenvalue-minimisations : 1044 total energy-change (2. order) : 0.3022027E-03 (-0.9059939E-04) number of electron 692.0000026 magnetization augmentation part 29.4969032 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3746 0.9809 1.7682 free energy = -0.142860419892E+04 energy without entropy= -0.142865416118E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 4) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) : 0.4138620E-04 (-0.6065639E-04) number of electron 692.0000026 magnetization augmentation part 29.4962660 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3606 2.1718 0.9549 0.9549 free energy = -0.142860415754E+04 energy without entropy= -0.142865421610E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 5) --------------------------------------- eigenvalue-minimisations : 988 total energy-change (2. order) :-0.9975483E-06 (-0.8813224E-05) number of electron 692.0000026 magnetization augmentation part 29.4962660 magnetization free energy = -0.142860415853E+04 energy without entropy= -0.142865420682E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1541 2 -55.2411 3 -55.2616 4 -57.1798 5 -55.1056 6 -55.3095 7 -55.3247 8 -55.2078 9 -57.2467 10 -57.2663 11 -55.3653 12 -54.4437 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6.37675 -0.000767 0.005069 0.006909 7.18612 6.88515 5.34320 0.009372 -0.005115 -0.010136 6.39111 8.45134 7.24804 0.000492 -0.005391 -0.004673 5.32377 8.65920 8.11154 0.015379 -0.003503 -0.021337 4.16938 7.87489 8.07146 -0.018312 -0.017625 -0.012595 4.04414 6.77232 7.22087 0.002982 0.003274 -0.003015 3.16762 8.49889 8.98574 0.000202 0.000785 -0.007986 5.12673 9.75736 9.09041 -0.014052 0.006064 0.003376 3.06407 10.78895 10.06623 0.001579 -0.008327 -0.014496 1.69988 10.94450 9.79489 0.012474 -0.013433 -0.003785 1.03012 12.11316 10.14777 0.001897 0.002527 0.001957 1.73298 13.19307 10.69011 -0.015335 -0.011389 -0.021199 3.06234 12.99545 11.07901 -0.003874 -0.006952 -0.006613 3.72048 11.79819 10.79344 -0.001122 -0.007762 -0.007574 1.49089 3.64867 10.10269 0.035669 -0.008887 0.052941 0.09151 3.07101 10.25597 0.021199 -0.043341 -0.072621 12.56831 3.59618 9.26437 0.001293 0.021052 -0.029885 12.96658 4.30696 8.18216 -0.014316 -0.006849 0.024734 0.90576 4.53034 7.90718 -0.034988 0.000420 -0.002629 1.85959 4.18925 8.80363 -0.019391 -0.004153 -0.031756 11.07957 5.87210 7.96296 -0.008421 0.030384 0.045047 10.87056 6.99842 7.04579 0.019439 -0.028659 -0.007343 11.51461 6.71146 5.83378 0.022923 -0.021290 -0.012144 12.30318 5.46755 6.02426 -0.014799 0.004204 0.022165 11.39148 7.53552 4.71661 0.003197 -0.011743 -0.007699 10.63320 8.68179 4.92913 -0.017119 0.023968 0.003646 10.11126 9.01569 6.18028 -0.012678 0.007510 0.024598 10.18886 8.18222 7.28466 -0.012710 -0.002943 0.017286 9.33554 10.26404 6.05315 -0.002033 -0.014205 0.028126 10.09957 9.66634 3.94959 0.008451 -0.024976 0.041615 8.61541 11.69532 4.16759 -0.006700 -0.019335 -0.008337 7.82359 11.58393 3.01933 0.006945 -0.013320 0.017618 7.02974 12.65444 2.60716 -0.002116 -0.004896 -0.012352 7.03026 0.37007 3.35442 -0.004706 0.027721 -0.017499 7.86726 0.49494 4.47013 -0.029845 0.018004 -0.026383 8.66103 12.90555 4.87097 -0.012727 0.013407 0.010887 5.58293 1.72927 1.94970 0.034042 -0.036764 -0.018121 4.39465 2.45696 2.05396 -0.011383 0.007721 0.008554 3.75371 2.86782 0.88791 0.012489 -0.005214 -0.000355 4.27905 2.54956 13.16958 -0.032289 0.017039 0.005676 5.46287 1.81808 13.08898 0.022562 -0.016819 0.004795 6.13386 1.41477 0.70498 -0.005435 -0.003708 -0.002555 12.06322 6.88328 11.00819 0.011415 0.013013 0.002399 3.39296 8.49348 1.84793 -0.029842 0.021868 -0.001767 6.18815 2.14897 8.87910 -0.015939 0.009133 -0.006841 8.40149 7.44183 12.42249 -0.003486 0.005206 -0.009416 13.38609 13.01579 4.41779 -0.001496 0.026089 -0.003213 12.28245 1.05381 10.95562 -0.004253 0.025470 0.000463 6.71871 5.63291 4.92088 0.000484 0.004899 0.013311 3.76943 9.66530 9.52609 -0.014425 0.002891 -0.013212 12.04802 5.03550 7.37253 0.004522 0.020895 -0.021398 9.30907 10.57783 4.69122 0.011695 -0.021298 -0.016813 3.78607 11.09451 6.74278 -0.006888 0.038876 0.044188 12.17510 4.87116 12.17244 -0.009763 -0.036314 0.005239 12.53317 8.98305 10.12751 0.015641 0.002378 0.010603 3.09651 6.24328 2.44805 -0.008074 -0.022226 0.004911 3.32348 10.49017 0.60896 0.012318 0.024653 0.009060 12.25517 11.47862 12.71372 -0.018937 -0.019905 -0.043829 7.76285 1.04792 10.23158 0.012604 -0.030173 0.019211 4.80132 3.82525 8.02055 -0.002427 0.022255 -0.001260 9.75607 5.74410 13.34353 -0.001953 -0.017938 0.004220 6.48656 8.41956 11.45870 -0.009536 0.019373 -0.012949 10.93428 2.76743 2.62150 -0.019548 0.009486 0.031617 11.94779 11.28607 5.07589 -0.019544 -0.006872 0.012439 1.50188 1.27186 4.60380 0.016285 0.011354 0.020860 10.35086 13.31404 10.36182 -0.003637 -0.005749 -0.009934 2.25331 3.72056 11.07389 0.002926 -0.003950 -0.035427 1.23144 1.01166 10.89161 0.014198 0.018045 -0.008766 4.71012 4.43024 5.14487 -0.022807 -0.006690 0.009157 8.18020 7.44355 4.89987 -0.009443 0.016302 0.017273 2.02882 8.09927 9.19920 0.009534 -0.009978 -0.004105 5.93812 10.59663 9.43438 0.015913 -0.001372 -0.015697 6.20105 1.44075 3.15372 0.032973 0.005527 0.046613 10.52869 5.66857 9.04352 -0.007979 0.012455 0.018697 13.05279 4.90617 5.24632 0.047685 -0.044310 -0.028141 8.78178 10.88075 6.95917 -0.038742 0.047960 0.039505 10.24119 9.68519 2.74277 0.022534 -0.011181 -0.094138 1.35102 9.91218 11.97920 0.020315 -0.007000 0.020223 1.04108 5.26914 0.46695 -0.013494 0.000338 -0.010057 5.22582 10.36246 2.43040 0.005524 0.015442 0.011467 5.38410 11.62301 4.56666 0.021157 0.012427 0.001016 2.21995 9.20970 6.21424 0.001380 -0.011171 -0.017856 2.07381 7.93778 4.07994 -0.019442 -0.011653 -0.002054 6.49654 11.56787 6.73508 0.005423 0.010552 0.000869 7.51898 0.08810 7.74531 0.012660 -0.001305 0.007824 3.60905 1.72450 8.53848 -0.000212 -0.006084 0.001209 2.58087 13.14974 7.53257 -0.004727 0.005976 0.000976 5.37247 6.19307 9.73950 0.004803 0.019203 0.002739 8.93514 3.30019 11.91532 -0.014545 -0.011992 -0.010767 10.28729 7.69732 0.77718 -0.009767 -0.005114 -0.002726 12.02899 9.43296 0.84764 0.000306 0.005128 0.004305 10.14631 11.48228 11.10045 0.016507 0.000189 0.005398 8.40815 9.73869 10.99636 0.015398 -0.008680 0.003680 1.24487 11.84865 0.10905 0.012371 0.006778 0.026982 1.80863 12.53570 2.43251 0.020567 -0.002476 0.000805 11.07830 13.06559 3.26046 -0.032166 0.001174 0.004139 10.51800 12.27863 0.98458 -0.015881 0.005756 0.007754 1.47436 1.83462 7.64666 0.005703 -0.000752 -0.002465 10.92638 12.22423 7.74565 0.007832 0.006595 -0.003918 9.80971 1.11674 12.00350 -0.021355 -0.004919 0.008392 9.16468 1.89107 0.71311 -0.022913 -0.006931 -0.011734 13.28466 2.67990 1.64645 0.010161 -0.008853 -0.019740 0.48528 1.85750 12.95188 0.017528 0.002559 0.001004 8.97047 4.06717 1.19998 -0.012932 0.005205 0.022234 7.05813 5.24405 2.24534 -0.026332 0.019787 0.000403 8.49878 4.13944 6.14592 0.005734 -0.004444 -0.028943 10.39584 2.90378 5.09178 0.016071 -0.007785 -0.014548 7.26498 9.10219 7.25658 0.006729 0.006294 -0.001839 3.14880 6.15448 7.20340 0.000563 0.002211 -0.000741 1.12517 10.14450 9.33538 -0.002209 -0.001897 0.000730 13.43138 12.13628 9.98645 0.004342 0.000653 -0.003838 3.59065 0.32642 11.59659 -0.001354 -0.010735 -0.007627 4.75983 11.68051 11.08758 0.002440 -0.009050 -0.004594 13.23037 3.36612 11.26581 -0.011964 0.018964 0.014816 11.51235 3.42767 9.46785 -0.025036 0.003157 -0.000445 1.17801 5.00630 6.96489 0.015194 -0.003558 -0.005964 2.91113 4.40396 8.62310 0.034570 0.001744 0.004596 11.82453 7.28861 3.74631 0.002139 -0.022085 0.021532 9.74028 8.42528 8.24903 -0.000763 0.019801 -0.032185 7.80271 10.64726 2.46310 0.004578 -0.010850 0.010825 6.37595 12.54034 1.74288 0.018627 -0.001348 0.016099 7.85350 1.42960 5.02641 -0.007878 0.018181 -0.006351 9.29077 12.99975 5.75398 -0.014708 0.000263 -0.010577 4.00648 2.70313 3.04357 -0.003397 0.007914 -0.007995 2.83425 3.44843 0.96474 -0.024676 0.024327 0.007075 5.88035 1.54241 12.11973 0.006121 -0.001978 0.020614 7.06970 0.86484 0.62698 0.028794 -0.019106 0.002197 11.28011 6.63214 10.39590 0.013622 -0.010837 0.000649 3.76186 2.87518 12.26842 -0.012428 -0.000853 0.018607 ----------------------------------------------------------------------------------- total drift: -0.034555 -0.046009 0.048576 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6041585330 eV energy without entropy= -1428.6542068236 energy(sigma->0) = -1428.62084130 d Force = 0.7680047E-02[ 0.797E-04, 0.153E-01] d Energy = 0.7595717E-02 0.843E-04 d Force = 0.2106621E+02[ 0.210E+02, 0.211E+02] d Ewald = 0.2106619E+02 0.183E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 1) --------------------------------------- eigenvalue-minimisations : 900 total energy-change (2. order) :-0.1451113E-02 (-0.3702415E-01) number of electron 692.0000029 magnetization augmentation part 29.4982961 magnetization free energy = -0.142860560865E+04 energy without entropy= -0.142865568712E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 2) --------------------------------------- eigenvalue-minimisations : 1044 total energy-change (2. order) :-0.7099536E-03 (-0.9613892E-03) number of electron 692.0000029 magnetization augmentation part 29.4988828 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9339 0.9339 free energy = -0.142860631860E+04 energy without entropy= -0.142865642803E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 3) --------------------------------------- eigenvalue-minimisations : 1052 total energy-change (2. order) : 0.7254154E-04 (-0.3911130E-04) number of electron 692.0000029 magnetization augmentation part 29.4993147 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3570 1.0754 1.6386 free energy = -0.142860624606E+04 energy without entropy= -0.142865631600E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 4) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) : 0.2021722E-04 (-0.1131297E-04) number of electron 692.0000029 magnetization augmentation part 29.4988528 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3860 2.2543 0.9519 0.9519 free energy = -0.142860622584E+04 energy without entropy= -0.142865625980E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 5) --------------------------------------- eigenvalue-minimisations : 668 total energy-change (2. order) : 0.3837631E-06 (-0.1997656E-05) number of electron 692.0000029 magnetization augmentation part 29.4988528 magnetization free energy = -0.142860622546E+04 energy without entropy= -0.142865626711E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1561 2 -55.2421 3 -55.2621 4 -57.1805 5 -55.1048 6 -55.3095 7 -55.3245 8 -55.2069 9 -57.2492 10 -57.2668 11 -55.3668 12 -54.4437 13 -54.3258 14 -55.8745 15 -54.3793 16 -54.4947 17 -55.6898 18 -54.2650 19 -54.3681 20 -55.4153 21 -54.4222 22 -54.2598 23 -57.4314 24 -55.5456 25 -55.5422 26 -57.4775 27 -55.4444 28 -55.5517 29 -55.5167 30 -55.3646 31 -57.4125 32 -57.4587 33 -55.3398 34 -54.1396 35 -54.0901 36 -55.4562 37 -53.9026 38 -54.1618 39 -55.5963 40 -54.1662 41 -54.3350 42 -55.2914 43 -54.2894 44 -54.1488 45 -57.3287 46 -55.3556 47 -55.4369 48 -57.3223 49 -55.2997 50 -55.5050 51 -55.2783 52 -55.2202 53 -56.9654 54 -57.5163 55 -55.4017 56 -54.2303 57 -54.3143 58 -55.7207 59 -54.2017 60 -54.2986 61 -55.9974 62 -54.3931 63 -54.5723 64 -55.4209 65 -54.6799 66 -54.5247 67 -57.2333 68 -55.4074 69 -55.4085 70 -57.2969 71 -55.2467 72 -55.3528 73 -55.3978 74 -55.3269 75 -57.3364 76 -57.1867 77 -55.3220 78 -54.1803 79 -54.2334 80 -55.7601 81 -54.1503 82 -54.2032 83 -56.4581 84 -55.0429 85 -55.0390 86 -56.0544 87 -55.1890 88 -54.6285 89 -57.8744 90 -55.6067 91 -55.6140 92 -57.7213 93 -55.4213 94 -55.4486 95 -55.4311 96 -55.4095 97 -57.3572 98 -57.3010 99 -55.4685 100 -54.5593 101 -54.4466 102 -55.8854 103 -54.3330 104 -54.5371 105 -55.4941 106 -53.8198 107 -53.8783 108 -53.6855 109 -54.0078 110 -54.0756 111 -70.2852 112 -70.6243 113 -70.9161 114 -70.8804 115 -70.7024 116 -70.5679 117 -70.6074 118 -70.7024 119 -71.1914 120 -70.8121 121 -77.2583 122 -75.8459 123 -75.8216 124 -75.9477 125 -75.9973 126 -76.8827 127 -76.1002 128 -76.1954 129 -76.1521 130 -76.1587 131 -77.3070 132 -76.0982 133 -75.9487 134 -75.5389 135 -75.7658 136 -77.1946 137 -75.8584 138 -76.0295 139 -76.0190 140 -75.8892 141 -77.1566 142 -76.6972 143 -76.4371 144 -76.0707 145 -75.9843 146 -37.9579 147 -38.1120 148 -37.6284 149 -37.6384 150 -37.7555 151 -37.7660 152 -37.4861 153 -37.5135 154 -37.7515 155 -37.6522 156 -38.4158 157 -38.2239 158 -37.2968 159 -37.4279 160 -36.9726 161 -37.2934 162 -37.3480 163 -37.4352 164 -37.5865 165 -37.4567 166 -38.2874 167 -38.1183 168 -37.2638 169 -37.7316 170 -37.4207 171 -37.4445 172 -37.6338 173 -37.7298 174 -38.0398 175 -37.8750 176 -38.1819 177 -38.2691 178 -37.2752 179 -37.6853 180 -37.3828 181 -37.2105 182 -37.8646 183 -38.1187 184 -38.1900 185 -37.7528 186 -38.3383 187 -38.3771 188 -37.7162 189 -37.7632 190 -37.6141 191 -37.8277 192 -36.9165 193 -37.0703 194 -37.3609 195 -37.6039 196 -39.8610 197 -36.8508 E-fermi : -0.4171 XC(G=0): -7.3491 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9909 2.00000 2 -22.6640 2.00000 3 -22.6411 2.00000 4 -22.6274 2.00000 5 -22.6049 2.00000 6 -22.5794 2.00000 7 -22.5735 2.00000 8 -22.5381 2.00000 9 -22.4594 2.00000 10 -22.4399 2.00000 11 -22.4044 2.00000 12 -22.3911 2.00000 13 -22.3524 2.00000 14 -22.2944 2.00000 15 -22.2292 2.00000 16 -22.1041 2.00000 17 -22.0899 2.00000 18 -21.9775 2.00000 19 -21.9344 2.00000 20 -21.8930 2.00000 21 -21.8845 2.00000 22 -21.8649 2.00000 23 -21.7932 2.00000 24 -21.7455 2.00000 25 -21.5106 2.00000 26 -20.2675 2.00000 27 -19.9474 2.00000 28 -19.8878 2.00000 29 -19.8772 2.00000 30 -19.7436 2.00000 31 -19.7155 2.00000 32 -19.7018 2.00000 33 -19.6902 2.00000 34 -19.6448 2.00000 35 -19.3828 2.00000 36 -18.1649 2.00000 37 -18.1025 2.00000 38 -17.9506 2.00000 39 -17.9263 2.00000 40 -17.7429 2.00000 41 -17.2856 2.00000 42 -17.1273 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6.48655 8.41997 11.45838 0.011519 -0.009820 -0.007272 10.93340 2.76757 2.62183 0.046378 -0.032387 -0.035665 11.94726 11.28600 5.07636 -0.006731 0.008711 0.008632 1.50213 1.27199 4.60483 -0.000929 -0.004642 0.020583 10.35084 13.31392 10.36146 0.006423 0.000279 -0.007522 2.25373 3.72058 11.07241 0.055692 -0.002189 0.060711 1.23165 1.01208 10.89103 0.011308 0.004807 -0.012197 4.70952 4.43031 5.14525 0.007995 0.023568 0.013237 8.17980 7.44411 4.90053 0.013563 0.020971 0.001600 2.02916 8.09897 9.19911 -0.001251 -0.011956 -0.001638 5.93843 10.59645 9.43382 0.003075 -0.006185 -0.013981 6.20220 1.44070 3.15425 -0.022068 0.049130 -0.015368 10.52897 5.66926 9.04311 -0.031648 0.002533 0.073802 13.05344 4.90520 5.24655 -0.003458 -0.004899 0.020479 8.78110 10.88179 6.95910 -0.017845 0.021792 0.013566 10.24163 9.68478 2.74235 0.013796 -0.018800 0.009348 1.35173 9.91172 11.98000 0.018053 0.007834 0.011385 1.04059 5.26942 0.46642 -0.010028 -0.014248 0.002493 5.22568 10.36295 2.43146 0.013902 0.015183 -0.010993 5.38452 11.62306 4.56664 0.016509 0.003497 -0.005887 2.22030 9.20932 6.21305 -0.002203 -0.011233 -0.010478 2.07345 7.93773 4.07997 -0.018082 -0.009092 -0.002288 6.49665 11.56834 6.73516 0.008766 0.007090 -0.000244 7.51928 0.08805 7.74559 0.001567 -0.002386 0.007464 3.60907 1.72420 8.53847 0.002564 -0.013267 -0.001835 2.58079 13.14997 7.53262 0.011739 0.004426 0.000329 5.37294 6.19359 9.73980 0.001070 0.016915 -0.002347 8.93440 3.29992 11.91482 -0.000523 -0.017873 -0.000365 10.28683 7.69752 0.77666 -0.006960 -0.013332 0.006641 12.02864 9.43330 0.84727 0.006574 -0.001011 0.016709 10.14701 11.48195 11.10097 0.013680 0.010391 -0.005570 8.40894 9.73822 10.99683 0.008945 -0.002400 -0.007747 1.24502 11.84907 0.11045 0.008622 0.008072 0.030126 1.80890 12.53556 2.43223 0.020363 -0.000693 0.008971 11.07759 13.06541 3.25997 -0.020709 0.000850 0.005572 10.51798 12.27889 0.98509 -0.007292 0.008252 0.015196 1.47422 1.83434 7.64660 0.011305 0.003201 -0.003781 10.92696 12.22470 7.74551 -0.005065 -0.002650 -0.002666 9.80927 1.11679 12.00431 -0.019760 -0.008495 -0.002776 9.16433 1.89080 0.71248 -0.013010 -0.007109 -0.017215 13.28481 2.67940 1.64533 0.004264 -0.011104 -0.023968 0.48548 1.85763 12.95213 0.014063 0.000704 -0.003165 8.97002 4.06727 1.20166 -0.012536 0.009293 -0.025860 7.05765 5.24439 2.24602 -0.019135 0.015651 0.000073 8.49895 4.13930 6.14402 0.009227 -0.006435 -0.002013 10.39602 2.90379 5.09071 0.019352 -0.010146 -0.009604 7.26494 9.10221 7.25652 0.009756 0.007669 -0.002756 3.14898 6.15470 7.20340 -0.007402 -0.004080 -0.001602 1.12520 10.14459 9.33549 -0.003197 -0.005710 -0.001505 13.43157 12.13638 9.98633 -0.001114 -0.001998 -0.005528 3.59052 0.32597 11.59627 -0.001777 -0.009832 -0.006867 4.75978 11.68015 11.08737 0.003216 -0.007723 -0.003849 13.23006 3.36666 11.26574 0.011706 -0.005691 -0.062865 11.51197 3.42786 9.46770 -0.012341 0.004646 -0.001147 1.17839 5.00579 6.96541 0.001970 -0.004810 -0.004830 2.91182 4.40389 8.62333 0.011446 0.000318 -0.001572 11.82423 7.28800 3.74788 0.013706 -0.024995 -0.012377 9.74059 8.42582 8.24719 -0.018931 0.023210 0.014060 7.80295 10.64726 2.46380 0.002759 -0.019090 0.004060 6.37692 12.54045 1.74395 -0.000142 -0.010158 -0.012422 7.85314 1.42989 5.02585 -0.008728 0.021540 -0.004796 9.28998 12.99962 5.75313 -0.005813 0.007118 0.006586 4.00652 2.70332 3.04238 -0.006705 0.010505 0.017261 2.83397 3.44893 0.96490 -0.014296 0.017757 0.008505 5.88039 1.54246 12.12128 0.014271 -0.007454 -0.005370 7.07017 0.86451 0.62712 0.022758 -0.016047 -0.000208 11.28076 6.63173 10.39608 0.023748 -0.002927 0.008194 3.76164 2.87500 12.26990 -0.025460 0.007893 -0.012894 ----------------------------------------------------------------------------------- total drift: -0.030770 -0.048001 0.049689 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6062254598 eV energy without entropy= -1428.6562671083 energy(sigma->0) = -1428.62290601 d Force = 0.2059416E-02[-0.346E-03, 0.447E-02] d Energy = 0.2066927E-02-0.751E-05 d Force =-0.4238324E+01[-0.425E+01,-0.423E+01] d Ewald =-0.4238324E+01 0.485E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002067 1 .order -0.002059 -0.004465 0.000346 (g-gl).g = 0.897E-02 g.g = 0.871E-02 gl.gl = 0.426E-01 g(Force) = 0.871E-02 g(Stress)= 0.000E+00 ortho =-0.259E-03 gamma = 0.21064 trial = 0.51581 opt step = 0.47869 (harmonic = 0.47869) maximal distance =0.00155809 next E = -1428.606230 (d E = -0.00207) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 1) --------------------------------------- eigenvalue-minimisations : 900 total energy-change (2. order) :-0.9403026E-05 (-0.1911641E-03) number of electron 692.0000028 magnetization augmentation part 29.4989168 magnetization free energy = -0.142860623525E+04 energy without entropy= -0.142865628606E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 2) --------------------------------------- eigenvalue-minimisations : 836 total energy-change (2. order) :-0.2162953E-05 (-0.4683864E-05) number of electron 692.0000028 magnetization augmentation part 29.4989168 magnetization free energy = -0.142860623741E+04 energy without entropy= -0.142865628236E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1563 2 -55.2424 3 -55.2623 4 -57.1803 5 -55.1050 6 -55.3098 7 -55.3248 8 -55.2072 9 -57.2493 10 -57.2671 11 -55.3666 12 -54.4438 13 -54.3258 14 -55.8748 15 -54.3793 16 -54.4946 17 -55.6897 18 -54.2651 19 -54.3682 20 -55.4153 21 -54.4222 22 -54.2599 23 -57.4313 24 -55.5455 25 -55.5421 26 -57.4771 27 -55.4443 28 -55.5516 29 -55.5165 30 -55.3645 31 -57.4122 32 -57.4587 33 -55.3397 34 -54.1397 35 -54.0903 36 -55.4559 37 -53.9027 38 -54.1619 39 -55.5965 40 -54.1662 41 -54.3349 42 -55.2911 43 -54.2893 44 -54.1486 45 -57.3287 46 -55.3558 47 -55.4372 48 -57.3222 49 -55.2998 50 -55.5052 51 -55.2785 52 -55.2203 53 -56.9654 54 -57.5163 55 -55.4015 56 -54.2302 57 -54.3142 58 -55.7209 59 -54.2016 60 -54.2985 61 -55.9973 62 -54.3936 63 -54.5726 64 -55.4210 65 -54.6802 66 -54.5251 67 -57.2332 68 -55.4074 69 -55.4086 70 -57.2967 71 -55.2467 72 -55.3528 73 -55.3978 74 -55.3269 75 -57.3362 76 -57.1864 77 -55.3218 78 -54.1803 79 -54.2333 80 -55.7602 81 -54.1503 82 -54.2032 83 -56.4579 84 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1127.83278 Hartree 6011.44937 9677.39080 6535.82048 -325.28091 1153.29451 215.14037 E(xc) -2772.14558 -2774.00532 -2771.58127 1.00183 5.79673 4.88943 Local -10840.74585-18506.46027-12283.71340 554.65333 -3339.92478 -1263.63108 n-local -1259.75247 -1258.40133 -1257.04831 -8.18160 0.19607 -5.09815 augment 137.14808 139.42262 140.86095 -0.36874 2.29728 0.25217 Kinetic 11610.44486 11703.20036 11654.24000 -17.27933 -82.00212 -75.49054 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.3035768 -17.2833754 -24.3210757 2.0656699 -3.1614217 3.8949832 in kB -13.2416708 -11.2719433 -15.8618199 1.3471971 -2.0618291 2.5402463 external PRESSURE = -13.4584780 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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-0.024509 0.007244 -0.010668 ----------------------------------------------------------------------------------- total drift: -0.031257 -0.045306 0.046750 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6062374095 eV energy without entropy= -1428.6562823625 energy(sigma->0) = -1428.62291906 d Force = 0.1211963E-04[-0.676E-06, 0.249E-04] d Energy = 0.1194974E-04 0.170E-06 d Force = 0.3056535E+00[ 0.306E+00, 0.306E+00] d Ewald = 0.3056538E+00-0.266E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 1) --------------------------------------- eigenvalue-minimisations : 900 total energy-change (2. order) :-0.1330905E-02 (-0.3240793E-01) number of electron 692.0000032 magnetization augmentation part 29.4976938 magnetization free energy = -0.142860756615E+04 energy without entropy= -0.142865772455E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 2) --------------------------------------- eigenvalue-minimisations : 1060 total energy-change (2. order) :-0.5691906E-03 (-0.7323348E-03) number of electron 692.0000032 magnetization augmentation part 29.4987111 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8952 0.8952 free energy = -0.142860813534E+04 energy without entropy= -0.142865835607E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 3) --------------------------------------- eigenvalue-minimisations : 1060 total energy-change (2. order) : 0.4637075E-04 (-0.2394415E-04) number of electron 692.0000032 magnetization augmentation part 29.4985897 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3767 0.9745 1.7789 free energy = -0.142860808897E+04 energy without entropy= -0.142865826726E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 4) --------------------------------------- eigenvalue-minimisations : 988 total energy-change (2. order) : 0.1091869E-04 (-0.1042653E-04) number of electron 692.0000032 magnetization augmentation part 29.4982976 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3508 2.2371 0.9077 0.9077 free energy = -0.142860807805E+04 energy without entropy= -0.142865831510E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 5) --------------------------------------- eigenvalue-minimisations : 612 total energy-change (2. order) :-0.3108507E-06 (-0.1748911E-05) number of electron 692.0000032 magnetization augmentation part 29.4982976 magnetization free energy = -0.142860807836E+04 energy without entropy= -0.142865829170E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1561 2 -55.2420 3 -55.2627 4 -57.1783 5 -55.1047 6 -55.3095 7 -55.3249 8 -55.2068 9 -57.2477 10 -57.2677 11 -55.3641 12 -54.4418 13 -54.3245 14 -55.8728 15 -54.3764 16 -54.4927 17 -55.6890 18 -54.2650 19 -54.3682 20 -55.4148 21 -54.4211 22 -54.2592 23 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-8.18311 0.18153 -5.10486 augment 137.12965 139.40415 140.85518 -0.37274 2.29644 0.25019 Kinetic 11610.34643 11702.95123 11654.98383 -17.36117 -82.04181 -75.41097 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.5896239 -17.3210948 -23.7319525 2.1046025 -3.0960672 4.0760027 in kB -13.4282262 -11.2965434 -15.4776031 1.3725884 -2.0192060 2.6583043 external PRESSURE = -13.4007909 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 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0.998E-12 -.480E-12 0.785E-12 -.868E+01 -.466E+01 -.598E+02 -.227E-01 0.125E-01 -.719E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.60187 5.99088 11.92772 0.005884 0.013945 -0.003014 0.29744 6.68905 12.52877 -0.009633 -0.006859 -0.002224 0.38703 7.96334 11.95002 0.000160 -0.007648 0.007270 12.77869 8.07860 10.91552 -0.008278 0.016320 -0.016376 1.31064 8.90516 12.39052 -0.001583 -0.004132 -0.001343 2.12033 8.49006 13.44248 0.006369 0.005651 0.011894 2.04425 7.20675 0.46389 0.000647 0.001429 0.017979 1.13632 6.25555 0.01250 0.012388 0.004798 0.011717 2.89322 7.17511 1.68471 -0.007505 -0.011162 0.016798 3.01366 9.31917 0.75131 -0.014851 -0.008170 -0.002474 3.65465 9.06865 3.12525 -0.006057 0.010421 -0.005004 4.58975 10.09190 3.27079 -0.004579 0.003267 -0.010450 4.67707 10.80219 4.46991 -0.004092 0.013233 0.020858 3.82463 10.46888 5.52075 -0.007098 -0.003295 -0.002199 2.89695 9.42747 5.38525 0.006689 0.019606 0.008958 2.81250 8.72912 4.19378 -0.007685 0.001813 -0.000870 4.46569 12.26986 7.04900 0.003954 0.013818 0.002593 5.85356 12.37369 7.08348 0.012930 0.004974 -0.005772 6.43548 0.03171 7.65985 0.012200 -0.000314 0.007501 5.62666 1.03897 8.18916 -0.006230 -0.007540 0.000005 4.23371 0.94180 8.11204 0.001872 0.003053 0.009144 3.65915 13.29103 7.53989 -0.010247 0.013566 -0.000792 7.18088 2.06161 9.89114 -0.008968 0.017911 0.003044 7.29878 3.43098 10.46565 -0.004734 -0.006483 -0.004305 6.33984 4.24552 9.85562 0.000824 0.003599 -0.002583 5.65604 3.44963 8.81232 -0.018580 0.016051 -0.013974 6.13504 5.57572 10.21153 -0.000783 -0.006234 -0.010261 7.00745 6.05784 11.17968 0.003125 0.000619 -0.003499 7.98625 5.25089 11.76542 0.001196 -0.002191 -0.002633 8.15620 3.90678 11.45220 -0.000357 0.009314 0.005496 8.83804 6.10381 12.62309 0.010559 -0.005859 0.008182 7.19960 7.45049 11.66756 0.003456 -0.018481 -0.009050 9.26055 8.56226 12.61691 0.015164 0.011113 0.000426 10.26328 8.50522 0.05352 0.016205 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0.30761 10.10897 0.005417 -0.000903 -0.020750 0.04726 1.49390 10.25001 0.008565 -0.007949 -0.012861 11.92564 1.47427 12.27606 -0.011344 0.006172 -0.002559 10.57691 1.48749 12.68055 -0.008112 -0.008378 -0.026314 10.21178 1.92993 0.41424 -0.014084 0.004752 0.007074 11.18112 2.39461 1.30506 0.015933 -0.005259 -0.020238 12.52596 2.36113 0.92632 -0.014681 0.004170 0.004443 12.89796 1.89372 13.20512 0.020587 -0.001094 -0.016592 9.78964 3.38352 3.07710 -0.020900 0.011588 -0.005228 8.83968 4.03017 2.27999 -0.027558 0.014457 0.000740 7.77289 4.71200 2.87365 -0.006699 0.011034 -0.033637 7.64235 4.75564 4.26014 0.021155 -0.013247 0.000144 8.58866 4.09254 5.05495 0.011472 -0.002553 -0.005762 9.64986 3.40702 4.47355 -0.009443 0.004157 0.028049 5.40902 5.37857 5.43470 -0.001018 0.027879 0.022517 5.13523 6.51858 6.38719 -0.000937 -0.000079 0.001360 6.24469 7.37254 6.37694 0.000144 -0.001210 0.002417 7.18583 6.88517 5.34342 0.012834 0.026386 0.006395 6.39143 8.45117 7.24762 -0.005503 -0.001150 0.000348 5.32377 8.65883 8.11055 -0.001873 0.008047 0.000248 4.16900 7.87457 8.07061 0.004007 0.004634 -0.004373 4.04394 6.77219 7.22060 0.001243 -0.002767 -0.004078 3.16776 8.49867 8.98484 -0.005996 -0.005410 -0.008204 5.12639 9.75739 9.08992 0.004372 -0.007568 -0.019262 3.06433 10.78834 10.06522 -0.004221 0.003415 -0.002921 1.70045 10.94402 9.79479 -0.011997 -0.003813 -0.006448 1.03020 12.11274 10.14764 -0.001476 -0.004613 -0.006296 1.73241 13.19286 10.68901 0.011496 0.005742 -0.002252 3.06187 12.99465 11.07833 -0.002611 -0.002113 -0.008592 3.72040 11.79758 10.79277 0.003145 -0.004658 -0.005891 1.49144 3.64838 10.10224 0.052060 -0.008619 0.026543 0.09220 3.06933 10.25294 -0.011021 0.024235 0.037823 12.56772 3.59685 9.26346 -0.014196 -0.019708 0.002704 12.96568 4.30739 8.18231 -0.005414 0.011839 -0.012015 0.90432 4.53015 7.90745 0.004239 0.007140 -0.020370 1.85903 4.18909 8.80243 0.037368 -0.001544 0.005400 11.08010 5.87403 7.96349 -0.022803 -0.020511 0.072660 10.87112 6.99778 7.04532 0.006411 0.004984 -0.004272 11.51559 6.71035 5.83353 0.001435 -0.005522 0.010403 12.30391 5.46637 6.02473 -0.007467 0.012397 -0.001932 11.39103 7.53507 4.71762 -0.004905 0.003769 -0.002216 10.63262 8.68197 4.92992 0.003463 -0.009566 0.004044 10.11054 9.01597 6.18133 -0.001346 0.006990 -0.012527 10.18883 8.18158 7.28386 0.001655 -0.013713 0.010695 9.33473 10.26406 6.05461 -0.010308 0.011732 -0.000666 10.10005 9.66510 3.94950 -0.001651 -0.002749 0.012742 8.61515 11.69450 4.16788 0.005119 -0.001392 0.015401 7.82376 11.58335 3.02040 -0.010006 -0.000922 -0.008921 7.03050 12.65443 2.60763 0.008790 -0.006487 -0.001080 7.03030 0.37106 3.35310 0.009348 -0.003681 0.003537 7.86576 0.49569 4.46877 0.020567 0.005057 0.021928 8.65925 12.90605 4.87042 -0.004322 -0.008755 0.000199 5.58386 1.72780 1.94934 -0.007517 0.009337 0.016867 4.39530 2.45662 2.05342 0.008696 -0.008215 0.012536 3.75364 2.86804 0.88829 -0.019306 0.012327 0.015522 4.27852 2.54965 13.17075 0.005353 -0.005824 -0.006938 5.46286 1.81784 13.09017 -0.003668 -0.001606 0.003729 6.13454 1.41381 0.70486 0.011330 -0.014912 0.015292 12.06441 6.88345 11.00906 0.019720 -0.016313 0.024199 3.39009 8.49480 1.84839 -0.021956 -0.011322 0.000732 6.18773 2.14931 8.87921 0.008083 -0.011821 0.010047 8.40099 7.44161 12.42169 0.003879 -0.002998 -0.002359 13.38531 13.01725 4.41839 -0.015025 -0.005082 0.027289 12.28229 1.05521 10.95452 0.001690 -0.002758 -0.033281 6.71833 5.63353 4.92172 0.003211 -0.007152 -0.000233 3.76901 9.66523 9.52479 0.007805 0.004156 -0.009558 12.04836 5.03641 7.37207 -0.011909 0.011670 0.025761 9.30946 10.57653 4.69097 -0.013098 0.014940 0.017185 3.78585 11.09600 6.74311 -0.007290 -0.014951 -0.026012 12.17480 4.86992 12.17240 0.004699 -0.015786 0.005515 12.53459 8.98299 10.12864 0.026871 -0.014265 0.031858 3.09553 6.24257 2.44762 -0.015058 0.018025 -0.010521 3.32416 10.49094 0.60977 0.008218 0.030691 0.004175 12.25469 11.47881 12.71357 0.026166 0.033678 0.035068 7.76270 1.04699 10.23230 0.005103 -0.026041 0.011731 4.80181 3.82675 8.02107 0.014398 0.007269 0.013514 9.75526 5.74300 13.34328 -0.015843 -0.005450 -0.009217 6.48677 8.42005 11.45802 -0.012669 0.027540 -0.013344 10.93377 2.76700 2.62134 0.024774 -0.020321 -0.032415 11.94679 11.28614 5.07684 -0.009111 0.003452 0.004197 1.50230 1.27200 4.60591 0.011482 0.005913 0.004662 10.35096 13.31384 10.36106 0.001337 -0.000599 -0.003653 2.25513 3.72054 11.07268 -0.025838 -0.008419 -0.047361 1.23203 1.01247 10.89042 0.005734 -0.003926 -0.014235 4.70929 4.43083 5.14577 -0.019112 -0.021159 -0.004706 8.17981 7.44492 4.90101 -0.021197 -0.002576 0.013837 2.02936 8.09852 9.19902 0.001033 -0.010233 -0.002371 5.93871 10.59622 9.43317 0.000209 -0.004216 -0.010879 6.20252 1.44166 3.15430 -0.003558 0.018655 -0.010201 10.52849 5.66976 9.04437 0.024269 0.025551 -0.031968 13.05386 4.90443 5.24707 0.037115 -0.038476 -0.020872 8.78027 10.88293 6.95935 -0.013092 0.015248 0.008330 10.24222 9.68413 2.74214 0.017973 -0.015005 -0.047542 1.35255 9.91159 11.98074 0.013883 0.017273 0.003067 1.04007 5.26930 0.46613 -0.005162 -0.016264 0.008719 5.22588 10.36358 2.43189 0.010837 0.009855 -0.017852 5.38515 11.62317 4.56650 0.013157 -0.002950 -0.011828 2.22047 9.20884 6.21209 -0.002539 -0.008378 -0.004394 2.07283 7.93749 4.07995 -0.016825 -0.006474 -0.001342 6.49691 11.56878 6.73520 0.009504 0.004946 -0.001096 7.51951 0.08798 7.74592 -0.002044 -0.002456 0.008036 3.60913 1.72373 8.53842 0.000324 -0.011161 0.000764 2.58097 13.15021 7.53265 0.011617 0.001072 -0.000664 5.37325 6.19427 9.73994 0.002465 0.010815 -0.003870 8.93393 3.29938 11.91449 0.004084 -0.014794 0.005003 10.28639 7.69736 0.77648 -0.006547 -0.010033 0.002546 12.02857 9.43349 0.84740 -0.000635 -0.002061 0.012037 10.14774 11.48197 11.10118 0.014123 0.005967 -0.002015 8.40962 9.73787 10.99695 0.010694 0.000298 -0.010588 1.24530 11.84949 0.11196 0.002213 0.010876 0.036057 1.80952 12.53546 2.43224 0.014863 0.000415 0.013482 11.07669 13.06531 3.25979 -0.017917 0.003783 0.015556 10.51779 12.27922 0.98572 -0.002081 0.009987 0.020478 1.47438 1.83424 7.64648 0.009784 0.001681 -0.004107 10.92722 12.22493 7.74537 -0.016650 -0.010827 -0.000748 9.80857 1.11664 12.00476 -0.011145 -0.008417 -0.006233 9.16382 1.89048 0.71172 0.005108 -0.007904 -0.026317 13.28500 2.67886 1.64413 -0.000645 -0.013304 -0.027953 0.48592 1.85772 12.95222 0.004818 -0.000010 -0.005201 8.96948 4.06753 1.20218 -0.013288 0.009360 -0.024574 7.05692 5.24494 2.24643 -0.009952 0.009966 0.004446 8.49924 4.13909 6.14279 0.011136 -0.006386 -0.000392 10.39654 2.90358 5.08985 0.007157 -0.002350 -0.017920 7.26512 9.10239 7.25643 0.004228 0.002528 -0.003455 3.14894 6.15475 7.20336 -0.014114 -0.008946 -0.001962 1.12515 10.14453 9.33553 -0.003586 -0.008152 -0.002282 13.43167 12.13640 9.98614 -0.001885 -0.005341 -0.006265 3.59041 0.32548 11.59592 -0.002318 -0.010309 -0.007345 4.75982 11.67976 11.08715 -0.001801 -0.006198 -0.005266 13.23009 3.36690 11.26444 0.008924 -0.003999 -0.043662 11.51146 3.42808 9.46758 -0.009037 0.004568 -0.001184 1.17868 5.00537 6.96561 0.003202 0.001700 -0.014643 2.91252 4.40385 8.62344 -0.020810 -0.005347 -0.000926 11.82434 7.28709 3.74860 0.008179 -0.017923 -0.008789 9.74039 8.42666 8.24632 -0.014934 0.014001 0.014205 7.80316 10.64685 2.46433 0.000198 -0.016318 0.003551 6.37754 12.54031 1.74436 -0.006689 -0.010303 -0.020840 7.85274 1.43053 5.02541 -0.009424 0.009503 -0.012202 9.28936 12.99968 5.75274 -0.010696 0.009712 0.003310 4.00641 2.70365 3.04200 -0.000372 0.006702 0.012062 2.83347 3.44963 0.96518 0.006996 0.004196 0.008579 5.88072 1.54233 12.12214 0.011720 -0.006327 -0.013654 7.07095 0.86395 0.62721 0.015768 -0.011800 -0.003486 11.28165 6.63141 10.39636 0.019097 -0.001949 0.003293 3.76096 2.87505 12.27057 -0.017431 0.003720 -0.005909 ----------------------------------------------------------------------------------- total drift: -0.031887 -0.048972 0.048945 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6080783637 eV energy without entropy= -1428.6582916984 energy(sigma->0) = -1428.62481614 d Force = 0.1842645E-02[ 0.606E-03, 0.308E-02] d Energy = 0.1840954E-02 0.169E-05 d Force =-0.1417343E+01[-0.142E+01,-0.141E+01] d Ewald =-0.1417344E+01 0.130E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001841 1 .order -0.001843 -0.003080 -0.000606 (g-gl).g = 0.670E-02 g.g = 0.677E-02 gl.gl = 0.871E-02 g(Force) = 0.677E-02 g(Stress)= 0.000E+00 ortho = 0.182E-04 gamma = 0.76890 trial = 0.45379 opt step = 0.56490 (harmonic = 0.56490) maximal distance =0.00222991 next E = -1428.608154 (d E = -0.00192) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 1) --------------------------------------- eigenvalue-minimisations : 900 total energy-change (2. order) :-0.4410231E-04 (-0.1944959E-02) number of electron 692.0000033 magnetization augmentation part 29.4981566 magnetization free energy = -0.142860812216E+04 energy without entropy= -0.142865840765E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 2) --------------------------------------- eigenvalue-minimisations : 1060 total energy-change (2. order) :-0.3615393E-04 (-0.4469248E-04) number of electron 692.0000033 magnetization augmentation part 29.4983844 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9267 0.9267 free energy = -0.142860815831E+04 energy without entropy= -0.142865846419E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 3) --------------------------------------- eigenvalue-minimisations : 564 total energy-change (2. order) : 0.2550812E-05 (-0.1189336E-05) number of electron 692.0000033 magnetization augmentation part 29.4983844 magnetization free energy = -0.142860815576E+04 energy without entropy= -0.142865846271E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1560 2 -55.2424 3 -55.2632 4 -57.1768 5 -55.1048 6 -55.3098 7 -55.3253 8 -55.2071 9 -57.2473 10 -57.2684 11 -55.3632 12 -54.4410 13 -54.3238 14 -55.8718 15 -54.3751 16 -54.4920 17 -55.6889 18 -54.2651 19 -54.3684 20 -55.4147 21 -54.4207 22 -54.2591 23 -57.4341 24 -55.5442 25 -55.5415 26 -57.4752 27 -55.4434 28 -55.5496 29 -55.5154 30 -55.3635 31 -57.4110 32 -57.4601 33 -55.3389 34 -54.1395 35 -54.0905 36 -55.4546 37 -53.9021 38 -54.1611 39 -55.5964 40 -54.1655 41 -54.3350 42 -55.2921 43 -54.2892 44 -54.1489 45 -57.3308 46 -55.3548 47 -55.4355 48 -57.3220 49 -55.2996 50 -55.5046 51 -55.2773 52 -55.2196 53 -56.9657 54 -57.5156 55 -55.4022 56 -54.2298 57 -54.3142 58 -55.7206 59 -54.1995 60 -54.2972 61 -55.9979 62 -54.3952 63 -54.5747 64 -55.4234 65 -54.6805 66 -54.5274 67 -57.2354 68 -55.4055 69 -55.4073 70 -57.2964 71 -55.2466 72 -55.3512 73 -55.3966 74 -55.3260 75 -57.3355 76 -57.1856 77 -55.3209 78 -54.1788 79 -54.2326 80 -55.7588 81 -54.1488 82 -54.2024 83 -56.4564 84 -55.0437 85 -55.0403 86 -56.0554 87 -55.1918 88 -54.6316 89 -57.8729 90 -55.6080 91 -55.6149 92 -57.7282 93 -55.4205 94 -55.4498 95 -55.4310 96 -55.4088 97 -57.3606 98 -57.3051 99 -55.4689 100 -54.5605 101 -54.4483 102 -55.8848 103 -54.3350 104 -54.5378 105 -55.4932 106 -53.8176 107 -53.8772 108 -53.6836 109 -54.0063 110 -54.0755 111 -70.2793 112 -70.6227 113 -70.9150 114 -70.8797 115 -70.7054 116 -70.5717 117 -70.6105 118 -70.7025 119 -71.1958 120 -70.8076 121 -77.2583 122 -75.8491 123 -75.8146 124 -75.9444 125 -76.0031 126 -76.8838 127 -76.1076 128 -76.1906 129 -76.1490 130 -76.1638 131 -77.3105 132 -76.1028 133 -75.9503 134 -75.5401 135 -75.7558 136 -77.1938 137 -75.8652 138 -76.0258 139 -76.0178 140 -75.8889 141 -77.1585 142 -76.6861 143 -76.4509 144 -76.0759 145 -75.9957 146 -37.9628 147 -38.1146 148 -37.6272 149 -37.6348 150 -37.7519 151 -37.7662 152 -37.4865 153 -37.5128 154 -37.7506 155 -37.6517 156 -38.4139 157 -38.2242 158 -37.2945 159 -37.4250 160 -36.9704 161 -37.2922 162 -37.3428 163 -37.4351 164 -37.5889 165 -37.4543 166 -38.2878 167 -38.1231 168 -37.2623 169 -37.7239 170 -37.4155 171 -37.4407 172 -37.6319 173 -37.7274 174 -38.0375 175 -37.8719 176 -38.1806 177 -38.2719 178 -37.2743 179 -37.6842 180 -37.3802 181 -37.2088 182 -37.8701 183 -38.1170 184 -38.1957 185 -37.7426 186 -38.3356 187 -38.3738 188 -37.7167 189 -37.7668 190 -37.6122 191 -37.8241 192 -36.9111 193 -37.0631 194 -37.3613 195 -37.6024 196 -39.8559 197 -36.8441 E-fermi : -0.4180 XC(G=0): -7.3490 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9790 2.00000 2 -22.6625 2.00000 3 -22.6411 2.00000 4 -22.6250 2.00000 5 -22.6070 2.00000 6 -22.5804 2.00000 7 -22.5750 2.00000 8 -22.5422 2.00000 9 -22.4650 2.00000 10 -22.4445 2.00000 11 -22.4033 2.00000 12 -22.3926 2.00000 13 -22.3518 2.00000 14 -22.2931 2.00000 15 -22.2254 2.00000 16 -22.1070 2.00000 17 -22.0923 2.00000 18 -21.9898 2.00000 19 -21.9402 2.00000 20 -21.8931 2.00000 21 -21.8838 2.00000 22 -21.8721 2.00000 23 -21.7955 2.00000 24 -21.7394 2.00000 25 -21.4762 2.00000 26 -20.2723 2.00000 27 -19.9470 2.00000 28 -19.8889 2.00000 29 -19.8759 2.00000 30 -19.7502 2.00000 31 -19.7174 2.00000 32 -19.7084 2.00000 33 -19.6941 2.00000 34 -19.6468 2.00000 35 -19.3769 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0.551E-13 -.604E-13 0.174E-12 -.869E+01 -.463E+01 -.597E+02 0.193E-01 -.198E-01 -.263E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.60194 5.99069 11.92789 0.007609 0.022919 -0.006839 0.29755 6.68898 12.52895 -0.012863 -0.007093 -0.004857 0.38714 7.96327 11.95021 -0.000513 -0.006875 0.006513 12.77894 8.07858 10.91579 -0.015398 0.021683 -0.026588 1.31068 8.90517 12.39058 -0.001278 -0.006496 -0.000238 2.12032 8.49015 13.44251 0.007114 0.006864 0.013148 2.04425 7.20689 0.46396 -0.002977 -0.002635 0.017162 1.13637 6.25555 0.01261 0.013759 0.006678 0.012206 2.89288 7.17519 1.68479 -0.001961 -0.014406 0.021331 3.01355 9.31941 0.75133 -0.016680 -0.018007 -0.000005 3.65443 9.06868 3.12513 -0.006087 0.012000 -0.001517 4.58958 10.09190 3.27066 -0.002410 0.004902 -0.009473 4.67717 10.80221 4.46973 -0.008051 0.014104 0.028551 3.82467 10.46905 5.52076 -0.007084 -0.008203 -0.009640 2.89703 9.42752 5.38511 0.005474 0.019963 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3.82697 8.02110 0.019729 0.004277 0.017978 9.75518 5.74284 13.34327 -0.019721 -0.003338 -0.012296 6.48683 8.42008 11.45792 -0.016797 0.034683 -0.014786 10.93384 2.76686 2.62123 0.020531 -0.018148 -0.032913 11.94666 11.28617 5.07696 -0.009627 0.002954 0.003131 1.50235 1.27201 4.60619 0.014618 0.008211 0.000755 10.35099 13.31382 10.36096 0.000195 -0.000786 -0.002667 2.25548 3.72053 11.07272 -0.043178 -0.009993 -0.070478 1.23213 1.01257 10.89025 0.004155 -0.005797 -0.014854 4.70922 4.43095 5.14591 -0.024649 -0.030699 -0.008583 8.17981 7.44513 4.90113 -0.027867 -0.007358 0.016043 2.02941 8.09841 9.19900 0.001247 -0.010187 -0.002420 5.93878 10.59615 9.43300 0.000070 -0.003188 -0.010159 6.20262 1.44189 3.15433 0.000539 0.011982 -0.009962 10.52838 5.66989 9.04467 0.036454 0.030689 -0.054442 13.05397 4.90422 5.24721 0.044261 -0.044646 -0.028089 8.78006 10.88323 6.95941 -0.011016 0.012478 0.005705 10.24237 9.68396 2.74208 0.018954 -0.014556 -0.057773 1.35277 9.91155 11.98094 0.012879 0.019725 0.000955 1.03993 5.26928 0.46606 -0.003948 -0.016922 0.010377 5.22593 10.36374 2.43201 0.010207 0.008561 -0.019963 5.38531 11.62320 4.56647 0.012344 -0.004632 -0.013380 2.22052 9.20871 6.21183 -0.002778 -0.007760 -0.002655 2.07267 7.93743 4.07994 -0.016492 -0.005776 -0.001156 6.49697 11.56889 6.73522 0.009708 0.004390 -0.001289 7.51957 0.08796 7.74600 -0.003120 -0.002546 0.008240 3.60914 1.72362 8.53841 -0.000146 -0.010814 0.001406 2.58102 13.15028 7.53266 0.011946 0.000156 -0.000900 5.37334 6.19445 9.73998 0.002822 0.009370 -0.004301 8.93380 3.29924 11.91440 0.005475 -0.014192 0.006479 10.28628 7.69732 0.77642 -0.006379 -0.009480 0.001751 12.02854 9.43354 0.84743 -0.002130 -0.002334 0.011155 10.14793 11.48197 11.10124 0.014303 0.005074 -0.001349 8.40981 9.73777 10.99699 0.010982 0.000980 -0.011549 1.24537 11.84960 0.11235 0.000880 0.011424 0.037398 1.80967 12.53544 2.43224 0.013440 0.000609 0.014714 11.07646 13.06529 3.25974 -0.016949 0.004400 0.017961 10.51775 12.27931 0.98588 -0.000781 0.010413 0.021812 1.47441 1.83422 7.64645 0.009601 0.001393 -0.004176 10.92729 12.22500 7.74534 -0.019624 -0.012969 -0.000269 9.80840 1.11660 12.00488 -0.008938 -0.008481 -0.007190 9.16369 1.89040 0.71152 0.009610 -0.008147 -0.028648 13.28504 2.67872 1.64381 -0.001696 -0.013816 -0.028819 0.48603 1.85775 12.95224 0.002520 -0.000235 -0.005821 8.96934 4.06760 1.20233 -0.013349 0.009394 -0.025078 7.05674 5.24508 2.24654 -0.007475 0.008492 0.005690 8.49932 4.13903 6.14246 0.011675 -0.006393 0.000621 10.39668 2.90353 5.08962 0.004479 -0.000619 -0.019835 7.26517 9.10243 7.25641 0.003055 0.001339 -0.003636 3.14894 6.15477 7.20335 -0.015751 -0.010193 -0.002063 1.12514 10.14451 9.33554 -0.003577 -0.008746 -0.002425 13.43170 12.13641 9.98609 -0.002082 -0.006260 -0.006462 3.59037 0.32536 11.59583 -0.002352 -0.010317 -0.007397 4.75982 11.67966 11.08710 -0.002882 -0.005878 -0.005610 13.23010 3.36697 11.26412 0.008620 -0.004052 -0.040151 11.51133 3.42813 9.46755 -0.007947 0.004570 -0.001223 1.17876 5.00526 6.96567 0.003350 0.003270 -0.017106 2.91270 4.40384 8.62347 -0.028895 -0.006762 -0.000950 11.82436 7.28686 3.74881 0.007144 -0.016376 -0.008637 9.74035 8.42687 8.24607 -0.014267 0.011826 0.015004 7.80321 10.64675 2.46447 -0.000398 -0.015773 0.003395 6.37770 12.54028 1.74448 -0.008410 -0.010477 -0.023279 7.85263 1.43069 5.02529 -0.009617 0.006474 -0.014069 9.28919 12.99969 5.75263 -0.011671 0.010404 0.002949 4.00638 2.70374 3.04189 0.001113 0.005840 0.011249 2.83335 3.44981 0.96525 0.012370 0.000804 0.008619 5.88080 1.54230 12.12238 0.011326 -0.006266 -0.016139 7.07115 0.86381 0.62723 0.013767 -0.010705 -0.004366 11.28188 6.63132 10.39643 0.017616 -0.001785 0.001840 3.76079 2.87506 12.27076 -0.015725 0.002793 -0.004645 ----------------------------------------------------------------------------------- total drift: -0.039776 -0.043390 0.048167 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6081557582 eV energy without entropy= -1428.6584627065 energy(sigma->0) = -1428.62492474 d Force = 0.7839419E-04[ 0.849E-05, 0.148E-03] d Energy = 0.7739458E-04 0.100E-05 d Force =-0.3479110E+00[-0.348E+00,-0.348E+00] d Ewald =-0.3479111E+00 0.123E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 1) --------------------------------------- eigenvalue-minimisations : 900 total energy-change (2. order) :-0.8741508E-03 (-0.2592479E-01) number of electron 692.0000034 magnetization augmentation part 29.4971223 magnetization free energy = -0.142860903246E+04 energy without entropy= -0.142865935410E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 2) --------------------------------------- eigenvalue-minimisations : 1044 total energy-change (2. order) :-0.5224303E-03 (-0.6378044E-03) number of electron 692.0000034 magnetization augmentation part 29.4977873 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9116 0.9116 free energy = -0.142860955489E+04 energy without entropy= -0.142866000085E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 3) --------------------------------------- eigenvalue-minimisations : 1044 total energy-change (2. order) : 0.3225065E-04 (-0.1914498E-04) number of electron 692.0000034 magnetization augmentation part 29.4975170 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3707 0.9819 1.7594 free energy = -0.142860952264E+04 energy without entropy= -0.142865992246E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 4) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) : 0.4855385E-05 (-0.7382543E-05) number of electron 692.0000034 magnetization augmentation part 29.4975170 magnetization free energy = -0.142860951778E+04 energy without entropy= -0.142866002657E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1551 2 -55.2416 3 -55.2615 4 -57.1781 5 -55.1039 6 -55.3090 7 -55.3240 8 -55.2064 9 -57.2465 10 -57.2672 11 -55.3610 12 -54.4399 13 -54.3224 14 -55.8698 15 -54.3728 16 -54.4908 17 -55.6882 18 -54.2651 19 -54.3678 20 -55.4144 21 -54.4202 22 -54.2587 23 -57.4334 24 -55.5448 25 -55.5417 26 -57.4765 27 -55.4439 28 -55.5501 29 -55.5153 30 -55.3638 31 -57.4120 32 -57.4597 33 -55.3386 34 -54.1400 35 -54.0911 36 -55.4534 37 -53.9024 38 -54.1610 39 -55.5941 40 -54.1635 41 -54.3343 42 -55.2908 43 -54.2884 44 -54.1475 45 -57.3298 46 -55.3532 47 -55.4342 48 -57.3209 49 -55.2989 50 -55.5031 51 -55.2757 52 -55.2185 53 -56.9634 54 -57.5126 55 -55.4011 56 -54.2288 57 -54.3132 58 -55.7188 59 -54.1978 60 -54.2966 61 -55.9980 62 -54.3968 63 -54.5756 64 -55.4244 65 -54.6810 66 -54.5289 67 -57.2346 68 -55.4059 69 -55.4071 70 -57.2974 71 -55.2470 72 -55.3510 73 -55.3963 74 -55.3262 75 -57.3353 76 -57.1846 77 -55.3197 78 -54.1777 79 -54.2319 80 -55.7578 81 -54.1476 82 -54.2015 83 -56.4573 84 -55.0394 85 -55.0390 86 -56.0542 87 -55.1915 88 -54.6308 89 -57.8758 90 -55.6084 91 -55.6162 92 -57.7297 93 -55.4219 94 -55.4512 95 -55.4329 96 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-37.7306 174 -38.0371 175 -37.8732 176 -38.1792 177 -38.2712 178 -37.2750 179 -37.6835 180 -37.3795 181 -37.2085 182 -37.8790 183 -38.1172 184 -38.1974 185 -37.7467 186 -38.3337 187 -38.3732 188 -37.7167 189 -37.7660 190 -37.6149 191 -37.8228 192 -36.9085 193 -37.0654 194 -37.3582 195 -37.6018 196 -39.8547 197 -36.8421 E-fermi : -0.4186 XC(G=0): -7.3490 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9889 2.00000 2 -22.6622 2.00000 3 -22.6392 2.00000 4 -22.6248 2.00000 5 -22.6021 2.00000 6 -22.5795 2.00000 7 -22.5771 2.00000 8 -22.5382 2.00000 9 -22.4660 2.00000 10 -22.4424 2.00000 11 -22.4048 2.00000 12 -22.3913 2.00000 13 -22.3515 2.00000 14 -22.2889 2.00000 15 -22.2264 2.00000 16 -22.1053 2.00000 17 -22.0909 2.00000 18 -21.9837 2.00000 19 -21.9361 2.00000 20 -21.8928 2.00000 21 -21.8833 2.00000 22 -21.8676 2.00000 23 -21.7937 2.00000 24 -21.7433 2.00000 25 -21.4938 2.00000 26 -20.2746 2.00000 27 -19.9457 2.00000 28 -19.8883 2.00000 29 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-0.047241 0.058221 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6095177841 eV energy without entropy= -1428.6600265741 energy(sigma->0) = -1428.62635405 d Force = 0.1332452E-02[ 0.479E-03, 0.219E-02] d Energy = 0.1362026E-02-0.296E-04 d Force =-0.1726856E+00[-0.176E+00,-0.170E+00] d Ewald =-0.1726847E+00-0.907E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001362 1 .order -0.001332 -0.002186 -0.000479 (g-gl).g = 0.685E-02 g.g = 0.686E-02 gl.gl = 0.677E-02 g(Force) = 0.686E-02 g(Stress)= 0.000E+00 ortho = 0.764E-04 gamma = 1.01140 trial = 0.31525 opt step = 0.40361 (harmonic = 0.40361) maximal distance =0.00217432 next E = -1428.609555 (d E = -0.00140) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 1) --------------------------------------- eigenvalue-minimisations : 900 total energy-change (2. order) :-0.3740357E-04 (-0.2035187E-02) number of electron 692.0000034 magnetization augmentation part 29.4971756 magnetization free energy = -0.142860956004E+04 energy without entropy= -0.142866002309E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 2) --------------------------------------- eigenvalue-minimisations : 1052 total energy-change (2. order) :-0.3976771E-04 (-0.5022191E-04) number of electron 692.0000034 magnetization augmentation part 29.4973893 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9543 0.9543 free energy = -0.142860959981E+04 energy without entropy= -0.142866013614E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 3) --------------------------------------- eigenvalue-minimisations : 612 total energy-change (2. order) : 0.2596244E-05 (-0.1460937E-05) number of electron 692.0000034 magnetization augmentation part 29.4973893 magnetization free energy = -0.142860959721E+04 energy without entropy= -0.142866011385E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1553 2 -55.2419 3 -55.2616 4 -57.1789 5 -55.1039 6 -55.3092 7 -55.3239 8 -55.2066 9 -57.2468 10 -57.2665 11 -55.3599 12 -54.4390 13 -54.3214 14 -55.8690 15 -54.3715 16 -54.4901 17 -55.6878 18 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-1265.97145 n-local -1259.64108 -1258.29109 -1257.21472 -8.18489 0.18820 -5.14196 augment 137.11370 139.38680 140.85910 -0.37445 2.29536 0.25040 Kinetic 11609.93569 11702.48075 11655.94681 -17.34009 -82.10243 -75.18944 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.7884665 -17.6583698 -23.1078081 2.1289585 -3.1227451 4.3212555 in kB -13.5579082 -11.5165088 -15.0705460 1.3884730 -2.0366048 2.8182543 external PRESSURE = -13.3816543 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.484E+02 -.132E+02 -.767E+02 0.520E+02 0.143E+02 0.790E+02 -.354E+01 -.113E+01 -.227E+01 -.137E-02 0.189E-03 -.110E-02 -.554E+02 0.704E+02 -.960E+02 0.559E+02 -.710E+02 0.965E+02 -.521E+00 0.654E+00 -.584E+00 -.681E-03 -.701E-03 -.127E-02 -.521E+02 -.259E+02 -.185E+02 0.527E+02 0.270E+02 0.183E+02 -.613E+00 -.105E+01 0.207E+00 -.137E-02 -.617E-03 -.181E-02 -.295E+02 -.367E+01 -.425E+01 0.331E+02 0.449E+01 0.692E+01 -.356E+01 -.855E+00 -.264E+01 -.312E-02 -.177E-02 -.244E-02 -.553E+02 -.765E+02 -.447E+01 0.555E+02 0.799E+02 0.282E+01 -.172E+00 -.337E+01 0.166E+01 -.108E-02 -.512E-03 -.148E-02 -.598E+02 -.888E+01 0.246E+01 0.593E+02 0.937E+01 -.359E+01 0.524E+00 -.494E+00 0.114E+01 -.314E-03 -.213E-02 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----------------------------------------------------------------------------------------------- 0.876E+01 0.479E+01 0.603E+02 -.118E-11 0.668E-12 -.334E-12 -.879E+01 -.483E+01 -.602E+02 -.444E-02 -.400E-02 0.117E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.60233 5.99041 11.92841 0.001595 -0.008663 0.002535 0.29772 6.68859 12.52954 -0.003033 -0.000854 0.001706 0.38754 7.96289 11.95104 -0.008089 0.001804 -0.006089 12.77956 8.07890 10.91624 0.004762 -0.034289 0.024330 1.31082 8.90509 12.39078 0.008098 -0.000015 0.006203 2.12043 8.49062 13.44287 -0.004132 -0.001786 0.004557 2.04416 7.20735 0.46457 -0.011937 -0.008677 0.008199 1.13682 6.25566 0.01323 0.000288 -0.005310 0.007163 2.89161 7.17523 1.68550 0.001822 0.021015 -0.009695 3.01280 9.31994 0.75141 0.005966 0.016699 0.009487 3.65351 9.06905 3.12465 -0.008379 0.009425 0.006812 4.58891 10.09197 3.27000 0.011429 0.025681 0.011176 4.67739 10.80257 4.46960 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11.66691 -0.015407 0.014310 -0.011232 9.26058 8.56217 12.61659 0.012908 0.002714 0.001463 10.26297 8.50530 0.05329 0.012881 -0.008912 0.023923 11.25303 9.47860 0.08425 0.006611 -0.007465 0.029430 11.22564 10.53422 12.71510 0.013755 0.001429 -0.003377 10.19321 10.63480 11.78311 -0.017945 0.014467 -0.014602 9.21270 9.64903 11.72892 -0.009739 0.002531 -0.017329 12.58047 11.97312 0.43452 0.006350 0.021002 0.029348 0.44859 12.10667 0.81321 -0.000515 -0.013717 0.009013 0.76676 12.50132 2.12002 -0.003250 -0.002840 0.004941 13.20825 12.79893 3.01705 -0.008416 0.002487 -0.000629 11.87563 12.77366 2.58148 -0.020585 -0.011391 -0.022715 11.55665 12.34865 1.30657 0.012351 -0.011522 0.012638 12.55374 12.32083 5.31848 -0.007776 0.000919 0.006633 12.60875 13.03448 6.60312 -0.013606 0.004171 0.022757 0.19172 0.48353 6.53790 0.005456 0.016278 0.008475 0.67248 0.53671 5.10866 0.012825 0.016853 0.024326 0.61115 1.17119 7.67677 -0.001245 -0.002204 -0.008801 13.31723 0.96573 8.83128 0.008639 0.005868 -0.005036 12.15395 0.20127 8.80862 -0.006989 -0.005897 -0.015864 11.78958 12.89294 7.71421 -0.006114 0.000667 0.002579 11.45926 0.30774 10.10824 -0.003331 -0.005252 -0.015580 0.04744 1.49395 10.24913 0.008227 0.001032 -0.007356 11.92588 1.47433 12.27459 -0.009135 0.002925 -0.005701 10.57718 1.48707 12.67927 -0.019792 0.003232 -0.001099 10.21145 1.92970 0.41312 0.004842 0.005101 0.000413 11.18101 2.39473 1.30407 0.003122 -0.019598 -0.037034 12.52537 2.36075 0.92509 0.011787 -0.000979 -0.017047 12.89834 1.89342 13.20366 -0.001897 0.006544 0.004967 9.78922 3.38341 3.07629 0.015027 -0.006664 0.003643 8.83893 4.03054 2.28068 -0.022584 0.015637 -0.049998 7.77227 4.71291 2.87370 -0.004973 0.004702 -0.020915 7.64229 4.75600 4.26022 0.005775 -0.000457 -0.015017 8.58913 4.09274 5.05340 0.006600 -0.003486 0.034821 9.65000 3.40702 4.47271 0.009201 -0.006874 0.012981 5.40873 5.37909 5.43536 -0.020950 -0.025348 -0.001679 5.13515 6.51828 6.38742 -0.002633 0.006088 0.001867 6.24454 7.37222 6.37702 0.000384 0.015690 0.014988 7.18579 6.88588 5.34388 -0.017344 -0.006419 0.012387 6.39148 8.45103 7.24738 -0.004377 0.006254 0.004238 5.32351 8.65885 8.11009 0.012093 0.004422 -0.008524 4.16902 7.87461 8.07003 -0.005605 -0.002954 -0.005977 4.04378 6.77198 7.22033 -0.002986 0.000012 0.001560 3.16769 8.49841 8.98410 0.000657 0.001226 -0.003869 5.12635 9.75722 9.08913 0.005112 0.000661 -0.015558 3.06437 10.78821 10.06465 -0.004993 -0.005533 -0.007553 1.70033 10.94372 9.79456 -0.005969 -0.004438 -0.006498 1.03023 12.11222 10.14734 -0.002844 0.016275 -0.001763 1.73249 13.19298 10.68838 0.002704 -0.010099 -0.007483 3.06150 12.99415 11.07769 0.012560 -0.000950 -0.003753 3.72040 11.79706 10.79220 0.000315 0.002353 -0.002928 1.49298 3.64799 10.10187 -0.025821 -0.014310 -0.017746 0.09205 3.06906 10.25297 0.019772 0.022786 -0.035995 12.56693 3.59656 9.26305 0.011130 -0.003783 -0.008468 12.96464 4.30815 8.18182 0.028898 -0.023280 0.025598 0.90402 4.53033 7.90693 0.016101 -0.011706 0.018706 1.85952 4.18890 8.80194 0.005916 0.002134 -0.012953 11.08003 5.87474 7.96528 0.017928 0.000058 -0.046015 10.87163 6.99753 7.04502 -0.001889 0.000100 0.024900 11.51612 6.70976 5.83358 0.001968 -0.005378 0.008123 12.30457 5.46569 6.02448 0.008818 -0.001971 -0.010318 11.39060 7.53493 4.71824 0.012007 -0.011449 -0.017819 10.63240 8.68179 4.93058 -0.000072 0.001065 -0.018530 10.11017 9.01614 6.18175 -0.004297 0.006977 -0.009423 10.18893 8.18082 7.28352 -0.009460 0.013502 0.016991 9.33384 10.26459 6.05561 0.000778 0.004299 -0.010973 10.10036 9.66441 3.94895 -0.001214 0.005179 -0.016691 8.61514 11.69410 4.16843 -0.011712 0.001791 -0.004360 7.82360 11.58299 3.02078 0.002872 -0.008450 -0.001837 7.03110 12.65441 2.60787 -0.005095 -0.012237 -0.018959 7.03092 0.37115 3.35263 -0.009843 0.027038 0.011129 7.86546 0.49618 4.46850 0.021100 0.000896 0.018617 8.65806 12.90604 4.87003 0.020276 -0.007175 0.024837 5.58419 1.72721 1.94996 -0.002187 0.013890 -0.024646 4.39593 2.45617 2.05337 -0.022178 0.010150 0.021684 3.75316 2.86845 0.88890 0.004818 -0.004473 0.007149 4.27843 2.54950 13.17138 -0.015077 0.006619 -0.010720 5.46268 1.81772 13.09083 0.018040 -0.017047 0.003078 6.13532 1.41282 0.70513 -0.008683 -0.001100 0.021556 12.06552 6.88296 11.01019 -0.002532 -0.000749 -0.005346 3.38789 8.49513 1.84872 -0.008918 0.001549 -0.001539 6.18775 2.14916 8.87958 0.000436 -0.004809 0.007557 8.40075 7.44126 12.42115 0.016827 0.018154 0.002632 13.38441 13.01791 4.41959 -0.005285 -0.004979 0.014215 12.28225 1.05587 10.95275 -0.001109 -0.004686 0.001242 6.71809 5.63377 4.92229 0.015587 -0.011362 -0.004815 3.76902 9.66528 9.52377 0.001358 0.003266 -0.005584 12.04825 5.03718 7.37276 -0.010700 0.007994 0.003092 9.30939 10.57611 4.69144 -0.012863 0.020440 -0.001512 3.78538 11.09614 6.74244 0.011635 0.017069 -0.006652 12.17488 4.86902 12.17249 0.016438 0.009125 0.003301 12.53606 8.98293 10.12987 0.012495 0.016105 0.000953 3.09461 6.24252 2.44724 -0.010726 -0.006025 0.017191 3.32471 10.49200 0.61038 -0.007490 -0.011568 0.005449 12.25532 11.48004 12.71448 -0.008424 -0.004525 0.030597 7.76261 1.04600 10.23296 -0.015088 0.011422 0.000845 4.80225 3.82789 8.02152 -0.005995 0.009283 -0.007492 9.75453 5.74216 13.34302 0.004844 -0.008084 0.006112 6.48670 8.42085 11.45729 0.013269 -0.008298 -0.006814 10.93451 2.76601 2.62017 -0.025033 0.010626 -0.006434 11.94602 11.28636 5.07749 -0.004701 0.013023 0.005613 1.50280 1.27219 4.60724 -0.005124 -0.009023 0.008449 10.35110 13.31373 10.36052 0.004823 0.000821 -0.003971 2.25593 3.72030 11.07150 0.015735 -0.007179 0.004006 1.23257 1.01283 10.88938 0.001174 -0.010771 -0.013833 4.70848 4.43082 5.14624 0.011722 0.020167 0.007051 8.17926 7.44575 4.90191 0.007767 0.011486 -0.001577 2.02963 8.09779 9.19886 -0.002813 -0.009812 -0.001901 5.93905 10.59587 9.43218 -0.003227 -0.005017 -0.010546 6.20299 1.44299 3.15422 0.023511 -0.021283 0.006532 10.52867 5.67098 9.04472 -0.010721 0.010915 0.046858 13.05524 4.90259 5.24715 -0.007192 -0.006577 0.021975 8.77906 10.88457 6.95975 0.001686 -0.004848 -0.009852 10.24331 9.68306 2.74074 0.002153 -0.010529 0.038310 1.35380 9.91179 11.98168 0.006921 0.013973 -0.002469 1.03935 5.26886 0.46597 0.003157 -0.006599 0.012183 5.22631 10.36450 2.43208 0.001174 0.001450 -0.018697 5.38613 11.62322 4.56608 0.008269 -0.008075 -0.013785 2.22064 9.20811 6.21084 -0.001449 -0.002058 0.004297 2.07177 7.93711 4.07990 -0.008464 0.004433 0.001422 6.49740 11.56941 6.73524 0.011500 0.000258 -0.003552 7.51974 0.08784 7.74648 0.003002 -0.000935 0.010519 3.60919 1.72297 8.53840 -0.005103 -0.002496 0.007596 2.58141 13.15051 7.53268 -0.000788 -0.002859 -0.001783 5.37370 6.19529 9.74004 0.005299 0.001093 -0.005694 8.93343 3.29846 11.91420 0.002694 -0.004343 0.007731 10.28573 7.69701 0.77626 -0.004179 -0.001856 -0.003898 12.02841 9.43369 0.84774 -0.010252 -0.003745 0.007189 10.14891 11.48206 11.10143 0.011633 0.001857 0.000363 8.41068 9.73745 10.99691 0.011780 0.002754 -0.013844 1.24565 11.85024 0.11453 0.005025 0.007743 0.028210 1.81050 12.53535 2.43251 0.011961 0.001811 0.021591 11.07528 13.06528 3.25990 -0.011913 0.005909 0.025788 10.51757 12.27983 0.98691 0.002284 0.009371 0.021632 1.47473 1.83413 7.64626 0.002999 -0.003340 -0.004394 10.92718 12.22499 7.74520 -0.013144 -0.006924 0.001154 9.80756 1.11631 12.00520 -0.006725 -0.011734 -0.018576 9.16340 1.88994 0.71025 0.005913 -0.007529 -0.025664 13.28519 2.67793 1.64210 -0.001394 -0.010663 -0.020281 0.48648 1.85784 12.95222 0.007606 -0.001720 -0.011881 8.96857 4.06802 1.20242 -0.015540 0.008312 -0.012791 7.05591 5.24577 2.24707 -0.009042 0.010452 -0.000783 8.49982 4.13870 6.14124 0.011533 -0.005216 0.002905 10.39725 2.90332 5.08839 0.000452 0.001566 -0.016365 7.26539 9.10262 7.25625 -0.006864 -0.006467 -0.004127 3.14861 6.15463 7.20328 -0.010648 -0.007079 -0.002452 1.12502 10.14429 9.33554 -0.005267 -0.011976 -0.004438 13.43176 12.13631 9.98578 -0.003694 -0.007594 -0.006537 3.59022 0.32469 11.59535 -0.000345 -0.006894 -0.005737 4.75980 11.67917 11.08678 -0.002972 -0.004975 -0.005851 13.23028 3.36714 11.26216 -0.005897 0.006915 0.012545 11.51069 3.42843 9.46741 -0.010882 0.002004 0.000909 1.17911 5.00492 6.96555 0.003181 0.010698 -0.028303 2.91282 4.40367 8.62357 -0.013518 -0.001912 -0.009431 11.82457 7.28568 3.74940 -0.000965 -0.007116 -0.001523 9.73991 8.42789 8.24546 -0.008754 0.000151 0.013134 7.80341 10.64607 2.46505 -0.003355 -0.009851 0.003330 6.37815 12.53996 1.74447 -0.004832 -0.008636 -0.018228 7.85206 1.43141 5.02458 -0.006482 0.004847 -0.010370 9.28836 12.99994 5.75228 -0.012162 0.010023 0.003862 4.00630 2.70416 3.04168 0.008396 0.001237 0.009707 2.83312 3.45049 0.96568 0.012225 0.000336 0.011288 5.88131 1.54207 12.12293 0.004147 -0.002644 -0.011370 7.07216 0.86307 0.62723 0.004222 -0.005213 -0.004119 11.28306 6.63097 10.39673 0.024764 -0.000611 0.012745 3.75987 2.87514 12.27136 -0.005055 -0.002618 0.001278 ----------------------------------------------------------------------------------- total drift: -0.029818 -0.044487 0.054162 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6095972145 eV energy without entropy= -1428.6601138539 energy(sigma->0) = -1428.62643609 d Force = 0.7693823E-04[ 0.197E-04, 0.134E-03] d Energy = 0.7943042E-04-0.249E-05 d Force =-0.4945941E-01[-0.497E-01,-0.492E-01] d Ewald =-0.4946012E-01 0.712E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 1) --------------------------------------- eigenvalue-minimisations : 900 total energy-change (2. order) :-0.7356860E-03 (-0.1290969E-01) number of electron 692.0000035 magnetization augmentation part 29.4970962 magnetization free energy = -0.142861033550E+04 energy without entropy= -0.142866078757E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 2) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) :-0.2316232E-03 (-0.2989059E-03) number of electron 692.0000035 magnetization augmentation part 29.4969112 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9282 0.9282 free energy = -0.142861056712E+04 energy without entropy= -0.142866106686E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 3) --------------------------------------- eigenvalue-minimisations : 1068 total energy-change (2. order) : 0.1694191E-04 (-0.8998704E-05) number of electron 692.0000035 magnetization augmentation part 29.4967854 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4056 0.9541 1.8571 free energy = -0.142861055018E+04 energy without entropy= -0.142866101703E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 4) --------------------------------------- eigenvalue-minimisations : 948 total energy-change (2. order) : 0.1799053E-05 (-0.4377625E-05) number of electron 692.0000035 magnetization augmentation part 29.4967854 magnetization free energy = -0.142861054838E+04 energy without entropy= -0.142866108613E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2415 3 -55.2613 4 -57.1781 5 -55.1041 6 -55.3088 7 -55.3236 8 -55.2066 9 -57.2458 10 -57.2676 11 -55.3603 12 -54.4399 13 -54.3214 14 -55.8688 15 -54.3715 16 -54.4901 17 -55.6876 18 -54.2643 19 -54.3668 20 -55.4134 21 -54.4192 22 -54.2577 23 -57.4330 24 -55.5450 25 -55.5416 26 -57.4766 27 -55.4439 28 -55.5506 29 -55.5156 30 -55.3638 31 -57.4117 32 -57.4604 33 -55.3397 34 -54.1407 35 -54.0924 36 -55.4551 37 -53.9038 38 -54.1616 39 -55.5936 40 -54.1622 41 -54.3342 42 -55.2904 43 -54.2880 44 -54.1465 45 -57.3276 46 -55.3521 47 -55.4330 48 -57.3202 49 -55.2978 50 -55.5024 51 -55.2749 52 -55.2171 53 -56.9622 54 -57.5123 55 -55.4013 56 -54.2288 57 -54.3127 58 -55.7183 59 -54.1970 60 -54.2967 61 -55.9985 62 -54.3968 63 -54.5752 64 -55.4239 65 -54.6802 66 -54.5285 67 -57.2341 68 -55.4060 69 -55.4070 70 -57.2964 71 -55.2465 72 -55.3506 73 -55.3961 74 -55.3260 75 -57.3347 76 -57.1839 77 -55.3191 78 -54.1774 79 -54.2316 80 -55.7575 81 -54.1469 82 -54.2010 83 -56.4584 84 -55.0394 85 -55.0394 86 -56.0536 87 -55.1916 88 -54.6297 89 -57.8760 90 -55.6094 91 -55.6177 92 -57.7315 93 -55.4230 94 -55.4525 95 -55.4346 96 -55.4103 97 -57.3640 98 -57.3099 99 -55.4694 100 -54.5618 101 -54.4506 102 -55.8864 103 -54.3355 104 -54.5370 105 -55.4955 106 -53.8187 107 -53.8789 108 -53.6870 109 -54.0089 110 -54.0786 111 -70.2809 112 -70.6227 113 -70.9125 114 -70.8784 115 -70.7027 116 -70.5695 117 -70.6061 118 -70.7005 119 -71.1954 120 -70.8096 121 -77.2554 122 -75.8457 123 -75.8207 124 -75.9450 125 -76.0009 126 -76.8820 127 -76.1041 128 -76.1958 129 -76.1523 130 -76.1624 131 -77.3075 132 -76.1003 133 -75.9503 134 -75.5370 135 -75.7645 136 -77.1942 137 -75.8635 138 -76.0300 139 -76.0180 140 -75.8877 141 -77.1627 142 -76.6956 143 -76.4520 144 -76.0781 145 -76.0003 146 -37.9587 147 -38.1109 148 -37.6208 149 -37.6309 150 -37.7496 151 -37.7595 152 -37.4865 153 -37.5148 154 -37.7545 155 -37.6554 156 -38.4134 157 -38.2211 158 -37.2958 159 -37.4265 160 -36.9729 161 -37.2949 162 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-0.000657 8.65797 12.90590 4.87030 0.008422 -0.001577 0.008959 5.58425 1.72725 1.94980 -0.006274 0.015032 -0.001544 4.39581 2.45616 2.05374 -0.010900 0.004893 0.005387 3.75302 2.86856 0.88926 0.011923 -0.009430 -0.003584 4.27817 2.54954 13.17140 0.004920 -0.006333 0.006355 5.46290 1.81739 13.09112 -0.001905 -0.004738 -0.001890 6.13547 1.41243 0.70561 -0.001125 -0.001955 -0.000560 12.06592 6.88275 11.01056 0.002612 0.005198 -0.002620 3.38694 8.49524 1.84881 0.003888 0.013101 0.009113 6.18778 2.14901 8.87985 -0.004445 0.001381 0.004315 8.40096 7.44143 12.42100 0.008376 0.009370 -0.002459 13.38398 13.01804 4.42029 0.002261 0.002193 0.003695 12.28222 1.05602 10.95209 0.000762 -0.003109 0.008673 6.71827 5.63366 4.92241 0.005560 -0.001615 0.003475 3.76906 9.66536 9.52331 -0.002978 -0.002436 -0.006372 12.04802 5.03760 7.37310 0.011353 -0.010448 -0.000656 9.30912 10.57633 4.69162 -0.000722 0.002838 -0.011368 3.78539 11.09644 6.74204 0.009788 0.012860 -0.007007 12.17518 4.86882 12.17259 0.012498 0.001758 0.004838 12.53684 8.98312 10.13040 0.012164 -0.007154 0.015711 3.09409 6.24246 2.44736 -0.010564 0.009598 0.008212 3.32480 10.49226 0.61069 -0.005556 -0.002733 0.003795 12.25546 11.48046 12.71537 -0.018632 -0.015345 0.021759 7.76236 1.04578 10.23323 -0.006782 0.000142 0.005279 4.80234 3.82845 8.02159 0.005881 -0.001101 0.002214 9.75431 5.74173 13.34300 -0.000480 -0.003206 0.000949 6.48686 8.42107 11.45689 0.004261 -0.000309 -0.008577 10.93441 2.76580 2.61959 -0.025599 0.011400 -0.010013 11.94565 11.28665 5.07782 -0.009432 0.004905 0.004381 1.50293 1.27213 4.60785 0.001122 -0.002077 0.003801 10.35122 13.31370 10.36027 -0.000173 -0.001419 -0.004092 2.25639 3.72009 11.07102 0.013154 -0.009718 0.007051 1.23279 1.01278 10.88876 0.000679 -0.008050 -0.010062 4.70834 4.43109 5.14650 -0.008454 -0.006071 -0.000957 8.17913 7.44622 4.90224 -0.004911 0.004675 0.003327 2.02969 8.09736 9.19877 0.002750 -0.005337 -0.002452 5.93912 10.59566 9.43164 0.001872 0.001270 -0.007193 6.20354 1.44314 3.15427 0.011929 -0.009037 -0.000052 10.52863 5.67165 9.04549 0.006686 0.013232 0.011885 13.05570 4.90175 5.24747 -0.013381 -0.000523 0.023396 8.77864 10.88509 6.95974 0.005163 -0.009962 -0.009777 10.24376 9.68249 2.74075 -0.000574 -0.004321 0.019083 1.35438 9.91212 11.98197 0.004262 0.003374 -0.000496 1.03914 5.26857 0.46612 0.006163 -0.000608 0.011773 5.22650 10.36487 2.43181 -0.004925 -0.000903 -0.011092 5.38664 11.62309 4.56569 0.002888 -0.011213 -0.010632 2.22067 9.20780 6.21046 -0.001735 0.000262 0.007674 2.07123 7.93703 4.07990 0.001737 0.015296 0.003202 6.49778 11.56964 6.73519 0.010722 0.000555 -0.004083 7.51986 0.08777 7.74686 0.005365 -0.000314 0.010860 3.60914 1.72264 8.53851 -0.006282 0.002361 0.010469 2.58158 13.15057 7.53266 -0.003533 -0.002121 -0.001933 5.37395 6.19568 9.73998 0.004856 -0.001216 -0.006959 8.93331 3.29804 11.91423 0.000285 -0.000574 0.006799 10.28542 7.69684 0.77612 -0.002835 -0.008065 0.002504 12.02819 9.43370 0.84799 -0.002985 -0.004221 0.015666 10.14954 11.48213 11.10152 0.008284 0.008340 -0.005775 8.41127 9.73735 10.99665 0.004298 0.002769 -0.020269 1.24586 11.85064 0.11596 0.010091 0.003074 0.018096 1.81107 12.53534 2.43299 0.001519 0.001792 0.021254 11.07455 13.06537 3.26038 -0.001309 0.001952 0.016928 10.51752 12.28021 0.98771 0.006998 0.007290 0.019163 1.47492 1.83404 7.64611 -0.000679 -0.006090 -0.004554 10.92692 12.22487 7.74515 -0.006002 -0.001045 0.001733 9.80708 1.11599 12.00504 -0.004836 -0.011214 -0.019770 9.16336 1.88961 0.70926 0.001006 -0.005684 -0.019466 13.28523 2.67741 1.64101 0.003181 -0.006562 -0.011189 0.48681 1.85785 12.95202 0.003459 -0.002009 -0.012799 8.96797 4.06834 1.20225 -0.014272 0.008388 -0.025639 7.05539 5.24624 2.24729 -0.012663 0.013465 -0.005259 8.50023 4.13847 6.14074 0.008925 -0.003092 0.019670 10.39752 2.90326 5.08758 0.008220 -0.004184 -0.006300 7.26538 9.10260 7.25611 -0.007128 -0.006302 -0.003879 3.14829 6.15446 7.20321 -0.003778 -0.002361 -0.002317 1.12489 10.14400 9.33547 -0.005787 -0.010984 -0.004293 13.43173 12.13615 9.98554 -0.003767 -0.005825 -0.005702 3.59014 0.32428 11.59504 0.003558 -0.000993 -0.002226 4.75974 11.67887 11.08654 -0.001201 -0.004787 -0.005446 13.23026 3.36733 11.26148 -0.005483 0.007551 0.017077 11.51022 3.42859 9.46737 -0.000051 0.002696 -0.000243 1.17932 5.00494 6.96504 -0.002755 0.003336 -0.011491 2.91265 4.40357 8.62346 0.004238 0.001775 -0.013662 11.82465 7.28504 3.74964 0.000145 -0.006169 -0.007174 9.73957 8.42835 8.24540 -0.007651 -0.002785 0.014358 7.80344 10.64561 2.46536 -0.003686 -0.008041 0.003588 6.37828 12.53967 1.74418 -0.002627 -0.007905 -0.015499 7.85170 1.43181 5.02409 -0.002584 0.008294 -0.003310 9.28778 13.00021 5.75218 -0.000778 0.008029 0.017972 4.00640 2.70438 3.04175 0.006397 0.002156 0.018716 2.83322 3.45080 0.96606 0.009478 0.001525 0.011658 5.88161 1.54192 12.12300 0.001795 -0.002004 -0.005131 7.07268 0.86266 0.62717 -0.006968 0.000999 0.000336 11.28399 6.63080 10.39707 0.011269 -0.004250 0.002304 3.75937 2.87514 12.27165 -0.004420 -0.002245 -0.002303 ----------------------------------------------------------------------------------- total drift: -0.026503 -0.050331 0.055542 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6105483789 eV energy without entropy= -1428.6610861256 energy(sigma->0) = -1428.62739429 d Force = 0.9355224E-03[ 0.553E-03, 0.132E-02] d Energy = 0.9511644E-03-0.156E-04 d Force = 0.3350696E+00[ 0.333E+00, 0.337E+00] d Ewald = 0.3350691E+00 0.487E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000951 1 .order -0.000936 -0.001318 -0.000553 (g-gl).g = 0.374E-02 g.g = 0.384E-02 gl.gl = 0.686E-02 g(Force) = 0.384E-02 g(Stress)= 0.000E+00 ortho = 0.223E-03 gamma = 0.54466 trial = 0.33292 opt step = 0.57360 (harmonic = 0.57360) maximal distance =0.00246373 next E = -1428.610733 (d E = -0.00114) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 1) --------------------------------------- eigenvalue-minimisations : 900 total energy-change (2. order) :-0.1108571E-03 (-0.6770591E-02) number of electron 692.0000036 magnetization augmentation part 29.4968802 magnetization free energy = -0.142861066104E+04 energy without entropy= -0.142866107538E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 2) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) :-0.1237265E-03 (-0.1592146E-03) number of electron 692.0000036 magnetization augmentation part 29.4966593 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9145 0.9145 free energy = -0.142861078476E+04 energy without entropy= -0.142866126146E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 3) --------------------------------------- eigenvalue-minimisations : 956 total energy-change (2. order) : 0.8878909E-05 (-0.4696706E-05) number of electron 692.0000036 magnetization augmentation part 29.4966593 magnetization free energy = -0.142861077588E+04 energy without entropy= -0.142866120530E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1565 2 -55.2418 3 -55.2614 4 -57.1769 5 -55.1043 6 -55.3086 7 -55.3237 8 -55.2072 9 -57.2454 10 -57.2688 11 -55.3602 12 -54.4406 13 -54.3218 14 -55.8692 15 -54.3717 16 -54.4905 17 -55.6873 18 -54.2639 19 -54.3667 20 -55.4131 21 -54.4190 22 -54.2574 23 -57.4334 24 -55.5449 25 -55.5417 26 -57.4760 27 -55.4440 28 -55.5508 29 -55.5160 30 -55.3637 31 -57.4108 32 -57.4610 33 -55.3402 34 -54.1411 35 -54.0934 36 -55.4561 37 -53.9046 38 -54.1620 39 -55.5950 40 -54.1621 41 -54.3348 42 -55.2906 43 -54.2885 44 -54.1471 45 -57.3273 46 -55.3527 47 -55.4338 48 -57.3208 49 -55.2985 50 -55.5031 51 -55.2759 52 -55.2175 53 -56.9625 54 -57.5123 55 -55.4014 56 -54.2294 57 -54.3129 58 -55.7182 59 -54.1969 60 -54.2970 61 -55.9974 62 -54.3961 63 -54.5746 64 -55.4222 65 -54.6788 66 -54.5272 67 -57.2347 68 -55.4066 69 -55.4076 70 -57.2948 71 -55.2468 72 -55.3513 73 -55.3966 74 -55.3265 75 -57.3344 76 -57.1840 77 -55.3190 78 -54.1777 79 -54.2318 80 -55.7578 81 -54.1467 82 -54.2008 83 -56.4587 84 -55.0398 85 -55.0400 86 -56.0536 87 -55.1922 88 -54.6300 89 -57.8743 90 -55.6088 91 -55.6169 92 -57.7321 93 -55.4227 94 -55.4517 95 -55.4340 96 -55.4098 97 -57.3635 98 -57.3105 99 -55.4675 100 -54.5610 101 -54.4492 102 -55.8847 103 -54.3338 104 -54.5358 105 -55.4943 106 -53.8186 107 -53.8789 108 -53.6859 109 -54.0088 110 -54.0789 111 -70.2812 112 -70.6243 113 -70.9117 114 -70.8764 115 -70.7007 116 -70.5690 117 -70.6020 118 -70.6998 119 -71.1944 120 -70.8067 121 -77.2535 122 -75.8475 123 -75.8178 124 -75.9432 125 -76.0038 126 -76.8814 127 -76.1057 128 -76.1950 129 -76.1508 130 -76.1648 131 -77.3034 132 -76.0996 133 -75.9522 134 -75.5371 135 -75.7646 136 -77.1940 137 -75.8660 138 -76.0276 139 -76.0182 140 -75.8876 141 -77.1606 142 -76.6914 143 -76.4552 144 -76.0782 145 -76.0040 146 -37.9566 147 -38.1102 148 -37.6196 149 -37.6299 150 -37.7499 151 -37.7569 152 -37.4859 153 -37.5154 154 -37.7553 155 -37.6554 156 -38.4135 157 -38.2206 158 -37.2981 159 -37.4295 160 -36.9753 161 -37.2971 162 -37.3466 163 -37.4331 164 -37.5840 165 -37.4500 166 -38.2837 167 -38.1154 168 -37.2637 169 -37.7289 170 -37.4197 171 -37.4430 172 -37.6326 173 -37.7351 174 -38.0438 175 -37.8789 176 -38.1788 177 -38.2681 178 -37.2751 179 -37.6836 180 -37.3822 181 -37.2091 182 -37.8835 183 -38.1146 184 -38.1889 185 -37.7568 186 -38.3374 187 -38.3740 188 -37.7167 189 -37.7634 190 -37.6174 191 -37.8291 192 -36.9147 193 -37.0683 194 -37.3552 195 -37.5993 196 -39.8598 197 -36.8447 E-fermi : -0.4172 XC(G=0): -7.3490 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9823 2.00000 2 -22.6629 2.00000 3 -22.6361 2.00000 4 -22.6226 2.00000 5 -22.5922 2.00000 6 -22.5786 2.00000 7 -22.5780 2.00000 8 -22.5378 2.00000 9 -22.4627 2.00000 10 -22.4426 2.00000 11 -22.4016 2.00000 12 -22.3922 2.00000 13 -22.3504 2.00000 14 -22.2865 2.00000 15 -22.2262 2.00000 16 -22.1059 2.00000 17 -22.0921 2.00000 18 -21.9879 2.00000 19 -21.9392 2.00000 20 -21.8916 2.00000 21 -21.8834 2.00000 22 -21.8729 2.00000 23 -21.7948 2.00000 24 -21.7402 2.00000 25 -21.4991 2.00000 26 -20.2734 2.00000 27 -19.9437 2.00000 28 -19.8845 2.00000 29 -19.8734 2.00000 30 -19.7506 2.00000 31 -19.7224 2.00000 32 -19.7088 2.00000 33 -19.6881 2.00000 34 -19.6437 2.00000 35 -19.3829 2.00000 36 -18.1643 2.00000 37 -18.1014 2.00000 38 -17.9543 2.00000 39 -17.9288 2.00000 40 -17.7454 2.00000 41 -17.2819 2.00000 42 -17.1278 2.00000 43 -17.1116 2.00000 44 -16.9771 2.00000 45 -16.9011 2.00000 46 -16.8389 2.00000 47 -16.7628 2.00000 48 -16.6873 2.00000 49 -16.5923 2.00000 50 -16.4193 2.00000 51 -16.0222 2.00000 52 -15.9530 2.00000 53 -15.8581 2.00000 54 -15.7500 2.00000 55 -15.6203 2.00000 56 -15.3519 2.00000 57 -15.2740 2.00000 58 -15.2513 2.00000 59 -15.0660 2.00000 60 -14.9984 2.00000 61 -14.9749 2.00000 62 -14.7803 2.00000 63 -14.7527 2.00000 64 -14.7200 2.00000 65 -14.4192 2.00000 66 -14.3409 2.00000 67 -14.2875 2.00000 68 -14.2121 2.00000 69 -14.1960 2.00000 70 -14.1735 2.00000 71 -14.0832 2.00000 72 -14.0219 2.00000 73 -13.9829 2.00000 74 -13.9666 2.00000 75 -13.9292 2.00000 76 -13.8711 2.00000 77 -13.7183 2.00000 78 -13.6633 2.00000 79 -13.4986 2.00000 80 -13.3951 2.00000 81 -13.0392 2.00000 82 -12.9198 2.00000 83 -12.8877 2.00000 84 -12.7840 2.00000 85 -12.6610 2.00000 86 -12.5617 2.00000 87 -12.5455 2.00000 88 -12.5086 2.00000 89 -12.4464 2.00000 90 -12.2879 2.00000 91 -12.1701 2.00000 92 -11.9984 2.00000 93 -11.9621 2.00000 94 -11.7396 2.00000 95 -11.6951 2.00000 96 -11.6165 2.00000 97 -11.4627 2.00000 98 -11.4487 2.00000 99 -11.3288 2.00000 100 -11.2036 2.00000 101 -11.1579 2.00000 102 -11.0740 2.00000 103 -11.0424 2.00000 104 -10.9899 2.00000 105 -10.9693 2.00000 106 -10.8916 2.00000 107 -10.8314 2.00000 108 -10.6878 2.00000 109 -10.6505 2.00000 110 -10.5752 2.00000 111 -10.5493 2.00000 112 -10.5270 2.00000 113 -10.4233 2.00000 114 -10.3761 2.00000 115 -10.3333 2.00000 116 -10.2739 2.00000 117 -10.2649 2.00000 118 -10.2034 2.00000 119 -10.1886 2.00000 120 -10.1009 2.00000 121 -10.0627 2.00000 122 -10.0048 2.00000 123 -9.9246 2.00000 124 -9.8050 2.00000 125 -9.7119 2.00000 126 -9.5737 2.00000 127 -9.4761 2.00000 128 -9.4177 2.00000 129 -9.3358 2.00000 130 -9.2235 2.00000 131 -9.1716 2.00000 132 -9.1150 2.00000 133 -9.0929 2.00000 134 -9.0412 2.00000 135 -8.9502 2.00000 136 -8.8649 2.00000 137 -8.8175 2.00000 138 -8.8027 2.00000 139 -8.7922 2.00000 140 -8.7091 2.00000 141 -8.6953 2.00000 142 -8.4670 2.00000 143 -8.4028 2.00000 144 -8.3474 2.00000 145 -8.2831 2.00000 146 -8.1403 2.00000 147 -8.1032 2.00000 148 -8.0797 2.00000 149 -8.0119 2.00000 150 -7.8997 2.00000 151 -7.8592 2.00000 152 -7.8382 2.00000 153 -7.7935 2.00000 154 -7.7774 2.00000 155 -7.7022 2.00000 156 -7.6624 2.00000 157 -7.6187 2.00000 158 -7.5715 2.00000 159 -7.5229 2.00000 160 -7.4197 2.00000 161 -7.3902 2.00000 162 -7.3424 2.00000 163 -7.2968 2.00000 164 -7.2174 2.00000 165 -7.1955 2.00000 166 -7.1611 2.00000 167 -7.1370 2.00000 168 -7.1239 2.00000 169 -7.1134 2.00000 170 -7.0973 2.00000 171 -7.0547 2.00000 172 -7.0316 2.00000 173 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10.99646 -0.000856 0.002559 -0.024894 1.24601 11.85094 0.11699 0.013440 -0.000334 0.010978 1.81148 12.53534 2.43333 -0.005988 0.001663 0.021198 11.07403 13.06543 3.26073 0.006381 -0.001177 0.010684 10.51749 12.28049 0.98830 0.010846 0.005418 0.017699 1.47506 1.83398 7.64600 -0.003301 -0.008160 -0.004721 10.92673 12.22479 7.74512 -0.000828 0.003191 0.002149 9.80673 1.11575 12.00493 -0.003165 -0.010731 -0.020450 9.16334 1.88937 0.70855 -0.002146 -0.004349 -0.015090 13.28526 2.67703 1.64022 0.006421 -0.003735 -0.004732 0.48704 1.85786 12.95188 0.000338 -0.002270 -0.013473 8.96753 4.06857 1.20213 -0.013677 0.008535 -0.034615 7.05502 5.24659 2.24745 -0.014892 0.015397 -0.008180 8.50053 4.13830 6.14038 0.007188 -0.001571 0.031625 10.39771 2.90321 5.08699 0.013716 -0.008252 0.000724 7.26537 9.10259 7.25602 -0.007412 -0.006312 -0.003692 3.14805 6.15433 7.20316 0.001190 0.000975 -0.002208 1.12479 10.14379 9.33542 -0.006125 -0.010346 -0.004124 13.43171 12.13603 9.98536 -0.003752 -0.004600 -0.005086 3.59009 0.32398 11.59482 0.006425 0.003230 0.000296 4.75969 11.67866 11.08637 0.000112 -0.004706 -0.005181 13.23025 3.36746 11.26099 -0.005077 0.007822 0.020055 11.50989 3.42871 9.46733 0.007793 0.003144 -0.001128 1.17947 5.00495 6.96467 -0.006910 -0.002026 0.000598 2.91253 4.40349 8.62339 0.016868 0.004224 -0.016730 11.82471 7.28458 3.74981 0.001010 -0.005671 -0.011389 9.73933 8.42868 8.24535 -0.006923 -0.004982 0.015487 7.80347 10.64528 2.46559 -0.004068 -0.006834 0.003826 6.37837 12.53947 1.74396 -0.001637 -0.007753 -0.014052 7.85143 1.43211 5.02374 0.000424 0.010985 0.002063 9.28737 13.00041 5.75212 0.007260 0.006560 0.028051 4.00647 2.70453 3.04180 0.004720 0.002901 0.025617 2.83329 3.45102 0.96633 0.007486 0.002276 0.012077 5.88183 1.54182 12.12305 0.000505 -0.001768 -0.001033 7.07305 0.86236 0.62712 -0.014395 0.005233 0.003543 11.28467 6.63068 10.39732 0.001582 -0.007032 -0.005225 3.75901 2.87514 12.27186 -0.004673 -0.001474 -0.006158 ----------------------------------------------------------------------------------- total drift: -0.031614 -0.043407 0.047159 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6107758827 eV energy without entropy= -1428.6612053017 energy(sigma->0) = -1428.62758569 d Force = 0.2206909E-03[ 0.416E-04, 0.400E-03] d Energy = 0.2275037E-03-0.681E-05 d Force = 0.2402615E+00[ 0.239E+00, 0.241E+00] d Ewald = 0.2402613E+00 0.197E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 1) --------------------------------------- eigenvalue-minimisations : 900 total energy-change (2. order) :-0.6503241E-03 (-0.1531795E-01) number of electron 692.0000036 magnetization augmentation part 29.4966193 magnetization free energy = -0.142861143509E+04 energy without entropy= -0.142866192254E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 2) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) :-0.2529061E-03 (-0.3317342E-03) number of electron 692.0000036 magnetization augmentation part 29.4959224 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9923 0.9923 free energy = -0.142861168799E+04 energy without entropy= -0.142866215548E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 3) --------------------------------------- eigenvalue-minimisations : 1052 total energy-change (2. order) : 0.1451152E-04 (-0.1042927E-04) number of electron 692.0000036 magnetization augmentation part 29.4960435 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4349 1.0157 1.8542 free energy = -0.142861167348E+04 energy without entropy= -0.142866213146E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 4) --------------------------------------- eigenvalue-minimisations : 908 total energy-change (2. order) : 0.1151064E-05 (-0.3994775E-05) number of electron 692.0000036 magnetization augmentation part 29.4960435 magnetization free energy = -0.142861167233E+04 energy without entropy= -0.142866220059E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1558 2 -55.2401 3 -55.2597 4 -57.1757 5 -55.1035 6 -55.3077 7 -55.3227 8 -55.2061 9 -57.2453 10 -57.2673 11 -55.3597 12 -54.4402 13 -54.3211 14 -55.8698 15 -54.3715 16 -54.4901 17 -55.6877 18 -54.2636 19 -54.3664 20 -55.4126 21 -54.4189 22 -54.2572 23 -57.4329 24 -55.5445 25 -55.5411 26 -57.4762 27 -55.4435 28 -55.5505 29 -55.5158 30 -55.3636 31 -57.4106 32 -57.4612 33 -55.3396 34 -54.1409 35 -54.0926 36 -55.4554 37 -53.9046 38 -54.1622 39 -55.5943 40 -54.1617 41 -54.3347 42 -55.2902 43 -54.2879 44 -54.1456 45 -57.3259 46 -55.3523 47 -55.4333 48 -57.3202 49 -55.2981 50 -55.5027 51 -55.2754 52 -55.2173 53 -56.9617 54 -57.5131 55 -55.4012 56 -54.2287 57 -54.3122 58 -55.7186 59 -54.1968 60 -54.2968 61 -55.9984 62 -54.3968 63 -54.5757 64 -55.4238 65 -54.6803 66 -54.5285 67 -57.2346 68 -55.4062 69 -55.4065 70 -57.2951 71 -55.2459 72 -55.3504 73 -55.3957 74 -55.3263 75 -57.3337 76 -57.1835 77 -55.3187 78 -54.1775 79 -54.2316 80 -55.7581 81 -54.1468 82 -54.2008 83 -56.4583 84 -55.0417 85 -55.0403 86 -56.0530 87 -55.1931 88 -54.6303 89 -57.8742 90 -55.6095 91 -55.6178 92 -57.7326 93 -55.4235 94 -55.4528 95 -55.4347 96 -55.4102 97 -57.3640 98 -57.3102 99 -55.4688 100 -54.5617 101 -54.4504 102 -55.8861 103 -54.3348 104 -54.5364 105 -55.4962 106 -53.8197 107 -53.8796 108 -53.6879 109 -54.0099 110 -54.0796 111 -70.2806 112 -70.6230 113 -70.9123 114 -70.8763 115 -70.7005 116 -70.5683 117 -70.6046 118 -70.6999 119 -71.1923 120 -70.8093 121 -77.2552 122 -75.8472 123 -75.8198 124 -75.9453 125 -76.0016 126 -76.8815 127 -76.1037 128 -76.1959 129 -76.1510 130 -76.1639 131 -77.3050 132 -76.0981 133 -75.9510 134 -75.5371 135 -75.7600 136 -77.1953 137 -75.8622 138 -76.0289 139 -76.0177 140 -75.8873 141 -77.1628 142 -76.6927 143 -76.4572 144 -76.0780 145 -76.0007 146 -37.9572 147 -38.1118 148 -37.6185 149 -37.6326 150 -37.7519 151 -37.7604 152 -37.4832 153 -37.5143 154 -37.7544 155 -37.6542 156 -38.4146 157 -38.2215 158 -37.2989 159 -37.4284 160 -36.9738 161 -37.2976 162 -37.3471 163 -37.4302 164 -37.5828 165 -37.4541 166 -38.2882 167 -38.1215 168 -37.2605 169 -37.7286 170 -37.4216 171 -37.4411 172 -37.6305 173 -37.7336 174 -38.0430 175 -37.8780 176 -38.1835 177 -38.2700 178 -37.2724 179 -37.6836 180 -37.3826 181 -37.2088 182 -37.8792 183 -38.1157 184 -38.1905 185 -37.7535 186 -38.3359 187 -38.3720 188 -37.7169 189 -37.7613 190 -37.6146 191 -37.8293 192 -36.9140 193 -37.0667 194 -37.3536 195 -37.6008 196 -39.8608 197 -36.8404 E-fermi : -0.4172 XC(G=0): -7.3490 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9840 2.00000 2 -22.6634 2.00000 3 -22.6377 2.00000 4 -22.6229 2.00000 5 -22.5911 2.00000 6 -22.5788 2.00000 7 -22.5764 2.00000 8 -22.5359 2.00000 9 -22.4675 2.00000 10 -22.4399 2.00000 11 -22.4003 2.00000 12 -22.3924 2.00000 13 -22.3500 2.00000 14 -22.2858 2.00000 15 -22.2284 2.00000 16 -22.1045 2.00000 17 -22.0908 2.00000 18 -21.9844 2.00000 19 -21.9352 2.00000 20 -21.8928 2.00000 21 -21.8824 2.00000 22 -21.8661 2.00000 23 -21.7941 2.00000 24 -21.7439 2.00000 25 -21.4878 2.00000 26 -20.2713 2.00000 27 -19.9444 2.00000 28 -19.8833 2.00000 29 -19.8742 2.00000 30 -19.7497 2.00000 31 -19.7221 2.00000 32 -19.7078 2.00000 33 -19.6882 2.00000 34 -19.6439 2.00000 35 -19.3844 2.00000 36 -18.1630 2.00000 37 -18.1010 2.00000 38 -17.9555 2.00000 39 -17.9289 2.00000 40 -17.7448 2.00000 41 -17.2828 2.00000 42 -17.1279 2.00000 43 -17.1115 2.00000 44 -16.9781 2.00000 45 -16.9011 2.00000 46 -16.8390 2.00000 47 -16.7631 2.00000 48 -16.6875 2.00000 49 -16.5919 2.00000 50 -16.4197 2.00000 51 -16.0218 2.00000 52 -15.9527 2.00000 53 -15.8581 2.00000 54 -15.7506 2.00000 55 -15.6197 2.00000 56 -15.3529 2.00000 57 -15.2743 2.00000 58 -15.2512 2.00000 59 -15.0661 2.00000 60 -14.9980 2.00000 61 -14.9762 2.00000 62 -14.7811 2.00000 63 -14.7530 2.00000 64 -14.7200 2.00000 65 -14.4190 2.00000 66 -14.3412 2.00000 67 -14.2871 2.00000 68 -14.2124 2.00000 69 -14.1960 2.00000 70 -14.1738 2.00000 71 -14.0830 2.00000 72 -14.0236 2.00000 73 -13.9840 2.00000 74 -13.9675 2.00000 75 -13.9288 2.00000 76 -13.8706 2.00000 77 -13.7181 2.00000 78 -13.6641 2.00000 79 -13.4980 2.00000 80 -13.3949 2.00000 81 -13.0397 2.00000 82 -12.9199 2.00000 83 -12.8870 2.00000 84 -12.7832 2.00000 85 -12.6606 2.00000 86 -12.5609 2.00000 87 -12.5451 2.00000 88 -12.5087 2.00000 89 -12.4462 2.00000 90 -12.2879 2.00000 91 -12.1700 2.00000 92 -11.9984 2.00000 93 -11.9618 2.00000 94 -11.7393 2.00000 95 -11.6956 2.00000 96 -11.6167 2.00000 97 -11.4629 2.00000 98 -11.4489 2.00000 99 -11.3298 2.00000 100 -11.2032 2.00000 101 -11.1574 2.00000 102 -11.0741 2.00000 103 -11.0424 2.00000 104 -10.9901 2.00000 105 -10.9689 2.00000 106 -10.8917 2.00000 107 -10.8313 2.00000 108 -10.6882 2.00000 109 -10.6503 2.00000 110 -10.5745 2.00000 111 -10.5489 2.00000 112 -10.5266 2.00000 113 -10.4231 2.00000 114 -10.3772 2.00000 115 -10.3333 2.00000 116 -10.2731 2.00000 117 -10.2650 2.00000 118 -10.2036 2.00000 119 -10.1879 2.00000 120 -10.1011 2.00000 121 -10.0624 2.00000 122 -10.0053 2.00000 123 -9.9246 2.00000 124 -9.8050 2.00000 125 -9.7125 2.00000 126 -9.5735 2.00000 127 -9.4758 2.00000 128 -9.4174 2.00000 129 -9.3352 2.00000 130 -9.2232 2.00000 131 -9.1717 2.00000 132 -9.1154 2.00000 133 -9.0937 2.00000 134 -9.0414 2.00000 135 -8.9497 2.00000 136 -8.8646 2.00000 137 -8.8170 2.00000 138 -8.8023 2.00000 139 -8.7923 2.00000 140 -8.7088 2.00000 141 -8.6948 2.00000 142 -8.4664 2.00000 143 -8.4023 2.00000 144 -8.3470 2.00000 145 -8.2827 2.00000 146 -8.1401 2.00000 147 -8.1031 2.00000 148 -8.0796 2.00000 149 -8.0120 2.00000 150 -7.9000 2.00000 151 -7.8590 2.00000 152 -7.8383 2.00000 153 -7.7934 2.00000 154 -7.7774 2.00000 155 -7.7025 2.00000 156 -7.6623 2.00000 157 -7.6185 2.00000 158 -7.5709 2.00000 159 -7.5232 2.00000 160 -7.4196 2.00000 161 -7.3907 2.00000 162 -7.3426 2.00000 163 -7.2970 2.00000 164 -7.2175 2.00000 165 -7.1952 2.00000 166 -7.1608 2.00000 167 -7.1375 2.00000 168 -7.1236 2.00000 169 -7.1136 2.00000 170 -7.0974 2.00000 171 -7.0546 2.00000 172 -7.0319 2.00000 173 -7.0193 2.00000 174 -6.9949 2.00000 175 -6.9630 2.00000 176 -6.9375 2.00000 177 -6.9076 2.00000 178 -6.8845 2.00000 179 -6.8522 2.00000 180 -6.8183 2.00000 181 -6.8117 2.00000 182 -6.7933 2.00000 183 -6.7459 2.00000 184 -6.7375 2.00000 185 -6.6914 2.00000 186 -6.6874 2.00000 187 -6.6595 2.00000 188 -6.6389 2.00000 189 -6.5903 2.00000 190 -6.5706 2.00000 191 -6.5243 2.00000 192 -6.4790 2.00000 193 -6.4607 2.00000 194 -6.4425 2.00000 195 -6.3996 2.00000 196 -6.3825 2.00000 197 -6.3779 2.00000 198 -6.3549 2.00000 199 -6.3360 2.00000 200 -6.2944 2.00000 201 -6.2667 2.00000 202 -6.2263 2.00000 203 -6.1962 2.00000 204 -6.1813 2.00000 205 -6.1470 2.00000 206 -6.1259 2.00000 207 -6.1035 2.00000 208 -6.0957 2.00000 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259 -4.8151 2.00000 260 -4.7799 2.00000 261 -4.7665 2.00000 262 -4.7405 2.00000 263 -4.6931 2.00000 264 -4.6400 2.00000 265 -4.6315 2.00000 266 -4.5633 2.00000 267 -4.4886 2.00000 268 -4.3969 2.00000 269 -4.3514 2.00000 270 -4.3181 2.00000 271 -4.2928 2.00000 272 -4.1475 2.00000 273 -4.1400 2.00000 274 -4.1116 2.00000 275 -4.0815 2.00000 276 -3.9884 2.00000 277 -3.9865 2.00000 278 -3.8629 2.00000 279 -3.8101 2.00000 280 -3.7246 2.00000 281 -3.6059 2.00000 282 -3.5609 2.00000 283 -3.4527 2.00000 284 -3.4448 2.00000 285 -3.4340 2.00000 286 -3.4117 2.00000 287 -3.2827 2.00000 288 -3.1360 2.00000 289 -3.0604 2.00000 290 -2.9889 2.00000 291 -2.9345 2.00000 292 -2.9045 2.00000 293 -2.8726 2.00000 294 -2.8683 2.00000 295 -2.8482 2.00000 296 -2.8112 2.00000 297 -2.7831 2.00000 298 -2.7568 2.00000 299 -2.7424 2.00000 300 -2.6828 2.00000 301 -2.6321 2.00000 302 -2.6269 2.00000 303 -2.6012 2.00000 304 -2.5602 2.00000 305 -2.5156 2.00000 306 -2.4955 2.00000 307 -2.4773 2.00000 308 -2.3931 2.00000 309 -2.3812 2.00000 310 -2.3750 2.00000 311 -2.3588 2.00000 312 -2.3231 2.00000 313 -2.3033 2.00000 314 -2.2929 2.00000 315 -2.2375 2.00000 316 -2.2219 2.00000 317 -2.1897 2.00000 318 -2.0774 2.00000 319 -1.9892 2.00000 320 -1.9405 2.00000 321 -1.8985 2.00000 322 -1.8613 2.00000 323 -1.8518 2.00000 324 -1.8194 2.00000 325 -1.8078 2.00000 326 -1.7920 2.00000 327 -1.7754 2.00000 328 -1.7455 2.00000 329 -1.6906 2.00000 330 -1.6485 2.00000 331 -1.6414 2.00000 332 -1.5665 2.00000 333 -1.5579 2.00000 334 -1.5140 2.00000 335 -1.5084 2.00000 336 -1.4722 2.00000 337 -1.4607 2.00000 338 -1.4178 2.00000 339 -1.3968 2.00000 340 -1.3189 2.00000 341 -1.2201 2.00000 342 -0.8949 2.00375 343 -0.7264 2.05113 344 -0.6596 2.07087 345 -0.5726 1.96802 346 -0.5534 1.90624 347 0.4862 -0.00000 348 0.5883 -0.00000 349 0.7881 -0.00000 350 0.8469 -0.00000 351 1.0265 -0.00000 352 1.1485 -0.00000 353 1.6033 -0.00000 354 1.6186 -0.00000 355 1.7688 -0.00000 356 1.7911 -0.00000 357 1.8416 -0.00000 358 1.9114 -0.00000 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units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3802.70733 106.17071 -2937.22471 -195.95800 2261.11120 1130.04695 Hartree 6013.37055 9676.36463 6536.85300 -321.09987 1155.71851 216.31372 E(xc) -2772.13238 -2773.97927 -2771.58356 1.00898 5.79920 4.89056 Local -10842.63803-18505.35009-12286.73784 544.20655 -3345.97208 -1266.94448 n-local -1259.53123 -1258.21700 -1257.22547 -8.19019 0.17545 -5.15933 augment 137.11740 139.37527 140.87855 -0.37331 2.28975 0.25501 Kinetic 11609.43102 11701.81125 11656.66943 -17.36972 -82.12884 -74.94539 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -21.2756273 -18.0101129 -22.5562120 2.2244479 -3.0067951 4.4570400 in kB -13.8756267 -11.7459100 -14.7108038 1.4507496 -1.9609841 2.9068108 external PRESSURE = -13.4441135 kB Pullay stress = 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-.768E-03 -.398E+02 0.358E+02 0.209E+02 0.447E+02 -.387E+02 -.214E+02 -.494E+01 0.292E+01 0.479E+00 0.135E-02 -.511E-03 -.155E-02 0.562E+02 0.265E+01 0.321E+02 -.618E+02 -.449E+01 -.365E+02 0.557E+01 0.184E+01 0.435E+01 -.329E-04 0.129E-03 0.119E-03 0.972E+01 -.182E+02 0.177E+02 -.126E+02 0.201E+02 -.225E+02 0.290E+01 -.183E+01 0.485E+01 -.101E-02 0.432E-03 -.126E-02 ----------------------------------------------------------------------------------------------- 0.902E+01 0.478E+01 0.602E+02 0.118E-11 -.878E-12 0.746E-13 -.904E+01 -.482E+01 -.602E+02 -.156E-01 -.644E-02 0.208E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.60302 5.98974 11.92918 0.012743 0.008547 0.002655 0.29798 6.68820 12.53047 0.005073 0.002540 0.004864 0.38771 7.96248 11.95186 0.013184 0.008674 0.009794 12.78043 8.07801 10.91759 0.009601 -0.004556 0.008719 1.31137 8.90524 12.39121 -0.006677 0.002158 -0.005432 2.12021 8.49096 13.44352 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0.96687 0.011446 -0.001278 0.008727 5.88211 1.54165 12.12309 -0.003926 -0.000108 0.004044 7.07328 0.86208 0.62712 -0.014324 0.004915 0.004818 11.28553 6.63041 10.39753 -0.004491 -0.007965 -0.009177 3.75849 2.87511 12.27202 0.004785 -0.006692 0.006151 ----------------------------------------------------------------------------------- total drift: -0.030175 -0.045519 0.059033 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6116723292 eV energy without entropy= -1428.6622005884 energy(sigma->0) = -1428.62851508 d Force = 0.8683292E-03[ 0.512E-03, 0.122E-02] d Energy = 0.8964465E-03-0.281E-04 d Force =-0.3014578E+00[-0.302E+00,-0.301E+00] d Ewald =-0.3014587E+00 0.921E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000896 1 .order -0.000868 -0.001225 -0.000512 (g-gl).g = 0.332E-02 g.g = 0.338E-02 gl.gl = 0.384E-02 g(Force) = 0.338E-02 g(Stress)= 0.000E+00 ortho = 0.173E-03 gamma = 0.86570 trial = 0.34667 opt step = 0.59535 (harmonic = 0.59535) maximal distance =0.00252902 next E = -1428.611828 (d E = -0.00105) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.9865558E-04 (-0.7929842E-02) number of electron 692.0000037 magnetization augmentation part 29.4962476 magnetization free energy = -0.142861177214E+04 energy without entropy= -0.142866227064E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 2) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) :-0.1356273E-03 (-0.1761085E-03) number of electron 692.0000037 magnetization augmentation part 29.4956289 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9576 0.9576 free energy = -0.142861190776E+04 energy without entropy= -0.142866244216E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 3) --------------------------------------- eigenvalue-minimisations : 983 total energy-change (2. order) : 0.7500530E-05 (-0.5249149E-05) number of electron 692.0000037 magnetization augmentation part 29.4956289 magnetization free energy = -0.142861190026E+04 energy without entropy= -0.142866240542E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1561 2 -55.2399 3 -55.2590 4 -57.1756 5 -55.1034 6 -55.3073 7 -55.3223 8 -55.2064 9 -57.2453 10 -57.2664 11 -55.3590 12 -54.4401 13 -54.3210 14 -55.8699 15 -54.3714 16 -54.4900 17 -55.6879 18 -54.2634 19 -54.3665 20 -55.4124 21 -54.4186 22 -54.2568 23 -57.4323 24 -55.5443 25 -55.5407 26 -57.4765 27 -55.4434 28 -55.5502 29 -55.5155 30 -55.3637 31 -57.4102 32 -57.4606 33 -55.3399 34 -54.1411 35 -54.0928 36 -55.4561 37 -53.9048 38 -54.1623 39 -55.5955 40 -54.1621 41 -54.3353 42 -55.2907 43 -54.2888 44 -54.1463 45 -57.3251 46 -55.3535 47 -55.4345 48 -57.3197 49 -55.2993 50 -55.5037 51 -55.2767 52 -55.2189 53 -56.9616 54 -57.5132 55 -55.4019 56 -54.2296 57 -54.3127 58 -55.7192 59 -54.1969 60 -54.2972 61 -55.9985 62 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0.000479 -0.001660 -0.006649 3.06192 12.99329 11.07647 -0.005090 0.005285 -0.004460 3.72033 11.79653 10.79118 0.003611 -0.015840 -0.010486 1.49333 3.64689 10.09993 0.039708 0.012814 0.045529 0.09317 3.06999 10.25049 -0.018178 -0.018777 0.035278 12.56657 3.59575 9.26233 0.006174 0.002861 -0.001856 12.96546 4.30774 8.18253 0.004089 0.011514 -0.024843 0.90495 4.53017 7.90660 -0.014183 0.003425 -0.023163 1.85998 4.18835 8.80104 0.021776 -0.001609 -0.007456 11.08027 5.87519 7.96613 0.010422 0.003973 -0.006302 10.87196 6.99765 7.04622 -0.000556 0.016704 -0.019092 11.51675 6.70927 5.83372 -0.010984 0.004022 0.032307 12.30558 5.46495 6.02405 -0.033463 0.016976 0.051697 11.39080 7.53386 4.71832 -0.004532 0.015805 -0.017973 10.63218 8.68157 4.92993 -0.001565 -0.009859 0.028461 10.10958 9.01638 6.18174 0.003977 0.003535 -0.026765 10.18838 8.18131 7.28395 0.001632 0.000068 0.012422 9.33296 10.26554 6.05547 0.009003 -0.012896 -0.006046 10.10026 9.66414 3.94901 0.000308 0.004786 -0.018062 8.61419 11.69410 4.16891 -0.001554 -0.001634 -0.006842 7.82349 11.58206 3.02093 -0.012982 0.019471 -0.006725 7.03139 12.65421 2.60713 -0.000662 -0.006291 -0.001048 7.03157 0.37180 3.35285 0.003614 -0.029632 -0.015506 7.86643 0.49643 4.46903 -0.010058 0.008842 -0.007871 8.65774 12.90573 4.87089 0.001585 0.010191 0.003139 5.58420 1.72776 1.95003 0.014291 -0.007330 0.005676 4.39535 2.45628 2.05438 0.012869 -0.000893 0.011582 3.75313 2.86844 0.88987 -0.003981 0.000897 -0.004277 4.27806 2.54921 13.17198 0.003659 -0.007209 -0.009557 5.46304 1.81669 13.09162 -0.000750 -0.005774 -0.010828 6.13595 1.41139 0.70612 -0.021722 0.016536 -0.010634 12.06703 6.88250 11.01140 -0.000200 -0.006742 0.002105 3.38508 8.49615 1.84951 0.016329 0.013139 0.008131 6.18763 2.14878 8.88054 -0.003572 0.002435 0.003206 8.40147 7.44188 12.42047 -0.000571 -0.006194 -0.006901 13.38320 13.01857 4.42180 0.005460 0.007342 -0.006308 12.28220 1.05630 10.95093 0.001190 -0.001549 0.006542 6.71863 5.63354 4.92297 0.000677 -0.007765 0.001684 3.76898 9.66536 9.52203 -0.009695 0.000954 -0.002627 12.04827 5.03789 7.37379 0.014961 -0.014370 0.002421 9.30870 10.57660 4.69149 0.003887 -0.005859 -0.009209 3.78564 11.09743 6.74091 -0.002799 -0.002977 -0.000855 12.17618 4.86827 12.17298 0.007519 -0.008014 0.005803 12.53896 8.98300 10.13229 -0.005560 0.018537 -0.015779 3.09254 6.24287 2.44772 -0.002801 -0.003672 0.024968 3.32487 10.49292 0.61150 -0.010337 -0.007424 0.000225 12.25510 11.48084 12.71781 -0.001503 -0.004243 0.008036 7.76169 1.04507 10.23410 -0.016700 0.020286 0.001109 4.80296 3.82953 8.02200 -0.000916 -0.007968 -0.007576 9.75369 5.74072 13.34291 -0.002752 0.005200 -0.000657 6.48720 8.42168 11.45568 0.011944 -0.014366 -0.006639 10.93348 2.76561 2.61794 -0.010345 0.003908 -0.023121 11.94442 11.28729 5.07867 -0.000272 0.024529 0.013346 1.50340 1.27207 4.60928 -0.013241 -0.013996 0.017435 10.35139 13.31354 10.35956 0.003823 -0.000931 -0.010488 2.25777 3.71924 11.07014 -0.041410 -0.019244 -0.057098 1.23331 1.01248 10.88711 0.001383 0.000864 -0.003948 4.70738 4.43103 5.14692 0.031999 0.045086 0.013572 8.17847 7.44730 4.90318 -0.003506 0.001072 -0.000865 2.02999 8.09627 9.19848 0.000986 -0.001580 -0.000795 5.93944 10.59536 9.43024 -0.004924 -0.001850 -0.009896 6.20486 1.44344 3.15416 -0.003163 0.006262 -0.000742 10.52910 5.67364 9.04693 0.010132 0.002091 0.006438 13.05624 4.89992 5.24899 0.005003 -0.008748 -0.005980 8.77789 10.88589 6.95942 0.010951 -0.016103 -0.017040 10.24475 9.68116 2.74096 -0.011378 0.005712 0.040758 1.35577 9.91275 11.98266 -0.000279 -0.004050 -0.002111 1.03891 5.26801 0.46681 0.007830 -0.002569 0.014052 5.22666 10.36563 2.43103 -0.015443 -0.005388 0.000625 5.38775 11.62242 4.56456 0.005828 -0.000720 -0.002819 2.22069 9.20716 6.20989 -0.007113 0.003109 0.018185 2.07025 7.93752 4.08004 0.000985 0.012843 -0.000289 6.49893 11.57020 6.73496 -0.000513 0.008746 -0.002113 7.52034 0.08761 7.74805 0.001776 -0.001802 0.009162 3.60880 1.72205 8.53914 -0.000398 0.003245 0.011096 2.58180 13.15066 7.53255 0.003255 0.000566 -0.003179 5.37466 6.19648 9.73961 -0.000702 0.000096 -0.011640 8.93299 3.29714 11.91448 -0.000595 0.000023 0.005873 10.28465 7.69609 0.77602 -0.000058 -0.013354 0.010447 12.02773 9.43359 0.84919 0.002731 -0.000471 0.021357 10.15113 11.48266 11.10145 0.004377 0.007298 -0.003730 8.41257 9.73719 10.99535 -0.000672 -0.000575 -0.021666 1.24671 11.85156 0.11952 0.010822 -0.004325 0.007541 1.81218 12.53537 2.43467 -0.027522 0.001460 0.018571 11.07309 13.06554 3.26179 0.011514 -0.003388 0.006442 10.51773 12.28124 0.99006 -0.009572 -0.001056 0.004877 1.47526 1.83361 7.64562 0.009543 0.002150 -0.003945 10.92630 12.22470 7.74511 -0.019180 -0.010446 0.004041 9.80590 1.11495 12.00410 0.009291 -0.003779 -0.011172 9.16322 1.88874 0.70659 -0.000267 -0.002022 -0.010988 13.28551 2.67611 1.63839 0.011081 -0.000085 0.001356 0.48756 1.85782 12.95118 -0.014828 -0.003157 -0.015198 8.96621 4.06932 1.20088 -0.009642 0.004443 -0.026120 7.05379 5.24777 2.24756 -0.005735 0.008249 -0.003036 8.50138 4.13790 6.14051 0.005491 0.000137 0.021113 10.39851 2.90287 5.08575 0.008878 -0.005534 -0.003204 7.26514 9.10238 7.25570 0.011600 0.009708 -0.001804 3.14759 6.15409 7.20299 -0.002406 -0.001089 -0.001689 1.12440 10.14304 9.33519 -0.000306 0.000930 0.001184 13.43155 12.13564 9.98484 -0.002831 -0.001752 -0.003854 3.59015 0.32344 11.59435 0.007631 0.003968 0.000193 4.75960 11.67806 11.08586 -0.001413 -0.004477 -0.005959 13.23008 3.36798 11.26052 0.010338 -0.002073 -0.011755 11.50940 3.42905 9.46723 0.018120 0.001742 -0.001529 1.17960 5.00492 6.96390 -0.005861 -0.003656 0.006373 2.91275 4.40345 8.62274 0.002065 -0.001354 -0.010310 11.82486 7.28342 3.74985 -0.001904 -0.002831 -0.004413 9.73861 8.42925 8.24569 -0.002185 -0.006044 0.004951 7.80340 10.64437 2.46619 -0.003746 -0.002820 0.004073 6.37851 12.53880 1.74310 0.005315 -0.000299 -0.001014 7.85088 1.43304 5.02305 0.005409 -0.005613 -0.002108 9.28669 13.00102 5.75277 0.009992 0.000985 0.027237 4.00676 2.70494 3.04264 0.005040 0.001892 0.016878 2.83365 3.45157 0.96726 0.014330 -0.003942 0.006560 5.88231 1.54154 12.12313 -0.006721 0.000857 0.007376 7.07344 0.86187 0.62712 -0.013527 0.004374 0.005614 11.28615 6.63022 10.39769 -0.008727 -0.008531 -0.011755 3.75811 2.87509 12.27213 0.010796 -0.009938 0.013610 ----------------------------------------------------------------------------------- total drift: -0.035691 -0.040507 0.053219 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6119002626 eV energy without entropy= -1428.6624054210 energy(sigma->0) = -1428.62873532 d Force = 0.2096461E-03[ 0.522E-04, 0.367E-03] d Energy = 0.2279334E-03-0.183E-04 d Force =-0.2173281E+00[-0.218E+00,-0.217E+00] d Ewald =-0.2173274E+00-0.651E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.5683910E-03 (-0.1225864E-01) number of electron 692.0000036 magnetization augmentation part 29.4968172 magnetization free energy = -0.142861247615E+04 energy without entropy= -0.142866305727E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 2) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) :-0.2065642E-03 (-0.2688720E-03) number of electron 692.0000036 magnetization augmentation part 29.4962497 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0068 1.0068 free energy = -0.142861268272E+04 energy without entropy= -0.142866323935E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 3) --------------------------------------- eigenvalue-minimisations : 1047 total energy-change (2. order) : 0.1270129E-04 (-0.8118694E-05) number of electron 692.0000036 magnetization augmentation part 29.4965096 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4774 1.0127 1.9421 free energy = -0.142861267002E+04 energy without entropy= -0.142866322687E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 4) --------------------------------------- eigenvalue-minimisations : 804 total energy-change (2. order) : 0.1528511E-05 (-0.3399795E-05) number of electron 692.0000036 magnetization augmentation part 29.4965096 magnetization free energy = -0.142861266849E+04 energy without entropy= -0.142866327508E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1558 2 -55.2396 3 -55.2586 4 -57.1749 5 -55.1031 6 -55.3074 7 -55.3224 8 -55.2060 9 -57.2454 10 -57.2655 11 -55.3581 12 -54.4392 13 -54.3201 14 -55.8699 15 -54.3709 16 -54.4891 17 -55.6878 18 -54.2632 19 -54.3665 20 -55.4121 21 -54.4187 22 -54.2569 23 -57.4321 24 -55.5437 25 -55.5400 26 -57.4757 27 -55.4428 28 -55.5498 29 -55.5148 30 -55.3631 31 -57.4105 32 -57.4610 33 -55.3397 34 -54.1414 35 -54.0925 36 -55.4558 37 -53.9050 38 -54.1630 39 -55.5956 40 -54.1624 41 -54.3348 42 -55.2901 43 -54.2880 44 -54.1457 45 -57.3246 46 -55.3514 47 -55.4324 48 -57.3188 49 -55.2972 50 -55.5021 51 -55.2749 52 -55.2170 53 -56.9604 54 -57.5123 55 -55.4010 56 -54.2286 57 -54.3120 58 -55.7198 59 -54.1971 60 -54.2969 61 -55.9997 62 -54.3984 63 -54.5780 64 -55.4253 65 -54.6825 66 -54.5305 67 -57.2340 68 -55.4047 69 -55.4045 70 -57.2946 71 -55.2446 72 -55.3489 73 -55.3941 74 -55.3252 75 -57.3322 76 -57.1829 77 -55.3180 78 -54.1772 79 -54.2315 80 -55.7583 81 -54.1468 82 -54.2005 83 -56.4575 84 -55.0408 85 -55.0401 86 -56.0525 87 -55.1933 88 -54.6299 89 -57.8761 90 -55.6100 91 -55.6187 92 -57.7323 93 -55.4244 94 -55.4525 95 -55.4345 96 -55.4109 97 -57.3640 98 -57.3092 99 -55.4702 100 -54.5632 101 -54.4518 102 -55.8861 103 -54.3362 104 -54.5384 105 -55.4952 106 -53.8196 107 -53.8794 108 -53.6873 109 -54.0094 110 -54.0789 111 -70.2817 112 -70.6219 113 -70.9131 114 -70.8764 115 -70.6984 116 -70.5671 117 -70.6052 118 -70.6993 119 -71.1912 120 -70.8106 121 -77.2545 122 -75.8469 123 -75.8181 124 -75.9458 125 -75.9992 126 -76.8813 127 -76.1036 128 -76.1955 129 -76.1508 130 -76.1638 131 -77.3049 132 -76.0984 133 -75.9511 134 -75.5367 135 -75.7620 136 -77.1950 137 -75.8641 138 -76.0289 139 -76.0163 140 -75.8877 141 -77.1593 142 -76.6957 143 -76.4546 144 -76.0790 145 -75.9998 146 -37.9578 147 -38.1135 148 -37.6200 149 -37.6340 150 -37.7529 151 -37.7636 152 -37.4819 153 -37.5126 154 -37.7526 155 -37.6523 156 -38.4149 157 -38.2215 158 -37.2970 159 -37.4256 160 -36.9702 161 -37.2948 162 -37.3472 163 -37.4302 164 -37.5847 165 -37.4589 166 -38.2920 167 -38.1250 168 -37.2598 169 -37.7289 170 -37.4214 171 -37.4416 172 -37.6278 173 -37.7309 174 -38.0398 175 -37.8749 176 -38.1854 177 -38.2708 178 -37.2704 179 -37.6840 180 -37.3821 181 -37.2090 182 -37.8743 183 -38.1171 184 -38.1938 185 -37.7504 186 -38.3352 187 -38.3709 188 -37.7169 189 -37.7600 190 -37.6132 191 -37.8288 192 -36.9118 193 -37.0660 194 -37.3528 195 -37.6003 196 -39.8617 197 -36.8360 E-fermi : -0.4167 XC(G=0): -7.3490 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9843 2.00000 2 -22.6629 2.00000 3 -22.6382 2.00000 4 -22.6237 2.00000 5 -22.5908 2.00000 6 -22.5756 2.00000 7 -22.5744 2.00000 8 -22.5374 2.00000 9 -22.4655 2.00000 10 -22.4405 2.00000 11 -22.4013 2.00000 12 -22.3908 2.00000 13 -22.3494 2.00000 14 -22.2869 2.00000 15 -22.2279 2.00000 16 -22.1046 2.00000 17 -22.0901 2.00000 18 -21.9856 2.00000 19 -21.9359 2.00000 20 -21.8912 2.00000 21 -21.8821 2.00000 22 -21.8685 2.00000 23 -21.7932 2.00000 24 -21.7425 2.00000 25 -21.4928 2.00000 26 -20.2695 2.00000 27 -19.9460 2.00000 28 -19.8831 2.00000 29 -19.8762 2.00000 30 -19.7495 2.00000 31 -19.7214 2.00000 32 -19.7072 2.00000 33 -19.6889 2.00000 34 -19.6444 2.00000 35 -19.3864 2.00000 36 -18.1622 2.00000 37 -18.1002 2.00000 38 -17.9576 2.00000 39 -17.9286 2.00000 40 -17.7455 2.00000 41 -17.2835 2.00000 42 -17.1282 2.00000 43 -17.1113 2.00000 44 -16.9791 2.00000 45 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-0.004461 5.38816 11.62215 4.56414 0.005182 0.001327 -0.000526 2.22060 9.20701 6.20997 -0.007474 0.003914 0.018391 2.07000 7.93792 4.08010 -0.000643 0.009543 -0.003309 6.49932 11.57048 6.73484 -0.001124 0.006594 -0.003182 7.52054 0.08754 7.74858 -0.001715 -0.002325 0.007829 3.60867 1.72193 8.53952 0.002971 0.000981 0.009124 2.58188 13.15068 7.53247 0.006611 0.001001 -0.003822 5.37489 6.19672 9.73932 -0.001241 -0.000269 -0.012170 8.93288 3.29687 11.91466 -0.002032 0.001372 0.004893 10.28440 7.69565 0.77614 0.001190 -0.003030 0.003076 12.02763 9.43353 0.84990 -0.003526 0.001253 0.014228 10.15170 11.48297 11.10134 0.004431 -0.001351 0.004029 8.41296 9.73714 10.99458 0.009662 -0.001425 -0.011292 1.24716 11.85180 0.12076 0.009695 -0.005669 0.006134 1.81218 12.53540 2.43550 -0.024505 0.002346 0.022131 11.07280 13.06555 3.26235 0.008172 -0.001387 0.010865 10.51773 12.28157 0.99092 -0.015969 -0.002933 0.001256 1.47547 1.83346 7.64540 0.011473 0.004436 -0.002687 10.92588 12.22453 7.74515 -0.015028 -0.006974 0.004298 9.80562 1.11453 12.00359 0.009108 -0.003855 -0.013649 9.16316 1.88843 0.70556 -0.004065 -0.001180 -0.007887 13.28576 2.67569 1.63756 0.008586 0.000064 0.000690 0.48762 1.85776 12.95069 -0.013744 -0.004146 -0.018283 8.96550 4.06971 1.20000 -0.008598 0.002307 -0.014159 7.05316 5.24840 2.24758 0.003986 0.000718 0.003475 8.50183 4.13771 6.14082 0.006531 -0.000403 0.004215 10.39898 2.90265 5.08515 -0.000731 0.000905 -0.012452 7.26517 9.10240 7.25553 0.008712 0.008297 -0.001100 3.14735 6.15396 7.20289 -0.002234 -0.000610 -0.001305 1.12422 10.14271 9.33509 -0.000153 0.001436 0.001195 13.43144 12.13544 9.98456 -0.003764 -0.000815 -0.003740 3.59027 0.32323 11.59414 0.006128 0.002105 -0.001462 4.75955 11.67773 11.08555 -0.000716 -0.005081 -0.006124 13.23013 3.36819 11.26017 0.011379 -0.003900 -0.013394 11.50938 3.42923 9.46716 0.017841 0.001504 -0.001950 1.17958 5.00487 6.96363 -0.003377 0.000022 -0.000570 2.91288 4.40341 8.62232 0.001578 -0.002252 -0.009415 11.82491 7.28286 3.74982 -0.003158 -0.000862 -0.003090 9.73825 8.42943 8.24591 -0.000530 -0.005926 0.001592 7.80333 10.64392 2.46651 -0.004209 0.003918 0.005767 6.37864 12.53850 1.74269 0.007448 0.002903 0.003786 7.85070 1.43341 5.02271 0.005741 -0.009846 -0.004125 9.28650 13.00131 5.75339 0.005817 -0.001733 0.018989 4.00696 2.70515 3.04322 0.006518 0.000649 0.009710 2.83399 3.45177 0.96776 0.012004 -0.003426 0.003769 5.88244 1.54142 12.12325 -0.006958 -0.000023 0.004828 7.07346 0.86170 0.62719 -0.016306 0.006146 0.005565 11.28673 6.62991 10.39772 -0.008022 -0.007479 -0.010917 3.75782 2.87495 12.27242 0.014108 -0.011496 0.015805 ----------------------------------------------------------------------------------- total drift: -0.027223 -0.047233 0.058977 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6126684885 eV energy without entropy= -1428.6632750807 energy(sigma->0) = -1428.62953735 d Force = 0.7415080E-03[ 0.496E-03, 0.987E-03] d Energy = 0.7682259E-03-0.267E-04 d Force =-0.1533645E+01[-0.153E+01,-0.153E+01] d Ewald =-0.1533645E+01 0.444E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000768 1 .order -0.000742 -0.000987 -0.000496 (g-gl).g = 0.381E-02 g.g = 0.384E-02 gl.gl = 0.338E-02 g(Force) = 0.384E-02 g(Stress)= 0.000E+00 ortho = 0.210E-03 gamma = 1.12492 trial = 0.24195 opt step = 0.48612 (harmonic = 0.48612) maximal distance =0.00249983 next E = -1428.612892 (d E = -0.00099) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1032445E-03 (-0.1257379E-01) number of electron 692.0000036 magnetization augmentation part 29.4976335 magnetization free energy = -0.142861277326E+04 energy without entropy= -0.142866337335E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 2) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) :-0.2241532E-03 (-0.2843174E-03) number of electron 692.0000036 magnetization augmentation part 29.4969459 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9502 0.9502 free energy = -0.142861299741E+04 energy without entropy= -0.142866363269E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 3) --------------------------------------- eigenvalue-minimisations : 1044 total energy-change (2. order) : 0.1338441E-04 (-0.7880056E-05) number of electron 692.0000036 magnetization augmentation part 29.4972272 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4223 0.9905 1.8541 free energy = -0.142861298403E+04 energy without entropy= -0.142866358455E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 4) --------------------------------------- eigenvalue-minimisations : 868 total energy-change (2. order) : 0.2002103E-05 (-0.3609554E-05) number of electron 692.0000036 magnetization augmentation part 29.4972272 magnetization free energy = -0.142861298203E+04 energy without entropy= -0.142866366287E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1557 2 -55.2400 3 -55.2587 4 -57.1740 5 -55.1033 6 -55.3078 7 -55.3229 8 -55.2065 9 -57.2454 10 -57.2649 11 -55.3576 12 -54.4388 13 -54.3198 14 -55.8701 15 -54.3708 16 -54.4885 17 -55.6879 18 -54.2631 19 -54.3667 20 -55.4119 21 -54.4187 22 -54.2567 23 -57.4321 24 -55.5432 25 -55.5395 26 -57.4752 27 -55.4425 28 -55.5492 29 -55.5141 30 -55.3628 31 -57.4105 32 -57.4612 33 -55.3396 34 -54.1419 35 -54.0923 36 -55.4555 37 -53.9050 38 -54.1635 39 -55.5960 40 -54.1625 41 -54.3344 42 -55.2894 43 -54.2878 44 -54.1455 45 -57.3242 46 -55.3503 47 -55.4312 48 -57.3180 49 -55.2959 50 -55.5011 51 -55.2739 52 -55.2162 53 -56.9592 54 -57.5113 55 -55.4002 56 -54.2281 57 -54.3115 58 -55.7200 59 -54.1970 60 -54.2964 61 -56.0002 62 -54.3992 63 -54.5792 64 -55.4258 65 -54.6836 66 -54.5315 67 -57.2347 68 -55.4031 69 -55.4029 70 -57.2941 71 -55.2435 72 -55.3476 73 -55.3930 74 -55.3241 75 -57.3310 76 -57.1826 77 -55.3173 78 -54.1767 79 -54.2311 80 -55.7580 81 -54.1467 82 -54.2001 83 -56.4577 84 -55.0390 85 -55.0396 86 -56.0521 87 -55.1925 88 -54.6288 89 -57.8773 90 -55.6104 91 -55.6193 92 -57.7307 93 -55.4251 94 -55.4520 95 -55.4344 96 -55.4115 97 -57.3639 98 -57.3090 99 -55.4716 100 -54.5645 101 -54.4532 102 -55.8867 103 -54.3375 104 -54.5399 105 -55.4952 106 -53.8200 107 -53.8794 108 -53.6878 109 -54.0093 110 -54.0789 111 -70.2830 112 -70.6220 113 -70.9134 114 -70.8772 115 -70.6969 116 -70.5661 117 -70.6047 118 -70.6988 119 -71.1923 120 -70.8109 121 -77.2541 122 -75.8461 123 -75.8158 124 -75.9453 125 -75.9979 126 -76.8810 127 -76.1045 128 -76.1948 129 -76.1509 130 -76.1639 131 -77.3047 132 -76.0998 133 -75.9516 134 -75.5360 135 -75.7661 136 -77.1944 137 -75.8682 138 -76.0285 139 -76.0149 140 -75.8884 141 -77.1586 142 -76.6977 143 -76.4499 144 -76.0794 145 -76.0007 146 -37.9583 147 -38.1142 148 -37.6226 149 -37.6340 150 -37.7531 151 -37.7647 152 -37.4824 153 -37.5117 154 -37.7515 155 -37.6513 156 -38.4146 157 -38.2208 158 -37.2943 159 -37.4230 160 -36.9672 161 -37.2916 162 -37.3470 163 -37.4321 164 -37.5872 165 -37.4608 166 -38.2925 167 -38.1238 168 -37.2607 169 -37.7294 170 -37.4202 171 -37.4431 172 -37.6256 173 -37.7283 174 -38.0366 175 -37.8717 176 -38.1838 177 -38.2702 178 -37.2698 179 -37.6839 180 -37.3814 181 -37.2093 182 -37.8727 183 -38.1176 184 -38.1958 185 -37.7490 186 -38.3354 187 -38.3709 188 -37.7165 189 -37.7602 190 -37.6134 191 -37.8275 192 -36.9104 193 -37.0666 194 -37.3537 195 -37.5992 196 -39.8619 197 -36.8353 E-fermi : -0.4166 XC(G=0): -7.3490 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9832 2.00000 2 -22.6623 2.00000 3 -22.6383 2.00000 4 -22.6246 2.00000 5 -22.5914 2.00000 6 -22.5760 2.00000 7 -22.5725 2.00000 8 -22.5402 2.00000 9 -22.4595 2.00000 10 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259 -4.8159 2.00000 260 -4.7801 2.00000 261 -4.7671 2.00000 262 -4.7396 2.00000 263 -4.6938 2.00000 264 -4.6402 2.00000 265 -4.6319 2.00000 266 -4.5636 2.00000 267 -4.4883 2.00000 268 -4.3962 2.00000 269 -4.3515 2.00000 270 -4.3184 2.00000 271 -4.2933 2.00000 272 -4.1479 2.00000 273 -4.1394 2.00000 274 -4.1118 2.00000 275 -4.0820 2.00000 276 -3.9889 2.00000 277 -3.9873 2.00000 278 -3.8643 2.00000 279 -3.8101 2.00000 280 -3.7240 2.00000 281 -3.6059 2.00000 282 -3.5604 2.00000 283 -3.4533 2.00000 284 -3.4449 2.00000 285 -3.4342 2.00000 286 -3.4116 2.00000 287 -3.2819 2.00000 288 -3.1347 2.00000 289 -3.0601 2.00000 290 -2.9885 2.00000 291 -2.9342 2.00000 292 -2.9054 2.00000 293 -2.8720 2.00000 294 -2.8678 2.00000 295 -2.8478 2.00000 296 -2.8104 2.00000 297 -2.7822 2.00000 298 -2.7561 2.00000 299 -2.7409 2.00000 300 -2.6820 2.00000 301 -2.6329 2.00000 302 -2.6274 2.00000 303 -2.6010 2.00000 304 -2.5604 2.00000 305 -2.5151 2.00000 306 -2.4955 2.00000 307 -2.4770 2.00000 308 -2.3936 2.00000 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units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3802.02604 107.03942 -2935.47435 -191.73039 2262.27901 1131.90517 Hartree 6014.78868 9677.12139 6538.04692 -318.54288 1156.60075 216.97780 E(xc) -2772.14428 -2773.98585 -2771.59208 1.01447 5.79861 4.89537 Local -10844.70607-18506.86493-12289.78123 537.67432 -3347.97686 -1269.33847 n-local -1259.47998 -1258.17483 -1257.30149 -8.19559 0.17373 -5.19172 augment 137.12128 139.37222 140.90241 -0.37619 2.28488 0.25578 Kinetic 11609.23460 11701.50160 11657.30940 -17.51858 -82.07143 -74.92532 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -21.3974262 -18.1765919 -22.0760179 2.3251672 -2.9113029 4.5786153 in kB -13.9550620 -11.8544850 -14.3976288 1.5164372 -1.8987056 2.9861003 external PRESSURE = -13.4023920 kB Pullay stress = 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0.009595 -0.002886 0.001167 5.88259 1.54130 12.12337 -0.007094 -0.001111 0.002225 7.07348 0.86153 0.62726 -0.019154 0.007842 0.005523 11.28731 6.62960 10.39776 -0.007248 -0.006403 -0.009932 3.75753 2.87481 12.27270 0.017153 -0.013035 0.017588 ----------------------------------------------------------------------------------- total drift: -0.021294 -0.048035 0.053836 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6129820282 eV energy without entropy= -1428.6636628677 energy(sigma->0) = -1428.62987564 d Force = 0.2723526E-03[ 0.443E-04, 0.500E-03] d Energy = 0.3135397E-03-0.412E-04 d Force =-0.1549412E+01[-0.155E+01,-0.155E+01] d Ewald =-0.1549412E+01-0.123E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.5578959E-03 (-0.1550241E-01) number of electron 692.0000037 magnetization augmentation part 29.4978961 magnetization free energy = -0.142861354193E+04 energy without entropy= -0.142866418765E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 2) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) :-0.2654672E-03 (-0.3382447E-03) number of electron 692.0000037 magnetization augmentation part 29.4969853 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9631 0.9631 free energy = -0.142861380739E+04 energy without entropy= -0.142866445455E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 3) --------------------------------------- eigenvalue-minimisations : 1060 total energy-change (2. order) : 0.1682359E-04 (-0.9971698E-05) number of electron 692.0000037 magnetization augmentation part 29.4975162 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4326 1.0043 1.8608 free energy = -0.142861379057E+04 energy without entropy= -0.142866441895E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 4) --------------------------------------- eigenvalue-minimisations : 932 total energy-change (2. order) : 0.2080604E-05 (-0.4363529E-05) 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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 -3802.31248 107.43837 -2933.68882 -190.77966 2263.11161 1132.07747 Hartree 6015.16688 9677.50357 6539.18992 -317.65103 1156.98548 217.28733 E(xc) -2772.15481 -2773.99324 -2771.59786 1.01545 5.79959 4.89533 Local -10844.88441-18507.61207-12292.66817 535.77955 -3349.10725 -1269.90806 n-local -1259.47733 -1258.18556 -1257.31925 -8.18311 0.17187 -5.19360 augment 137.11957 139.36993 140.90472 -0.37623 2.28449 0.25623 Kinetic 11609.27749 11701.50240 11657.41677 -17.55232 -82.09125 -74.88936 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -21.4507189 -18.1622259 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-0.001477 -0.002852 0.000739 12.89850 1.89300 13.19880 -0.017801 0.005953 0.018729 9.78767 3.38425 3.07256 0.000712 -0.002877 -0.015997 8.83649 4.03197 2.27688 -0.018625 0.014704 -0.022290 7.77078 4.71489 2.87176 -0.009010 0.007990 0.002487 7.64364 4.75672 4.25921 0.004686 -0.006590 0.004067 8.59095 4.09264 5.05275 -0.000711 0.001983 0.004610 9.65090 3.40681 4.46990 0.006281 -0.001981 -0.004419 5.40857 5.37867 5.43635 -0.003365 0.005181 0.004674 5.13444 6.51847 6.38810 0.008102 -0.010247 -0.009922 6.24395 7.37230 6.37813 -0.007713 -0.014093 -0.006790 7.18497 6.88574 5.34542 0.006665 0.007193 0.000993 6.39123 8.45154 7.24710 0.004348 -0.001205 -0.006870 5.32288 8.65900 8.10815 -0.008461 0.000984 -0.001764 4.16819 7.87458 8.06821 0.001453 0.003283 0.002588 4.04223 6.77136 7.22001 0.001105 -0.003523 -0.008396 3.16758 8.49803 8.98223 -0.005289 -0.004985 -0.000343 5.12602 9.75744 9.08565 -0.007431 -0.000419 0.001751 3.06346 10.78739 10.06213 -0.004655 -0.004942 -0.005638 1.69914 10.94249 9.79287 0.000364 -0.003473 -0.006121 1.02970 12.11170 10.14540 0.000440 -0.005486 -0.004651 1.73306 13.19188 10.68570 -0.004127 -0.002931 -0.008498 3.06211 12.99280 11.07530 -0.000821 -0.002695 -0.003643 3.72030 11.79553 10.78992 -0.005437 0.005825 -0.003142 1.49411 3.64672 10.09903 -0.016367 -0.005224 -0.017681 0.09325 3.06958 10.25009 -0.004630 -0.010107 0.008935 12.56689 3.59543 9.26167 0.013702 0.009292 -0.003434 12.96643 4.30773 8.18203 -0.008126 -0.005203 -0.003092 0.90544 4.53014 7.90541 -0.000077 -0.007468 0.002354 1.86068 4.18783 8.79985 0.004045 0.008004 -0.019949 11.08077 5.87565 7.96680 0.011321 0.016903 0.007399 10.87198 6.99864 7.04655 -0.000390 -0.003515 0.009748 11.51664 6.70956 5.83477 0.002875 0.004002 -0.010395 12.30531 5.46467 6.02583 -0.010668 0.005497 0.012749 11.39077 7.53358 4.71798 -0.001022 -0.006453 0.012235 10.63203 8.68097 4.93032 0.001336 0.001958 -0.001025 10.10934 9.01639 6.18106 -0.001068 -0.004721 0.026505 10.18800 8.18216 7.28450 0.000909 0.000879 -0.001876 9.33297 10.26546 6.05453 0.002935 -0.010526 -0.001908 10.10003 9.66419 3.94971 0.007567 -0.011954 -0.002459 8.61335 11.69429 4.16890 0.011668 0.007557 0.003119 7.82291 11.58212 3.02070 0.003713 -0.007917 0.003192 7.03131 12.65395 2.60639 -0.004387 -0.011996 -0.008910 7.03226 0.37073 3.35238 -0.013611 0.019092 -0.010807 7.86659 0.49674 4.46878 -0.004795 -0.006670 -0.005947 8.65769 12.90608 4.87168 0.002768 0.005437 0.003015 5.58471 1.72802 1.95050 0.001061 -0.006115 -0.001795 4.39557 2.45637 2.05551 0.015715 0.000565 0.002657 3.75335 2.86817 0.89028 0.013917 -0.007027 0.013948 4.27816 2.54848 13.17225 -0.005987 -0.001966 0.005330 5.46294 1.81582 13.09153 -0.010926 0.004504 0.000124 6.13546 1.41116 0.70613 -0.001723 0.007826 0.003517 12.06813 6.88199 11.01229 0.000118 -0.002671 -0.001706 3.38414 8.49755 1.85056 0.007659 -0.020789 -0.008188 6.18729 2.14869 8.88138 0.000767 -0.001553 0.001608 8.40208 7.44214 12.41964 0.007374 -0.000418 -0.001722 13.38268 13.01938 4.42297 -0.005871 -0.005115 0.007623 12.28226 1.05639 10.95012 0.003646 -0.007706 -0.010323 6.71910 5.63301 4.92356 0.001932 -0.001236 -0.000319 3.76843 9.66542 9.52064 0.001132 0.003652 0.000182 12.04904 5.03762 7.37452 -0.025694 0.019225 0.007336 9.30842 10.57665 4.69084 -0.002833 -0.002097 0.005591 3.78581 11.09832 6.73980 -0.002236 -0.003662 0.006598 12.17777 4.86769 12.17363 0.008776 -0.003649 0.005804 12.54091 8.98309 10.13393 -0.005131 -0.003376 -0.002084 3.09076 6.24365 2.44906 -0.000438 0.015909 0.010174 3.32432 10.49312 0.61227 -0.009770 0.001060 -0.006216 12.25459 11.48089 12.72062 0.014540 0.007577 -0.000501 7.76038 1.04506 10.23518 -0.003292 0.001412 0.008803 4.80365 3.83001 8.02207 0.000755 -0.014691 -0.008495 9.75299 5.74009 13.34282 0.001426 0.013417 0.002514 6.48809 8.42170 11.45408 0.008066 -0.002251 -0.005511 10.93190 2.76578 2.61527 0.004184 0.003369 -0.003788 11.94290 11.28875 5.08007 -0.005568 0.007625 0.004902 1.50363 1.27166 4.61125 0.000420 -0.003222 0.002483 10.35169 13.31333 10.35834 0.001014 0.001697 -0.003845 2.25819 3.71745 11.06791 0.012056 -0.008693 0.011952 1.23388 1.01217 10.88530 -0.000706 0.000149 0.001344 4.70706 4.43178 5.14753 0.007206 -0.002418 -0.005890 8.17760 7.44836 4.90404 -0.006014 -0.008769 -0.003148 2.03040 8.09518 9.19816 -0.002837 0.002704 0.002490 5.93964 10.59521 9.42844 -0.007720 0.004263 -0.004778 6.20615 1.44381 3.15403 0.005278 -0.009721 -0.000268 10.53027 5.67572 9.04843 0.015645 -0.005911 -0.012048 13.05611 4.89838 5.25101 -0.013244 0.012893 0.001669 8.77776 10.88577 6.95827 0.007650 -0.012215 -0.006356 10.24519 9.68022 2.74235 -0.006401 0.009355 -0.012830 1.35705 9.91310 11.98318 -0.005111 -0.004819 -0.006305 1.03916 5.26741 0.46827 0.006575 0.001974 0.010910 5.22603 10.36609 2.43012 -0.006558 -0.002248 -0.011163 5.38906 11.62163 4.56330 -0.001261 -0.000606 0.003200 2.22032 9.20675 6.21036 -0.001102 0.008371 0.010503 2.06945 7.93882 4.08014 0.002575 0.010726 -0.006338 6.50011 11.57111 6.73455 0.001556 -0.000597 -0.006126 7.52087 0.08736 7.74974 -0.005348 -0.002437 0.005966 3.60847 1.72166 8.54038 0.007557 -0.001912 0.006192 2.58218 13.15076 7.53225 0.007714 0.001066 -0.004721 5.37534 6.19720 9.73858 0.001774 -0.003595 -0.010711 8.93261 3.29635 11.91506 -0.006063 0.005373 0.002683 10.28393 7.69484 0.77633 0.002580 0.012026 -0.007325 12.02729 9.43345 0.85146 -0.009488 0.003194 0.007382 10.15294 11.48346 11.10127 0.005091 -0.008828 0.011866 8.41402 9.73702 10.99301 0.024132 -0.001644 0.003093 1.24819 11.85218 0.12337 0.005072 -0.007348 0.005750 1.81191 12.53551 2.43753 -0.014397 0.004039 0.029645 11.07227 13.06557 3.26369 0.004774 0.001235 0.017098 10.51744 12.28218 0.99266 -0.011808 -0.004808 0.001752 1.47605 1.83325 7.64494 0.009348 0.004222 0.000036 10.92488 12.22416 7.74530 -0.000670 0.004926 0.004423 9.80518 1.11364 12.00234 0.006498 -0.004552 -0.019262 9.16295 1.88778 0.70340 -0.007274 0.000549 -0.003219 13.28634 2.67483 1.63588 0.001066 -0.000494 -0.001743 0.48759 1.85757 12.94940 -0.012690 -0.005355 -0.022137 8.96394 4.07052 1.19818 -0.007417 -0.000192 -0.003103 7.05205 5.24961 2.24774 0.016106 -0.009066 0.012082 8.50284 4.13733 6.14129 0.008148 -0.001385 -0.018109 10.39982 2.90229 5.08363 -0.010999 0.007733 -0.024211 7.26531 9.10252 7.25519 -0.003598 -0.000018 -0.000296 3.14684 6.15371 7.20268 0.000648 0.001623 -0.000922 1.12386 10.14205 9.33492 -0.002673 -0.002156 -0.001476 13.43117 12.13504 9.98393 -0.003593 0.000076 -0.003478 3.59058 0.32282 11.59366 0.002451 -0.001890 -0.005037 4.75943 11.67699 11.08485 0.000382 -0.006423 -0.006740 13.23038 3.36855 11.25926 0.006112 -0.002057 0.004335 11.50958 3.42961 9.46700 0.020159 0.002683 -0.004879 1.17955 5.00480 6.96296 -0.001636 0.001490 -0.003495 2.91316 4.40330 8.62136 0.008335 -0.002367 -0.009874 11.82495 7.28172 3.74974 -0.006459 0.003547 0.000683 9.73754 8.42975 8.24633 0.003014 -0.005742 -0.004981 7.80312 10.64314 2.46726 -0.004771 0.012488 0.007159 6.37903 12.53795 1.74197 0.003561 0.005393 0.001664 7.85039 1.43397 5.02194 0.005252 -0.010107 -0.004318 9.28613 13.00185 5.75480 -0.002159 -0.006089 0.003649 4.00745 2.70557 3.04443 0.010010 -0.001741 -0.002006 2.83479 3.45215 0.96879 0.005473 -0.001445 -0.000334 5.88264 1.54117 12.12352 -0.004690 -0.003731 -0.003731 7.07326 0.86145 0.62739 -0.022240 0.010253 0.005665 11.28782 6.62919 10.39767 -0.002491 -0.004390 -0.005895 3.75745 2.87450 12.27322 0.010082 -0.008413 0.004355 ----------------------------------------------------------------------------------- total drift: -0.021605 -0.044654 0.047725 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6137884892 eV energy without entropy= -1428.6644573048 energy(sigma->0) = -1428.63067809 d Force = 0.7612298E-03[ 0.518E-03, 0.100E-02] d Energy = 0.8064610E-03-0.452E-04 d Force =-0.1898051E+01[-0.190E+01,-0.190E+01] d Ewald =-0.1898050E+01-0.242E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000806 1 .order -0.000761 -0.001005 -0.000518 (g-gl).g = 0.361E-02 g.g = 0.359E-02 gl.gl = 0.384E-02 g(Force) = 0.359E-02 g(Stress)= 0.000E+00 ortho = 0.182E-03 gamma = 0.93923 trial = 0.26687 opt step = 0.41840 (harmonic = 0.55091) maximal distance =0.00212017 next E = -1428.613944 (d E = -0.00096) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 1) --------------------------------------- eigenvalue-minimisations : 900 total energy-change (2. order) :-0.1650624E-03 (-0.5009844E-02) number of electron 692.0000037 magnetization augmentation part 29.4978975 magnetization free energy = -0.142861395563E+04 energy without entropy= -0.142866460253E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 2) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) :-0.8677773E-04 (-0.1099623E-03) number of electron 692.0000037 magnetization augmentation part 29.4973444 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9689 0.9689 free energy = -0.142861404241E+04 energy without entropy= -0.142866469422E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 3) --------------------------------------- eigenvalue-minimisations : 788 total energy-change (2. order) : 0.5427682E-05 (-0.2973134E-05) number of electron 692.0000037 magnetization augmentation part 29.4973444 magnetization free energy = -0.142861403698E+04 energy without entropy= -0.142866466950E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1539 2 -55.2396 3 -55.2583 4 -57.1722 5 -55.1029 6 -55.3067 7 -55.3219 8 -55.2065 9 -57.2448 10 -57.2648 11 -55.3574 12 -54.4392 13 -54.3200 14 -55.8699 15 -54.3719 16 -54.4883 17 -55.6876 18 -54.2628 19 -54.3664 20 -55.4116 21 -54.4186 22 -54.2559 23 -57.4317 24 -55.5431 25 -55.5397 26 -57.4747 27 -55.4429 28 -55.5492 29 -55.5142 30 -55.3633 31 -57.4107 32 -57.4612 33 -55.3407 34 -54.1426 35 -54.0935 36 -55.4579 37 -53.9059 38 -54.1648 39 -55.5978 40 -54.1634 41 -54.3343 42 -55.2903 43 -54.2884 44 -54.1470 45 -57.3247 46 -55.3502 47 -55.4309 48 -57.3172 49 -55.2965 50 -55.5018 51 -55.2736 52 -55.2171 53 -56.9588 54 -57.5114 55 -55.4001 56 -54.2281 57 -54.3115 58 -55.7205 59 -54.1971 60 -54.2960 61 -56.0016 62 -54.4002 63 -54.5796 64 -55.4263 65 -54.6843 66 -54.5312 67 -57.2337 68 -55.4045 69 -55.4036 70 -57.2942 71 -55.2441 72 -55.3480 73 -55.3939 74 -55.3256 75 -57.3315 76 -57.1821 77 -55.3173 78 -54.1769 79 -54.2319 80 -55.7580 81 -54.1468 82 -54.1999 83 -56.4582 84 -55.0397 85 -55.0402 86 -56.0533 87 -55.1937 88 -54.6309 89 -57.8777 90 -55.6100 91 -55.6182 92 -57.7313 93 -55.4252 94 -55.4519 95 -55.4340 96 -55.4120 97 -57.3622 98 -57.3073 99 -55.4715 100 -54.5647 101 -54.4534 102 -55.8860 103 -54.3363 104 -54.5411 105 -55.4928 106 -53.8198 107 -53.8788 108 -53.6864 109 -54.0090 110 -54.0778 111 -70.2759 112 -70.6221 113 -70.9144 114 -70.8792 115 -70.7020 116 -70.5691 117 -70.6081 118 -70.6998 119 -71.1953 120 -70.8121 121 -77.2519 122 -75.8470 123 -75.8161 124 -75.9457 125 -75.9989 126 -76.8826 127 -76.1037 128 -76.1934 129 -76.1503 130 -76.1641 131 -77.3037 132 -76.0991 133 -75.9480 134 -75.5353 135 -75.7626 136 -77.1930 137 -75.8616 138 -76.0271 139 -76.0153 140 -75.8873 141 -77.1550 142 -76.6966 143 -76.4540 144 -76.0764 145 -75.9960 146 -37.9593 147 -38.1137 148 -37.6255 149 -37.6309 150 -37.7503 151 -37.7615 152 -37.4847 153 -37.5113 154 -37.7511 155 -37.6514 156 -38.4129 157 -38.2191 158 -37.2922 159 -37.4246 160 -36.9687 161 -37.2898 162 -37.3454 163 -37.4363 164 -37.5893 165 -37.4561 166 -38.2916 167 -38.1186 168 -37.2636 169 -37.7285 170 -37.4176 171 -37.4438 172 -37.6281 173 -37.7268 174 -38.0356 175 -37.8706 176 -38.1783 177 -38.2696 178 -37.2731 179 -37.6840 180 -37.3800 181 -37.2096 182 -37.8824 183 -38.1153 184 -38.1940 185 -37.7542 186 -38.3352 187 -38.3701 188 -37.7160 189 -37.7654 190 -37.6149 191 -37.8260 192 -36.9091 193 -37.0675 194 -37.3575 195 -37.5959 196 -39.8547 197 -36.8407 E-fermi : -0.4161 XC(G=0): -7.3489 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9855 2.00000 2 -22.6620 2.00000 3 -22.6364 2.00000 4 -22.6239 2.00000 5 -22.5940 2.00000 6 -22.5768 2.00000 7 -22.5705 2.00000 8 -22.5386 2.00000 9 -22.4688 2.00000 10 -22.4415 2.00000 11 -22.3988 2.00000 12 -22.3923 2.00000 13 -22.3491 2.00000 14 -22.2914 2.00000 15 -22.2281 2.00000 16 -22.1045 2.00000 17 -22.0909 2.00000 18 -21.9844 2.00000 19 -21.9337 2.00000 20 -21.8919 2.00000 21 -21.8810 2.00000 22 -21.8637 2.00000 23 -21.7934 2.00000 24 -21.7435 2.00000 25 -21.4952 2.00000 26 -20.2739 2.00000 27 -19.9481 2.00000 28 -19.8856 2.00000 29 -19.8778 2.00000 30 -19.7543 2.00000 31 -19.7230 2.00000 32 -19.7120 2.00000 33 -19.6901 2.00000 34 -19.6461 2.00000 35 -19.3832 2.00000 36 -18.1636 2.00000 37 -18.1001 2.00000 38 -17.9607 2.00000 39 -17.9295 2.00000 40 -17.7476 2.00000 41 -17.2844 2.00000 42 -17.1272 2.00000 43 -17.1109 2.00000 44 -16.9794 2.00000 45 -16.9020 2.00000 46 -16.8399 2.00000 47 -16.7628 2.00000 48 -16.6868 2.00000 49 -16.5913 2.00000 50 -16.4166 2.00000 51 -16.0232 2.00000 52 -15.9528 2.00000 53 -15.8579 2.00000 54 -15.7507 2.00000 55 -15.6186 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-0.007019 -0.000168 4.00762 2.70569 3.04479 0.011216 -0.002350 -0.004442 2.83506 3.45225 0.96910 0.003138 -0.000564 -0.001061 5.88267 1.54109 12.12361 -0.003355 -0.005257 -0.006918 7.07313 0.86140 0.62747 -0.023909 0.011566 0.005748 11.28810 6.62896 10.39761 -0.000334 -0.003572 -0.003980 3.75741 2.87433 12.27352 0.006016 -0.005830 -0.003290 ----------------------------------------------------------------------------------- total drift: -0.032762 -0.038899 0.038330 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6140369822 eV energy without entropy= -1428.6646694968 energy(sigma->0) = -1428.63091449 d Force = 0.2341331E-03[ 0.174E-03, 0.294E-03] d Energy = 0.2484931E-03-0.144E-04 d Force =-0.1078561E+01[-0.108E+01,-0.108E+01] d Ewald =-0.1078560E+01-0.748E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.2699011E-03 (-0.1987229E-01) number of electron 692.0000038 magnetization augmentation part 29.4982461 magnetization free energy = -0.142861377251E+04 energy without entropy= -0.142866442351E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 2) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) :-0.3279878E-03 (-0.4224415E-03) number of electron 692.0000038 magnetization augmentation part 29.4973148 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9904 0.9904 free energy = -0.142861410050E+04 energy without entropy= -0.142866470971E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 3) --------------------------------------- eigenvalue-minimisations : 1060 total energy-change (2. order) : 0.2140873E-04 (-0.1297648E-04) number of electron 692.0000038 magnetization augmentation part 29.4979032 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4566 0.9995 1.9137 free energy = -0.142861407909E+04 energy without entropy= -0.142866468091E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 4) --------------------------------------- eigenvalue-minimisations : 988 total energy-change (2. order) : 0.2603054E-05 (-0.5374608E-05) number of electron 692.0000038 magnetization augmentation part 29.4979032 magnetization free energy = -0.142861407648E+04 energy without entropy= -0.142866468951E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2380 3 -55.2567 4 -57.1709 5 -55.1018 6 -55.3054 7 -55.3208 8 -55.2053 9 -57.2445 10 -57.2641 11 -55.3568 12 -54.4388 13 -54.3200 14 -55.8700 15 -54.3725 16 -54.4883 17 -55.6878 18 -54.2626 19 -54.3662 20 -55.4117 21 -54.4186 22 -54.2559 23 -57.4309 24 -55.5429 25 -55.5396 26 -57.4744 27 -55.4432 28 -55.5492 29 -55.5141 30 -55.3634 31 -57.4108 32 -57.4610 33 -55.3412 34 -54.1427 35 -54.0934 36 -55.4586 37 -53.9065 38 -54.1657 39 -55.5983 40 -54.1639 41 -54.3338 42 -55.2898 43 -54.2875 44 -54.1469 45 -57.3245 46 -55.3492 47 -55.4300 48 -57.3167 49 -55.2962 50 -55.5014 51 -55.2726 52 -55.2166 53 -56.9576 54 -57.5113 55 -55.3993 56 -54.2273 57 -54.3112 58 -55.7213 59 -54.1979 60 -54.2959 61 -56.0034 62 -54.4005 63 -54.5800 64 -55.4276 65 -54.6858 66 -54.5325 67 -57.2336 68 -55.4054 69 -55.4041 70 -57.2946 71 -55.2449 72 -55.3485 73 -55.3941 74 -55.3263 75 -57.3316 76 -57.1826 77 -55.3177 78 -54.1770 79 -54.2325 80 -55.7589 81 -54.1479 82 -54.2007 83 -56.4595 84 -55.0401 85 -55.0406 86 -56.0539 87 -55.1942 88 -54.6314 89 -57.8783 90 -55.6094 91 -55.6176 92 -57.7314 93 -55.4252 94 -55.4514 95 -55.4334 96 -55.4116 97 -57.3606 98 -57.3057 99 -55.4724 100 -54.5649 101 -54.4534 102 -55.8863 103 -54.3363 104 -54.5420 105 -55.4923 106 -53.8201 107 -53.8789 108 -53.6864 109 -54.0088 110 -54.0778 111 -70.2723 112 -70.6217 113 -70.9146 114 -70.8798 115 -70.7038 116 -70.5696 117 -70.6106 118 -70.7009 119 -71.1963 120 -70.8120 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 -0.005 0.006 0.009 0.015 -0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004 -0.002 -0.003 0.005 -4.291 0.002 -0.008 8.401 -0.004 -0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.398 0.004 0.006 8.423 -0.008 0.004 -18.615 0.013 -0.004 0.007 0.009 -0.008 8.401 -0.004 0.013 -18.582 0.011 0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574 total augmentation occupancy for first ion, spin component: 1 9.132 -4.362 -0.453 -0.031 -0.317 -0.106 -0.003 -0.070 -4.362 2.235 0.286 0.052 0.242 0.067 0.003 0.046 -0.453 0.286 1.886 -0.199 0.249 0.204 -0.039 0.035 -0.031 0.052 -0.199 1.399 0.208 -0.039 0.119 0.027 -0.317 0.242 0.249 0.208 1.527 0.035 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0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -21.5339964 -18.1267149 -21.7346902 2.1281456 -2.7295002 4.4273123 in kB -14.0441310 -11.8219560 -14.1750203 1.3879428 -1.7801368 2.8874229 external PRESSURE = -13.3470358 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- 12.60535 5.98884 11.93091 0.007778 0.050408 -0.020798 0.29899 6.68800 12.53247 0.007510 -0.006004 0.011366 0.38927 7.96243 11.95421 -0.014220 -0.011484 -0.009969 12.78312 8.07730 10.92016 -0.008313 -0.024368 0.007824 1.31181 8.90589 12.39172 0.014707 0.003506 0.019375 2.11896 8.49115 13.44488 0.012702 0.003644 0.014597 2.04153 7.20794 0.46728 0.024490 0.017011 0.021189 1.13664 6.25426 0.01649 0.000373 0.000000 0.007852 2.88848 7.17763 1.68805 -0.008567 0.005503 0.001344 3.01105 9.32166 0.75364 -0.016536 -0.031769 -0.008075 3.65082 9.07342 3.12523 0.008732 -0.012953 -0.031039 4.58802 10.09515 3.26781 -0.014557 -0.009780 0.015750 4.67680 10.80373 4.46776 0.023233 0.021115 -0.005152 3.82403 10.47073 5.51792 -0.012244 0.002975 0.018020 2.89563 9.42941 5.38408 0.002430 0.019803 0.026532 2.80961 8.73188 4.19287 -0.022013 -0.006091 0.019972 4.46735 12.27163 7.04696 0.007281 0.005499 -0.011600 5.85584 12.37503 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3.74964 -0.009959 0.008021 0.004627 9.73694 8.42995 8.24668 0.006260 -0.005630 -0.010659 7.80289 10.64258 2.46799 -0.004822 0.015756 0.006362 6.37947 12.53754 1.74144 -0.006709 0.004253 -0.010297 7.85020 1.43431 5.02120 0.003660 -0.003582 -0.001482 9.28582 13.00227 5.75613 -0.008269 -0.008897 -0.008419 4.00796 2.70593 3.04551 0.013461 -0.003626 -0.009892 2.83559 3.45245 0.96970 -0.001570 0.001108 -0.002817 5.88273 1.54094 12.12378 -0.000617 -0.008190 -0.013997 7.07288 0.86131 0.62763 -0.027723 0.014402 0.005823 11.28868 6.62850 10.39751 0.005093 -0.001142 0.000628 3.75732 2.87397 12.27411 -0.002051 -0.000508 -0.018353 ----------------------------------------------------------------------------------- total drift: -0.016951 -0.046842 0.048679 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6140764849 eV energy without entropy= -1428.6646895113 energy(sigma->0) = -1428.63094749 d Force = 0.6957883E-05[-0.334E-03, 0.348E-03] d Energy = 0.3950266E-04-0.325E-04 d Force =-0.2158829E+01[-0.216E+01,-0.216E+01] d Ewald =-0.2158830E+01 0.162E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.2011458E-04 (-0.4774418E-02) number of electron 692.0000038 magnetization augmentation part 29.4978147 magnetization free energy = -0.142861405897E+04 energy without entropy= -0.142866466860E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 2) --------------------------------------- eigenvalue-minimisations : 988 total energy-change (2. order) :-0.8025188E-04 (-0.1032712E-03) number of electron 692.0000038 magnetization augmentation part 29.4981193 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9319 0.9319 free energy = -0.142861413923E+04 energy without entropy= -0.142866475625E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 3) --------------------------------------- eigenvalue-minimisations : 804 total energy-change (2. order) : 0.6279959E-05 (-0.2841021E-05) number of electron 692.0000038 magnetization augmentation part 29.4981193 magnetization free energy = -0.142861413295E+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 -3802.63972 107.89672 -2931.64027 -189.68842 2264.06824 1132.27467 Hartree 6015.60502 9677.90797 6540.48556 -316.63857 1157.40722 217.66383 E(xc) -2772.16822 -2774.00328 -2771.60644 1.01635 5.80083 4.89495 Local -10845.10738-18508.44031-12295.96366 533.61539 -3350.38226 -1270.58911 n-local -1259.46494 -1258.18819 -1257.33904 -8.16899 0.17195 -5.19511 augment 137.11561 139.36536 140.90500 -0.37660 2.28432 0.25627 Kinetic 11609.31678 11701.49703 11657.53200 -17.58604 -82.11096 -74.85227 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -21.5284744 -18.1503245 -21.8124748 2.1731124 -2.7606633 4.4532363 in kB -14.0405296 -11.8373538 -14.2257502 1.4172695 -1.8004608 2.9043301 external 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0.002705 -0.016117 8.83586 4.03239 2.27578 -0.010522 0.008196 -0.006483 7.77058 4.71517 2.87145 -0.015145 0.013777 0.006634 7.64377 4.75699 4.25913 0.019795 -0.023329 0.004102 8.59138 4.09252 5.05273 -0.006966 0.008136 -0.006707 9.65111 3.40680 4.46911 0.002517 0.000790 -0.005510 5.40893 5.37897 5.43659 -0.041437 -0.049090 -0.012893 5.13424 6.51834 6.38812 0.016682 -0.007279 -0.011917 6.24389 7.37208 6.37808 -0.015520 -0.011249 0.001332 7.18475 6.88561 5.34581 0.029401 0.013225 -0.014385 6.39104 8.45141 7.24689 0.014467 0.009286 -0.005233 5.32260 8.65906 8.10781 -0.008813 -0.003601 -0.005129 4.16786 7.87453 8.06795 0.010668 0.006151 0.000440 4.04198 6.77128 7.21988 -0.003331 -0.007801 -0.009231 3.16758 8.49791 8.98190 -0.009448 -0.004234 0.001364 5.12573 9.75755 9.08512 0.001595 0.005389 0.002948 3.06322 10.78722 10.06158 -0.003825 -0.005466 -0.004497 1.69888 10.94212 9.79240 0.003901 0.002362 -0.002691 1.02957 12.11135 10.14486 0.000485 0.000054 -0.003781 1.73311 13.19163 10.68509 -0.004234 -0.002360 -0.007985 3.06216 12.99263 11.07482 0.002781 -0.008568 -0.004929 3.72028 11.79510 10.78936 -0.010352 0.016648 -0.000431 1.49403 3.64664 10.09825 0.011712 -0.011835 0.016855 0.09309 3.06923 10.25039 0.011302 0.000190 -0.033021 12.56724 3.59548 9.26123 0.003352 -0.001888 0.013876 12.96675 4.30766 8.18177 -0.010469 -0.004616 0.000145 0.90566 4.52995 7.90516 -0.003117 0.003222 -0.020267 1.86107 4.18778 8.79899 -0.004106 -0.001554 0.002255 11.08117 5.87597 7.96695 -0.001951 0.020988 0.028972 10.87195 6.99907 7.04670 0.003476 -0.013901 0.018405 11.51655 6.70974 5.83527 0.012204 0.001468 -0.032506 12.30544 5.46427 6.02649 -0.053013 0.047121 0.033460 11.39070 7.53354 4.71784 0.004499 -0.022588 0.026810 10.63201 8.68067 4.93056 -0.001051 0.012082 -0.012488 10.10922 9.01640 6.18094 0.001095 -0.011454 0.039515 10.18790 8.18247 7.28470 -0.003565 0.005910 -0.000914 9.33310 10.26521 6.05405 -0.008198 0.002331 0.008450 10.09999 9.66408 3.95021 0.009527 -0.011127 -0.033474 8.61311 11.69434 4.16887 0.014402 0.019457 0.011033 7.82265 11.58216 3.02061 0.011670 -0.019133 0.007918 7.03120 12.65362 2.60592 -0.000358 0.000887 0.002974 7.03238 0.37047 3.35206 -0.011423 0.022431 -0.007355 7.86654 0.49695 4.46862 0.003912 -0.025072 -0.005209 8.65776 12.90628 4.87209 -0.003837 0.002965 -0.005726 5.58501 1.72801 1.95053 -0.010666 0.000310 0.014360 4.39586 2.45638 2.05609 0.010271 0.004621 -0.010488 3.75348 2.86804 0.89049 0.025041 -0.012100 0.023620 4.27809 2.54822 13.17223 -0.000232 -0.006309 0.026108 5.46286 1.81547 13.09141 -0.019402 0.011053 0.009871 6.13511 1.41124 0.70627 0.016084 -0.003206 -0.007347 12.06853 6.88170 11.01264 0.004455 0.004368 -0.003361 3.38385 8.49792 1.85087 0.007571 -0.023632 -0.005353 6.18718 2.14863 8.88174 -0.000325 -0.000739 0.001057 8.40241 7.44226 12.41931 0.006314 -0.001762 -0.003629 13.38242 13.01967 4.42342 -0.007231 -0.007096 0.017126 12.28229 1.05635 10.94973 0.007086 -0.008747 -0.013524 6.71938 5.63265 4.92370 -0.006074 0.015105 0.009893 3.76818 9.66552 9.52012 0.004643 -0.000724 -0.002325 12.04907 5.03773 7.37483 -0.023889 0.016709 0.013630 9.30824 10.57673 4.69060 0.002734 -0.012171 0.009356 3.78583 11.09861 6.73944 0.001002 -0.000711 0.004355 12.17856 4.86768 12.17388 0.001311 -0.031710 0.013839 12.54164 8.98298 10.13466 -0.005866 0.009906 -0.011356 3.09004 6.24416 2.44964 0.000838 0.012021 0.017416 3.32397 10.49306 0.61252 -0.005293 0.019224 -0.008148 12.25453 11.48098 12.72174 0.014387 0.008328 0.001629 7.75981 1.04508 10.23568 -0.002597 -0.000271 0.011521 4.80388 3.83008 8.02196 0.005907 -0.017137 -0.004402 9.75275 5.73996 13.34283 -0.000635 0.014815 0.000797 6.48854 8.42163 11.45341 0.006055 0.004631 -0.007685 10.93126 2.76589 2.61415 0.006356 0.002828 -0.003192 11.94218 11.28932 5.08066 0.000253 0.017513 0.005961 1.50386 1.27159 4.61200 -0.013002 -0.016397 0.008111 10.35184 13.31325 10.35779 -0.002839 0.001584 -0.000350 2.25867 3.71666 11.06744 -0.010170 -0.008553 -0.020729 1.23412 1.01208 10.88460 -0.000947 -0.003788 0.000083 4.70673 4.43170 5.14761 0.037320 0.037065 0.005711 8.17731 7.44876 4.90429 -0.019757 -0.016622 0.003154 2.03057 8.09478 9.19805 -0.006422 0.001850 0.003723 5.93972 10.59524 9.42770 -0.015832 -0.001134 -0.008029 6.20673 1.44386 3.15404 0.003455 -0.010439 -0.009489 10.53082 5.67647 9.04905 0.023883 -0.003962 -0.027370 13.05562 4.89813 5.25215 0.020701 -0.013499 -0.033182 8.77777 10.88562 6.95774 0.008544 -0.014006 -0.005367 10.24531 9.67995 2.74264 -0.006532 0.007512 0.000105 1.35751 9.91319 11.98334 -0.006395 -0.004772 -0.007286 1.03933 5.26717 0.46897 0.006173 0.005839 0.008719 5.22570 10.36624 2.42967 -0.004102 -0.001233 -0.013174 5.38961 11.62135 4.56282 -0.007780 -0.004874 0.004931 2.22011 9.20664 6.21073 0.006769 0.012627 0.001099 2.06912 7.93939 4.08012 0.008260 0.015914 -0.006455 6.50055 11.57150 6.73434 0.005533 -0.006396 -0.008331 7.52103 0.08723 7.75046 -0.005310 -0.001935 0.005205 3.60840 1.72149 8.54094 0.009013 -0.002618 0.004854 2.58243 13.15081 7.53209 0.005398 0.000778 -0.005082 5.37559 6.19748 9.73805 0.005734 -0.006952 -0.008494 8.93242 3.29607 11.91533 -0.008910 0.008451 0.001225 10.28367 7.69442 0.77641 0.002838 0.017369 -0.010889 12.02702 9.43343 0.85241 -0.008637 0.003389 0.007879 10.15368 11.48368 11.10132 0.005686 -0.007576 0.011762 8.41479 9.73693 10.99209 0.029070 -0.000868 0.007780 1.24886 11.85236 0.12492 0.000665 -0.007425 0.006884 1.81159 12.53559 2.43890 -0.006142 0.005088 0.033989 11.07199 13.06559 3.26458 0.004278 0.002303 0.019351 10.51712 12.28250 0.99365 0.000420 -0.004661 0.006104 1.47649 1.83317 7.64466 0.005117 0.001679 0.001621 10.92422 12.22392 7.74542 0.010608 0.014265 0.004284 9.80499 1.11309 12.00149 0.003172 -0.005541 -0.023325 9.16276 1.88740 0.70211 -0.006527 0.001614 -0.001325 13.28672 2.67433 1.63491 -0.004939 -0.001411 -0.004093 0.48747 1.85743 12.94849 -0.012728 -0.005497 -0.022859 8.96297 4.07099 1.19711 -0.007209 -0.000320 -0.004595 7.05151 5.25027 2.24790 0.018946 -0.011673 0.014401 8.50349 4.13710 6.14148 0.008894 -0.001932 -0.024965 10.40023 2.90213 5.08259 -0.012166 0.008433 -0.027328 7.26543 9.10264 7.25498 -0.014174 -0.007832 -0.000283 3.14653 6.15356 7.20255 0.003678 0.003472 -0.001091 1.12364 10.14169 9.33483 -0.005761 -0.006855 -0.004644 13.43098 12.13480 9.98354 -0.002243 0.000110 -0.003426 3.59079 0.32259 11.59337 -0.000277 -0.004625 -0.007525 4.75936 11.67652 11.08439 0.000586 -0.007202 -0.007388 13.23061 3.36872 11.25863 -0.000895 0.002109 0.026145 11.50982 3.42984 9.46688 0.023522 0.004626 -0.007907 1.17952 5.00478 6.96252 -0.002254 -0.000826 0.000892 2.91333 4.40321 8.62074 0.016486 -0.001378 -0.011564 11.82494 7.28106 3.74967 -0.008782 0.006504 0.003357 9.73713 8.42989 8.24656 0.005200 -0.005672 -0.008713 7.80296 10.64276 2.46775 -0.004718 0.014737 0.006683 6.37932 12.53767 1.74161 -0.003396 0.004561 -0.006623 7.85026 1.43420 5.02144 0.004232 -0.005701 -0.002429 9.28592 13.00213 5.75569 -0.006243 -0.007997 -0.004486 4.00780 2.70581 3.04516 0.012371 -0.002958 -0.007268 2.83533 3.45235 0.96941 0.000747 0.000385 -0.001993 5.88270 1.54101 12.12370 -0.001821 -0.006739 -0.010759 7.07300 0.86136 0.62755 -0.026005 0.013132 0.005748 11.28840 6.62873 10.39756 0.002809 -0.002319 -0.001549 3.75737 2.87415 12.27382 0.001873 -0.003010 -0.011158 ----------------------------------------------------------------------------------- total drift: -0.031132 -0.045929 0.049415 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6141329453 eV energy without entropy= -1428.6647538535 energy(sigma->0) = -1428.63100658 d Force = 0.7355218E-04[-0.167E-04, 0.164E-03] d Energy = 0.5646040E-04 0.171E-04 d Force = 0.1057699E+01[ 0.106E+01, 0.106E+01] d Ewald = 0.1057699E+01 0.605E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.4402643E-03 (-0.1200286E-01) number of electron 692.0000038 magnetization augmentation part 29.4986309 magnetization free energy = -0.142861457949E+04 energy without entropy= -0.142866519986E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 2) --------------------------------------- eigenvalue-minimisations : 988 total energy-change (2. order) :-0.2125524E-03 (-0.2633506E-03) number of electron 692.0000038 magnetization augmentation part 29.4982290 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9012 0.9012 free energy = -0.142861479204E+04 energy without entropy= -0.142866541861E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 3) --------------------------------------- eigenvalue-minimisations : 1044 total energy-change (2. order) : 0.1496299E-04 (-0.6468885E-05) number of electron 692.0000038 magnetization augmentation part 29.4986283 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4192 0.9717 1.8667 free energy = -0.142861477708E+04 energy without entropy= -0.142866536420E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 4) --------------------------------------- eigenvalue-minimisations : 828 total energy-change (2. order) : 0.2600900E-05 (-0.3432788E-05) number of electron 692.0000038 magnetization augmentation part 29.4986283 magnetization free energy = -0.142861477448E+04 energy without entropy= -0.142866541459E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1521 2 -55.2390 3 -55.2577 4 -57.1718 5 -55.1028 6 -55.3060 7 -55.3215 8 -55.2063 9 -57.2446 10 -57.2644 11 -55.3571 12 -54.4390 13 -54.3201 14 -55.8701 15 -54.3725 16 -54.4885 17 -55.6877 18 -54.2628 19 -54.3661 20 -55.4116 21 -54.4185 22 -54.2558 23 -57.4306 24 -55.5428 25 -55.5397 26 -57.4748 27 -55.4432 28 -55.5491 29 -55.5143 30 -55.3633 31 -57.4106 32 -57.4602 33 -55.3408 34 -54.1427 35 -54.0933 36 -55.4577 37 -53.9063 38 -54.1655 39 -55.5969 40 -54.1631 41 -54.3331 42 -55.2883 43 -54.2869 44 -54.1464 45 -57.3237 46 -55.3486 47 -55.4293 48 -57.3164 49 -55.2963 50 -55.5011 51 -55.2722 52 -55.2167 53 -56.9575 54 -57.5110 55 -55.3986 56 -54.2268 57 -54.3109 58 -55.7206 59 -54.1974 60 -54.2953 61 -56.0028 62 -54.4005 63 -54.5794 64 -55.4265 65 -54.6851 66 -54.5317 67 -57.2329 68 -55.4041 69 -55.4030 70 -57.2933 71 -55.2442 72 -55.3477 73 -55.3934 74 -55.3257 75 -57.3315 76 -57.1822 77 -55.3174 78 -54.1768 79 -54.2323 80 -55.7588 81 -54.1478 82 -54.2004 83 -56.4594 84 -55.0401 85 -55.0406 86 -56.0541 87 -55.1937 88 -54.6314 89 -57.8785 90 -55.6099 91 -55.6181 92 -57.7307 93 -55.4256 94 -55.4521 95 -55.4335 96 -55.4117 97 -57.3601 98 -57.3061 99 -55.4723 100 -54.5646 101 -54.4535 102 -55.8872 103 -54.3362 104 -54.5418 105 -55.4933 106 -53.8206 107 -53.8792 108 -53.6871 109 -54.0090 110 -54.0777 111 -70.2746 112 -70.6231 113 -70.9140 114 -70.8787 115 -70.7028 116 -70.5701 117 -70.6066 118 -70.7005 119 -71.1975 120 -70.8111 121 -77.2527 122 -75.8450 123 -75.8172 124 -75.9457 125 -75.9981 126 -76.8835 127 -76.1022 128 -76.1940 129 -76.1504 130 -76.1632 131 -77.3070 132 -76.0988 133 -75.9475 134 -75.5341 135 -75.7620 136 -77.1943 137 -75.8611 138 -76.0280 139 -76.0157 140 -75.8878 141 -77.1587 142 -76.6973 143 -76.4532 144 -76.0750 145 -75.9944 146 -37.9600 147 -38.1130 148 -37.6253 149 -37.6310 150 -37.7494 151 -37.7612 152 -37.4843 153 -37.5116 154 -37.7514 155 -37.6520 156 -38.4117 157 -38.2187 158 -37.2925 159 -37.4256 160 -36.9709 161 -37.2912 162 -37.3431 163 -37.4360 164 -37.5883 165 -37.4529 166 -38.2904 167 -38.1175 168 -37.2611 169 -37.7269 170 -37.4171 171 -37.4418 172 -37.6289 173 -37.7274 174 -38.0364 175 -37.8717 176 -38.1768 177 -38.2698 178 -37.2742 179 -37.6836 180 -37.3800 181 -37.2097 182 -37.8868 183 -38.1159 184 -38.1931 185 -37.7567 186 -38.3341 187 -38.3697 188 -37.7174 189 -37.7684 190 -37.6143 191 -37.8240 192 -36.9078 193 -37.0667 194 -37.3585 195 -37.5970 196 -39.8504 197 -36.8441 E-fermi : -0.4159 XC(G=0): -7.3488 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9887 2.00000 2 -22.6631 2.00000 3 -22.6364 2.00000 4 -22.6244 2.00000 5 -22.5965 2.00000 6 -22.5772 2.00000 7 -22.5753 2.00000 8 -22.5394 2.00000 9 -22.4696 2.00000 10 -22.4430 2.00000 11 -22.4001 2.00000 12 -22.3934 2.00000 13 -22.3500 2.00000 14 -22.2909 2.00000 15 -22.2270 2.00000 16 -22.1044 2.00000 17 -22.0909 2.00000 18 -21.9841 2.00000 19 -21.9339 2.00000 20 -21.8921 2.00000 21 -21.8818 2.00000 22 -21.8649 2.00000 23 -21.7942 2.00000 24 -21.7430 2.00000 25 -21.4910 2.00000 26 -20.2772 2.00000 27 -19.9481 2.00000 28 -19.8856 2.00000 29 -19.8773 2.00000 30 -19.7584 2.00000 31 -19.7254 2.00000 32 -19.7164 2.00000 33 -19.6903 2.00000 34 -19.6473 2.00000 35 -19.3817 2.00000 36 -18.1642 2.00000 37 -18.1004 2.00000 38 -17.9611 2.00000 39 -17.9296 2.00000 40 -17.7483 2.00000 41 -17.2851 2.00000 42 -17.1265 2.00000 43 -17.1107 2.00000 44 -16.9793 2.00000 45 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11.45286 0.008401 0.001793 -0.006085 10.93085 2.76599 2.61330 0.010195 0.000805 -0.003763 11.94167 11.28987 5.08114 -0.002906 0.006402 0.000865 1.50391 1.27140 4.61261 -0.004980 -0.009337 -0.001230 10.35192 13.31322 10.35738 -0.005842 0.001569 0.003338 2.25894 3.71601 11.06693 -0.012569 -0.005310 -0.022904 1.23428 1.01198 10.88409 -0.002676 -0.005398 0.003012 4.70680 4.43195 5.14772 0.017860 0.009279 -0.003026 8.17694 7.44892 4.90450 0.001133 -0.006544 -0.005530 2.03064 8.09450 9.19800 -0.009908 0.002289 0.004876 5.93964 10.59525 9.42709 -0.013611 0.003488 -0.003740 6.20718 1.44382 3.15398 -0.002648 -0.003520 -0.010939 10.53142 5.67699 9.04927 0.012501 -0.007847 -0.008947 13.05543 4.89783 5.25271 0.004515 -0.000074 -0.017742 8.77785 10.88539 6.95732 0.001240 -0.005611 0.007497 10.24534 9.67982 2.74285 -0.004416 0.006705 -0.010547 1.35779 9.91321 11.98338 -0.006535 -0.004667 -0.006818 1.03950 5.26703 0.46955 0.005566 0.007744 0.007559 5.22543 10.36634 2.42924 -0.006346 -0.002128 -0.008861 5.38994 11.62110 4.56252 -0.007057 -0.002091 0.005934 2.22000 9.20666 6.21100 0.009786 0.015273 -0.001756 2.06894 7.93994 4.08005 0.007070 0.014756 -0.005293 6.50092 11.57174 6.73413 0.003937 -0.004874 -0.007137 7.52110 0.08712 7.75103 -0.003001 -0.000968 0.005013 3.60842 1.72135 8.54139 0.008453 -0.001985 0.004474 2.58265 13.15086 7.53193 0.003019 0.000171 -0.005029 5.37582 6.19762 9.73760 0.008470 -0.008286 -0.006588 8.93221 3.29593 11.91553 -0.008392 0.008299 0.001582 10.28350 7.69426 0.77638 0.001597 0.013664 -0.008067 12.02675 9.43344 0.85317 -0.005951 0.002740 0.010172 10.15428 11.48378 11.10145 0.006463 -0.003311 0.008937 8.41559 9.73686 10.99148 0.024382 -0.000045 0.004347 1.24935 11.85242 0.12611 -0.006246 -0.006368 0.010312 1.81131 12.53570 2.44018 -0.009280 0.004779 0.031467 11.07183 13.06562 3.26539 0.006007 0.002461 0.018665 10.51688 12.28270 0.99443 0.005849 -0.004536 0.007654 1.47685 1.83313 7.64447 0.000596 -0.001031 0.002730 10.92383 12.22386 7.74554 0.009253 0.013523 0.004339 9.80487 1.11265 12.00069 0.007092 -0.002634 -0.019065 9.16257 1.88714 0.70116 -0.002719 0.002175 -0.001600 13.28696 2.67396 1.63416 -0.008331 -0.001454 -0.004201 0.48729 1.85728 12.94764 -0.017967 -0.004713 -0.019674 8.96221 4.07133 1.19629 -0.007409 -0.000025 -0.006045 7.05127 5.25065 2.24814 0.013380 -0.007940 0.011367 8.50404 4.13691 6.14141 0.008287 -0.001620 -0.024185 10.40043 2.90209 5.08161 -0.007911 0.005733 -0.025042 7.26540 9.10266 7.25483 -0.014536 -0.008384 -0.000676 3.14633 6.15348 7.20244 0.003256 0.003055 -0.001411 1.12344 10.14136 9.33473 -0.005981 -0.007260 -0.005412 13.43082 12.13463 9.98323 -0.000403 -0.000134 -0.003308 3.59094 0.32238 11.59309 -0.002158 -0.006219 -0.008927 4.75932 11.67611 11.08400 -0.001927 -0.006564 -0.008101 13.23077 3.36886 11.25838 -0.002232 0.002090 0.029144 11.51019 3.43004 9.46674 0.019476 0.004419 -0.007510 1.17949 5.00477 6.96221 -0.002206 -0.000579 -0.000465 2.91359 4.40313 8.62019 0.016045 -0.001660 -0.011548 11.82487 7.28064 3.74966 -0.010513 0.007873 0.007540 9.73688 8.42994 8.24666 0.005076 -0.004359 -0.008141 7.80281 10.64261 2.46816 -0.004204 0.009422 0.003445 6.37951 12.53751 1.74129 -0.006547 0.003544 -0.010273 7.85020 1.43431 5.02106 0.003784 -0.006700 -0.002868 9.28572 13.00227 5.75631 -0.009133 -0.008337 -0.009712 4.00815 2.70596 3.04563 0.013868 -0.003598 -0.011289 2.83573 3.45250 0.96984 0.003005 -0.001930 -0.002289 5.88273 1.54084 12.12374 -0.003826 -0.006402 -0.009351 7.07260 0.86140 0.62772 -0.018568 0.009147 0.004275 11.28884 6.62837 10.39747 0.006408 -0.000660 0.002019 3.75732 2.87386 12.27416 -0.001042 -0.001478 -0.013602 ----------------------------------------------------------------------------------- total drift: -0.026941 -0.045566 0.050782 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6147744781 eV energy without entropy= -1428.6654145921 energy(sigma->0) = -1428.63165452 d Force = 0.6280495E-03[ 0.480E-03, 0.776E-03] d Energy = 0.6415328E-03-0.135E-04 d Force =-0.2241549E+01[-0.224E+01,-0.224E+01] d Ewald =-0.2241548E+01-0.749E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000642 1 .order -0.000628 -0.000776 -0.000480 (g-gl).g = 0.466E-02 g.g = 0.437E-02 gl.gl = 0.359E-02 g(Force) = 0.437E-02 g(Stress)= 0.000E+00 ortho = 0.113E-03 gamma = 1.29729 trial = 0.17191 opt step = 0.45015 (harmonic = 0.45015) maximal distance =0.00335177 next E = -1428.615149 (d E = -0.00102) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.5555157E-05 (-0.3126160E-01) number of electron 692.0000040 magnetization augmentation part 29.5002005 magnetization free energy = -0.142861477152E+04 energy without entropy= -0.142866539597E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 2) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) :-0.5261079E-03 (-0.6695414E-03) number of electron 692.0000040 magnetization augmentation part 29.4993388 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9484 0.9484 free energy = -0.142861529763E+04 energy without entropy= -0.142866593198E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 3) --------------------------------------- eigenvalue-minimisations : 1052 total energy-change (2. order) : 0.3506581E-04 (-0.1732008E-04) number of electron 692.0000040 magnetization augmentation part 29.5000078 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4475 0.9671 1.9279 free energy = -0.142861526257E+04 energy without entropy= -0.142866583051E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 4) --------------------------------------- eigenvalue-minimisations : 996 total energy-change (2. order) : 0.2576548E-05 (-0.9127093E-05) number of electron 692.0000040 magnetization augmentation part 29.5000078 magnetization free energy = -0.142861525999E+04 energy without entropy= -0.142866591161E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1512 2 -55.2398 3 -55.2584 4 -57.1723 5 -55.1038 6 -55.3063 7 -55.3221 8 -55.2074 9 -57.2448 10 -57.2642 11 -55.3569 12 -54.4389 13 -54.3200 14 -55.8704 15 -54.3730 16 -54.4884 17 -55.6877 18 -54.2632 19 -54.3659 20 -55.4116 21 -54.4186 22 -54.2558 23 -57.4298 24 -55.5426 25 -55.5400 26 -57.4755 27 -55.4437 28 -55.5491 29 -55.5147 30 -55.3636 31 -57.4106 32 -57.4588 33 -55.3410 34 -54.1429 35 -54.0936 36 -55.4574 37 -53.9069 38 -54.1662 39 -55.5959 40 -54.1625 41 -54.3317 42 -55.2860 43 -54.2854 44 -54.1459 45 -57.3229 46 -55.3473 47 -55.4279 48 -57.3159 49 -55.2964 50 -55.5006 51 -55.2711 52 -55.2168 53 -56.9568 54 -57.5105 55 -55.3973 56 -54.2259 57 -54.3105 58 -55.7207 59 -54.1974 60 -54.2943 61 -56.0030 62 -54.4008 63 -54.5786 64 -55.4257 65 -54.6850 66 -54.5311 67 -57.2322 68 -55.4028 69 -55.4017 70 -57.2919 71 -55.2437 72 -55.3468 73 -55.3925 74 -55.3255 75 -57.3314 76 -57.1816 77 -55.3166 78 -54.1762 79 -54.2323 80 -55.7589 81 -54.1480 82 -54.2001 83 -56.4603 84 -55.0404 85 -55.0409 86 -56.0549 87 -55.1935 88 -54.6321 89 -57.8796 90 -55.6101 91 -55.6183 92 -57.7288 93 -55.4262 94 -55.4529 95 -55.4332 96 -55.4118 97 -57.3581 98 -57.3055 99 -55.4723 100 -54.5640 101 -54.4532 102 -55.8881 103 -54.3355 104 -54.5421 105 -55.4936 106 -53.8212 107 -53.8794 108 -53.6872 109 -54.0089 110 -54.0770 111 -70.2755 112 -70.6252 113 -70.9133 114 -70.8775 115 -70.7032 116 -70.5720 117 -70.6022 118 -70.7002 119 -71.2001 120 -70.8093 121 -77.2531 122 -75.8418 123 -75.8182 124 -75.9458 125 -75.9965 126 -76.8822 127 -76.1008 128 -76.1961 129 -76.1514 130 -76.1614 131 -77.3080 132 -76.0993 133 -75.9490 134 -75.5339 135 -75.7623 136 -77.1950 137 -75.8642 138 -76.0300 139 -76.0161 140 -75.8881 141 -77.1623 142 -76.6999 143 -76.4479 144 -76.0741 145 -75.9946 146 -37.9610 147 -38.1135 148 -37.6233 149 -37.6323 150 -37.7488 151 -37.7612 152 -37.4830 153 -37.5130 154 -37.7526 155 -37.6525 156 -38.4106 157 -38.2193 158 -37.2951 159 -37.4280 160 -36.9738 161 -37.2944 162 -37.3393 163 -37.4335 164 -37.5870 165 -37.4502 166 -38.2893 167 -38.1193 168 -37.2576 169 -37.7249 170 -37.4163 171 -37.4382 172 -37.6304 173 -37.7302 174 -38.0373 175 -37.8728 176 -38.1767 177 -38.2705 178 -37.2746 179 -37.6829 180 -37.3790 181 -37.2083 182 -37.8885 183 -38.1174 184 -38.1927 185 -37.7582 186 -38.3324 187 -38.3705 188 -37.7200 189 -37.7705 190 -37.6124 191 -37.8224 192 -36.9072 193 -37.0647 194 -37.3580 195 -37.5997 196 -39.8483 197 -36.8460 E-fermi : -0.4155 XC(G=0): -7.3486 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9927 2.00000 2 -22.6641 2.00000 3 -22.6367 2.00000 4 -22.6258 2.00000 5 -22.5967 2.00000 6 -22.5814 2.00000 7 -22.5774 2.00000 8 -22.5420 2.00000 9 -22.4649 2.00000 10 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-15.0050 2.00000 61 -14.9817 2.00000 62 -14.7838 2.00000 63 -14.7544 2.00000 64 -14.7202 2.00000 65 -14.4209 2.00000 66 -14.3462 2.00000 67 -14.2862 2.00000 68 -14.2150 2.00000 69 -14.1973 2.00000 70 -14.1760 2.00000 71 -14.0838 2.00000 72 -14.0238 2.00000 73 -13.9852 2.00000 74 -13.9687 2.00000 75 -13.9287 2.00000 76 -13.8704 2.00000 77 -13.7172 2.00000 78 -13.6617 2.00000 79 -13.4970 2.00000 80 -13.3940 2.00000 81 -13.0407 2.00000 82 -12.9207 2.00000 83 -12.8815 2.00000 84 -12.7824 2.00000 85 -12.6611 2.00000 86 -12.5611 2.00000 87 -12.5441 2.00000 88 -12.5085 2.00000 89 -12.4459 2.00000 90 -12.2863 2.00000 91 -12.1707 2.00000 92 -11.9982 2.00000 93 -11.9617 2.00000 94 -11.7390 2.00000 95 -11.6944 2.00000 96 -11.6197 2.00000 97 -11.4649 2.00000 98 -11.4504 2.00000 99 -11.3321 2.00000 100 -11.2033 2.00000 101 -11.1609 2.00000 102 -11.0742 2.00000 103 -11.0428 2.00000 104 -10.9903 2.00000 105 -10.9693 2.00000 106 -10.8939 2.00000 107 -10.8303 2.00000 108 -10.6902 2.00000 109 -10.6494 2.00000 110 -10.5742 2.00000 111 -10.5498 2.00000 112 -10.5260 2.00000 113 -10.4225 2.00000 114 -10.3768 2.00000 115 -10.3330 2.00000 116 -10.2713 2.00000 117 -10.2648 2.00000 118 -10.2035 2.00000 119 -10.1868 2.00000 120 -10.1032 2.00000 121 -10.0607 2.00000 122 -10.0052 2.00000 123 -9.9238 2.00000 124 -9.8047 2.00000 125 -9.7118 2.00000 126 -9.5743 2.00000 127 -9.4763 2.00000 128 -9.4165 2.00000 129 -9.3338 2.00000 130 -9.2226 2.00000 131 -9.1724 2.00000 132 -9.1176 2.00000 133 -9.0944 2.00000 134 -9.0433 2.00000 135 -8.9513 2.00000 136 -8.8661 2.00000 137 -8.8185 2.00000 138 -8.8024 2.00000 139 -8.7922 2.00000 140 -8.7112 2.00000 141 -8.6962 2.00000 142 -8.4676 2.00000 143 -8.4027 2.00000 144 -8.3507 2.00000 145 -8.2866 2.00000 146 -8.1410 2.00000 147 -8.1033 2.00000 148 -8.0797 2.00000 149 -8.0147 2.00000 150 -7.9012 2.00000 151 -7.8625 2.00000 152 -7.8408 2.00000 153 -7.7963 2.00000 154 -7.7771 2.00000 155 -7.7051 2.00000 156 -7.6647 2.00000 157 -7.6212 2.00000 158 -7.5728 2.00000 159 -7.5252 2.00000 160 -7.4212 2.00000 161 -7.3914 2.00000 162 -7.3447 2.00000 163 -7.2992 2.00000 164 -7.2177 2.00000 165 -7.1950 2.00000 166 -7.1601 2.00000 167 -7.1383 2.00000 168 -7.1244 2.00000 169 -7.1149 2.00000 170 -7.0995 2.00000 171 -7.0556 2.00000 172 -7.0331 2.00000 173 -7.0185 2.00000 174 -6.9980 2.00000 175 -6.9616 2.00000 176 -6.9361 2.00000 177 -6.9085 2.00000 178 -6.8863 2.00000 179 -6.8529 2.00000 180 -6.8210 2.00000 181 -6.8125 2.00000 182 -6.7937 2.00000 183 -6.7473 2.00000 184 -6.7392 2.00000 185 -6.6919 2.00000 186 -6.6867 2.00000 187 -6.6592 2.00000 188 -6.6390 2.00000 189 -6.5910 2.00000 190 -6.5711 2.00000 191 -6.5237 2.00000 192 -6.4773 2.00000 193 -6.4594 2.00000 194 -6.4422 2.00000 195 -6.3978 2.00000 196 -6.3805 2.00000 197 -6.3762 2.00000 198 -6.3529 2.00000 199 -6.3344 2.00000 200 -6.2918 2.00000 201 -6.2661 2.00000 202 -6.2251 2.00000 203 -6.1961 2.00000 204 -6.1812 2.00000 205 -6.1464 2.00000 206 -6.1253 2.00000 207 -6.1054 2.00000 208 -6.0968 2.00000 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units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3802.66399 108.76344 -2926.61130 -186.47399 2263.88942 1134.97010 Hartree 6016.71737 9679.11022 6543.75623 -314.70369 1157.75273 218.76868 E(xc) -2772.22802 -2774.05884 -2771.65409 1.02089 5.79768 4.90120 Local -10846.19826-18510.51267-12304.03532 528.62188 -3350.70166 -1274.11943 n-local -1259.53010 -1258.26031 -1257.45075 -8.18406 0.17353 -5.20523 augment 137.11660 139.36978 140.91347 -0.37907 2.28593 0.25366 Kinetic 11609.68194 11701.85700 11657.89506 -17.72283 -81.89024 -75.04839 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -21.2900837 -17.9170048 -21.3723085 2.1791235 -2.6926140 4.5205934 in kB -13.8850550 -11.6851864 -13.9386807 1.4211898 -1.7560802 2.9482593 external PRESSURE = -13.1696407 kB Pullay stress = 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.5479665E-03 (-0.1072954E-01) number of electron 692.0000041 magnetization augmentation part 29.5008244 magnetization free energy = -0.142861581053E+04 energy without entropy= -0.142866646666E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 2) --------------------------------------- eigenvalue-minimisations : 1036 total energy-change (2. order) :-0.1748439E-03 (-0.2303588E-03) number of electron 692.0000041 magnetization augmentation part 29.5001679 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9793 0.9793 free energy = -0.142861598538E+04 energy without entropy= -0.142866663460E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 3) --------------------------------------- eigenvalue-minimisations : 1052 total energy-change (2. order) : 0.1232572E-04 (-0.6609031E-05) number of electron 692.0000041 magnetization augmentation part 29.5005192 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4743 0.9864 1.9623 free energy = -0.142861597305E+04 energy without entropy= -0.142866659911E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 4) --------------------------------------- eigenvalue-minimisations : 788 total energy-change (2. order) : 0.4368922E-06 (-0.3314756E-05) 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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 -3803.08456 109.31496 -2924.70029 -185.79307 2264.25250 1135.51805 Hartree 6016.89609 9679.66137 6545.04331 -314.08500 1158.03421 219.00094 E(xc) -2772.25400 -2774.08138 -2771.67408 1.02154 5.79733 4.90258 Local -10846.02994-18511.59623-12307.15849 527.29996 -3351.34160 -1274.86003 n-local -1259.53538 -1258.27999 -1257.47418 -8.18080 0.16699 -5.21139 augment 137.11096 139.36365 140.90712 -0.37933 2.28830 0.25262 Kinetic 11609.84536 11701.97749 11658.00659 -17.76079 -81.82114 -75.06052 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -21.2370740 -17.8257538 -21.2356381 2.1225209 -2.6234033 4.5422495 in kB -13.8504829 -11.6256739 -13.8495464 1.3842745 -1.7109420 2.9623831 external PRESSURE = -13.1085677 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.482E+02 -.131E+02 -.769E+02 0.517E+02 0.142E+02 0.791E+02 -.354E+01 -.113E+01 -.227E+01 -.157E-02 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0.91731 -0.004946 0.002126 0.002799 12.89735 1.89287 13.19599 0.002516 -0.004954 -0.002217 9.78601 3.38517 3.06836 -0.005307 0.000316 -0.000887 8.83397 4.03366 2.27309 -0.000257 -0.001339 0.011593 7.76968 4.71626 2.87107 0.006519 -0.002863 0.014425 7.64473 4.75684 4.25909 -0.008864 -0.001778 0.002427 8.59237 4.09243 5.05215 0.006252 -0.001495 -0.019136 9.65146 3.40700 4.46664 -0.010647 0.009335 -0.021878 5.40883 5.37846 5.43684 0.001748 -0.001531 -0.003953 5.13414 6.51770 6.38784 -0.003318 -0.002751 0.001216 6.24332 7.37138 6.37813 0.004199 0.007288 0.004800 7.18474 6.88539 5.34636 0.004036 -0.001221 -0.009308 6.39090 8.45135 7.24623 -0.006400 0.000891 0.000239 5.32182 8.65913 8.10665 0.007667 0.001633 -0.005518 4.16741 7.87446 8.06716 0.006088 -0.006146 -0.008639 4.04139 6.77089 7.21919 0.005455 -0.001218 -0.005570 3.16729 8.49752 8.98113 -0.005729 -0.001752 0.002205 5.12499 9.75787 9.08378 0.003556 -0.006923 -0.007336 3.06253 10.78666 10.06010 0.002858 0.003500 0.002915 1.69834 10.94125 9.79111 -0.002875 0.000585 -0.002389 1.02921 12.11059 10.14340 -0.001601 0.006845 -0.001058 1.73309 13.19089 10.68325 0.000079 0.000527 -0.000793 3.06231 12.99195 11.07340 -0.006738 0.001115 -0.004054 3.71989 11.79457 10.78792 0.000309 0.000941 -0.002530 1.49447 3.64591 10.09696 0.002633 -0.016268 -0.019965 0.09334 3.06855 10.24958 0.018153 0.015513 -0.016201 12.56820 3.59545 9.26079 0.006653 -0.002008 0.006246 12.96714 4.30740 8.18115 -0.009977 0.004102 0.005239 0.90604 4.52970 7.90358 -0.003231 -0.000940 -0.001308 1.86180 4.18749 8.79718 -0.008763 -0.003294 0.008823 11.08216 5.87773 7.96818 0.001572 0.014041 0.008631 10.87206 6.99976 7.04761 0.006143 0.004162 0.001241 11.51670 6.71008 5.83574 -0.001751 -0.006579 0.010946 12.30425 5.46474 6.02870 -0.000040 0.007159 -0.028320 11.39071 7.53273 4.71827 -0.002602 0.001592 0.005012 10.63192 8.68031 4.93085 0.005688 -0.002541 0.000276 10.10904 9.01614 6.18164 0.007360 -0.000667 -0.009278 10.18757 8.18314 7.28539 0.005809 -0.019225 0.003160 9.33313 10.26463 6.05312 -0.007345 0.000277 0.014634 10.10016 9.66349 3.95031 -0.002140 -0.000491 -0.013727 8.61310 11.69509 4.16920 0.018731 -0.011581 0.007034 7.82252 11.58175 3.02089 0.010522 0.009579 0.020270 7.03103 12.65304 2.60512 0.007075 0.006036 0.012019 7.03251 0.37031 3.35105 0.009877 -0.004383 0.003442 7.86651 0.49658 4.46797 0.001139 -0.004600 -0.000457 8.65778 12.90678 4.87287 -0.000382 -0.008048 -0.005642 5.58537 1.72800 1.95109 -0.001038 -0.002266 -0.002128 4.39696 2.45658 2.05729 0.003526 0.004061 0.004603 3.75460 2.86739 0.89191 -0.005260 0.009195 0.014008 4.27784 2.54733 13.17331 -0.011079 0.002999 0.012272 5.46206 1.81492 13.09152 0.007512 -0.002406 0.006518 6.13469 1.41137 0.70639 -0.006138 0.004511 0.002676 12.06969 6.88122 11.01330 0.001749 0.004715 -0.006987 3.38344 8.49807 1.85141 0.009518 -0.003520 -0.005933 6.18679 2.14848 8.88263 -0.004722 0.003461 -0.000911 8.40342 7.44243 12.41826 0.002661 -0.002016 -0.008758 13.38164 13.02013 4.42520 0.008338 -0.004117 0.010253 12.28263 1.05596 10.94839 0.000285 -0.005660 0.006796 6.71990 5.63232 4.92442 0.001678 0.001326 0.002310 3.76773 9.66565 9.51872 0.000415 -0.009592 0.000186 12.04841 5.03855 7.37610 -0.001511 0.008131 0.002777 9.30797 10.57637 4.69037 0.006698 -0.009186 0.002854 3.78600 11.09941 6.73874 0.010814 0.009348 0.010307 12.18077 4.86688 12.17493 0.005033 0.001305 0.001552 12.54329 8.98299 10.13610 -0.005306 -0.000139 -0.004741 3.08827 6.24580 2.45188 0.001518 0.002941 0.020096 3.32277 10.49328 0.61291 -0.006596 0.003902 -0.004418 12.25488 11.48147 12.72470 0.004219 -0.003488 0.010686 7.75829 1.04512 10.23740 0.002076 -0.007342 0.013077 4.80451 3.82969 8.02137 -0.000250 -0.008691 -0.007624 9.75231 5.74010 13.34301 0.012796 0.003620 0.007055 6.48999 8.42154 11.45143 0.007389 0.005987 -0.006692 10.92998 2.76624 2.61109 0.002506 0.003083 -0.010345 11.94027 11.29115 5.08228 -0.009538 -0.009967 -0.005969 1.50413 1.27095 4.61399 0.004400 -0.001410 -0.010861 10.35202 13.31313 10.35646 -0.012713 -0.000510 0.007340 2.25942 3.71436 11.06533 0.012155 -0.001406 0.008366 1.23463 1.01163 10.88286 -0.003510 -0.008035 0.006044 4.70684 4.43220 5.14780 0.000853 -0.017195 -0.011942 8.17637 7.44942 4.90483 0.005721 -0.006201 -0.006534 2.03063 8.09383 9.19794 -0.008409 0.004072 0.005260 5.93933 10.59539 9.42559 -0.012823 0.007284 -0.000498 6.20817 1.44379 3.15365 -0.009788 0.005324 -0.007537 10.53286 5.67813 9.05007 -0.004491 -0.006061 0.018751 13.05473 4.89732 5.25418 -0.012478 0.013272 -0.003662 8.77793 10.88491 6.95655 -0.007589 0.004191 0.021297 10.24541 9.67955 2.74309 0.000021 0.003878 -0.026565 1.35843 9.91322 11.98344 -0.006607 -0.007440 -0.004013 1.03998 5.26682 0.47106 0.004632 0.011425 0.005933 5.22464 10.36655 2.42813 -0.009174 -0.003359 -0.000781 5.39072 11.62051 4.56184 -0.002338 0.007507 0.008175 2.21991 9.20693 6.21162 0.009766 0.018851 -0.000231 2.06856 7.94145 4.07983 -0.000431 0.007247 -0.002309 6.50186 11.57230 6.73353 -0.002207 0.001682 -0.002595 7.52128 0.08686 7.75250 0.000651 0.001475 0.004566 3.60856 1.72099 8.54254 0.006468 -0.000926 0.003181 2.58321 13.15096 7.53148 0.000456 -0.001487 -0.004754 5.37654 6.19786 9.73643 0.011441 -0.008188 -0.004004 8.93161 3.29568 11.91606 -0.004262 0.006130 0.004449 10.28309 7.69395 0.77626 -0.001803 0.006316 -0.003274 12.02606 9.43348 0.85522 -0.007694 0.000591 0.008183 10.15584 11.48405 11.10183 0.008108 -0.001378 0.007969 8.41777 9.73669 10.98995 0.015128 0.001360 -0.002093 1.25037 11.85253 0.12925 -0.017353 -0.005811 0.012075 1.81046 12.53601 2.44367 -0.015053 0.003508 0.023233 11.07151 13.06572 3.26760 0.007856 0.003398 0.017090 10.51646 12.28314 0.99647 0.008853 -0.005285 0.006867 1.47768 1.83296 7.64404 -0.011717 -0.008759 0.005307 10.92293 12.22385 7.74590 0.006262 0.011811 0.004284 9.80473 1.11156 11.99853 0.015041 0.003160 -0.010465 9.16215 1.88652 0.69875 -0.000556 0.003069 -0.001184 13.28739 2.67300 1.63225 -0.013329 -0.000041 -0.000702 0.48653 1.85686 12.94535 -0.022124 -0.003015 -0.012435 8.96022 4.07218 1.19415 -0.008991 0.000431 0.002345 7.05072 5.25158 2.24881 0.000931 0.000482 0.005288 8.50548 4.13644 6.14096 0.007973 -0.001409 -0.024547 10.40091 2.90200 5.07891 -0.003660 0.003397 -0.024116 7.26515 9.10261 7.25444 -0.011758 -0.007036 -0.001693 3.14587 6.15331 7.20216 0.003720 0.002840 -0.002181 1.12286 10.14046 9.33439 -0.004334 -0.005189 -0.005514 13.43045 12.13420 9.98241 0.001784 0.000042 -0.003127 3.59126 0.32175 11.59227 -0.005680 -0.007781 -0.010879 4.75914 11.67504 11.08292 -0.007052 -0.004148 -0.009106 13.23113 3.36924 11.25815 0.003117 -0.003897 0.012355 11.51126 3.43060 9.46629 0.002346 0.001398 -0.002519 1.17937 5.00472 6.96140 0.000844 0.004177 -0.011787 2.91441 4.40292 8.61870 0.003533 -0.004989 -0.008219 11.82452 7.27969 3.74977 -0.011202 0.008555 0.011145 9.73630 8.43005 8.24682 0.002473 -0.001245 -0.000519 7.80239 10.64223 2.46918 -0.002171 0.001249 -0.000598 6.37984 12.53713 1.74032 -0.004868 0.002859 -0.005813 7.85008 1.43452 5.02007 0.002837 -0.011755 -0.004941 9.28506 13.00251 5.75764 -0.013592 -0.008178 -0.018797 4.00921 2.70629 3.04660 0.014253 -0.002982 -0.013291 2.83680 3.45281 0.97088 0.006750 -0.006130 -0.001868 5.88273 1.54036 12.12375 -0.011298 -0.003308 -0.000433 7.07152 0.86154 0.62815 0.003017 -0.002142 0.000352 11.29010 6.62750 10.39733 0.009366 0.002322 0.004882 3.75713 2.87317 12.27482 -0.002147 -0.001454 -0.006281 ----------------------------------------------------------------------------------- total drift: -0.030466 -0.039750 0.050392 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6159726137 eV energy without entropy= -1428.6666477155 energy(sigma->0) = -1428.63286431 d Force = 0.6742835E-03[ 0.506E-03, 0.843E-03] d Energy = 0.7126243E-03-0.383E-04 d Force =-0.2041969E+01[-0.204E+01,-0.204E+01] d Ewald =-0.2041968E+01-0.837E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000713 1 .order -0.000674 -0.000843 -0.000506 (g-gl).g = 0.290E-02 g.g = 0.357E-02 gl.gl = 0.437E-02 g(Force) = 0.357E-02 g(Stress)= 0.000E+00 ortho = 0.207E-03 gamma = 0.66387 trial = 0.22756 opt step = 0.56965 (harmonic = 0.56965) maximal distance =0.00356933 next E = -1428.616315 (d E = -0.00105) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.4735137E-04 (-0.2422941E-01) number of electron 692.0000043 magnetization augmentation part 29.5015466 magnetization free energy = -0.142861602040E+04 energy without entropy= -0.142866676592E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 2) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) :-0.3975124E-03 (-0.5169234E-03) number of electron 692.0000043 magnetization augmentation part 29.5007587 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9718 0.9718 free energy = -0.142861641791E+04 energy without entropy= -0.142866713858E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 3) --------------------------------------- eigenvalue-minimisations : 1060 total energy-change (2. order) : 0.2941830E-04 (-0.1426588E-04) number of electron 692.0000043 magnetization augmentation part 29.5012359 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4860 0.9888 1.9832 free energy = -0.142861638850E+04 energy without entropy= -0.142866709058E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 4) --------------------------------------- eigenvalue-minimisations : 988 total energy-change (2. order) : 0.2038578E-05 (-0.7565120E-05) number of electron 692.0000043 magnetization augmentation part 29.5012359 magnetization free energy = -0.142861638646E+04 energy without entropy= -0.142866716568E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1530 2 -55.2392 3 -55.2577 4 -57.1717 5 -55.1037 6 -55.3057 7 -55.3216 8 -55.2073 9 -57.2420 10 -57.2642 11 -55.3541 12 -54.4377 13 -54.3184 14 -55.8696 15 -54.3711 16 -54.4857 17 -55.6865 18 -54.2635 19 -54.3660 20 -55.4111 21 -54.4181 22 -54.2552 23 -57.4310 24 -55.5429 25 -55.5406 26 -57.4754 27 -55.4433 28 -55.5488 29 -55.5151 30 -55.3632 31 -57.4108 32 -57.4581 33 -55.3406 34 -54.1420 35 -54.0938 36 -55.4569 37 -53.9072 38 -54.1660 39 -55.5966 40 -54.1630 41 -54.3315 42 -55.2857 43 -54.2858 44 -54.1467 45 -57.3228 46 -55.3465 47 -55.4271 48 -57.3162 49 -55.2955 50 -55.5000 51 -55.2704 52 -55.2157 53 -56.9576 54 -57.5099 55 -55.3961 56 -54.2250 57 -54.3104 58 -55.7204 59 -54.1970 60 -54.2932 61 -56.0019 62 -54.4030 63 -54.5796 64 -55.4279 65 -54.6860 66 -54.5317 67 -57.2344 68 -55.4031 69 -55.4019 70 -57.2916 71 -55.2424 72 -55.3463 73 -55.3924 74 -55.3252 75 -57.3318 76 -57.1816 77 -55.3166 78 -54.1768 79 -54.2326 80 -55.7593 81 -54.1483 82 -54.1999 83 -56.4589 84 -55.0395 85 -55.0380 86 -56.0520 87 -55.1910 88 -54.6298 89 -57.8765 90 -55.6107 91 -55.6184 92 -57.7261 93 -55.4273 94 -55.4538 95 -55.4339 96 -55.4128 97 -57.3570 98 -57.3074 99 -55.4723 100 -54.5646 101 -54.4546 102 -55.8875 103 -54.3358 104 -54.5426 105 -55.4917 106 -53.8185 107 -53.8778 108 -53.6864 109 -54.0080 110 -54.0739 111 -70.2759 112 -70.6233 113 -70.9137 114 -70.8765 115 -70.7063 116 -70.5735 117 -70.6081 118 -70.7024 119 -71.1963 120 -70.8097 121 -77.2529 122 -75.8468 123 -75.8161 124 -75.9413 125 -76.0013 126 -76.8807 127 -76.1036 128 -76.1931 129 -76.1504 130 -76.1621 131 -77.3037 132 -76.0989 133 -75.9482 134 -75.5359 135 -75.7684 136 -77.1951 137 -75.8619 138 -76.0222 139 -76.0152 140 -75.8871 141 -77.1628 142 -76.6954 143 -76.4481 144 -76.0703 145 -75.9963 146 -37.9585 147 -38.1135 148 -37.6221 149 -37.6354 150 -37.7544 151 -37.7632 152 -37.4787 153 -37.5137 154 -37.7532 155 -37.6512 156 -38.4126 157 -38.2230 158 -37.2961 159 -37.4221 160 -36.9702 161 -37.2969 162 -37.3434 163 -37.4307 164 -37.5868 165 -37.4568 166 -38.2840 167 -38.1204 168 -37.2548 169 -37.7290 170 -37.4203 171 -37.4402 172 -37.6252 173 -37.7340 174 -38.0385 175 -37.8700 176 -38.1788 177 -38.2683 178 -37.2720 179 -37.6843 180 -37.3806 181 -37.2079 182 -37.8727 183 -38.1239 184 -38.1991 185 -37.7463 186 -38.3364 187 -38.3768 188 -37.7200 189 -37.7630 190 -37.6093 191 -37.8234 192 -36.9096 193 -37.0632 194 -37.3531 195 -37.6047 196 -39.8497 197 -36.8374 E-fermi : -0.4161 XC(G=0): -7.3484 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9915 2.00000 2 -22.6654 2.00000 3 -22.6387 2.00000 4 -22.6240 2.00000 5 -22.5879 2.00000 6 -22.5837 2.00000 7 -22.5772 2.00000 8 -22.5413 2.00000 9 -22.4669 2.00000 10 -22.4466 2.00000 11 -22.3980 2.00000 12 -22.3945 2.00000 13 -22.3493 2.00000 14 -22.2833 2.00000 15 -22.2270 2.00000 16 -22.1049 2.00000 17 -22.0915 2.00000 18 -21.9851 2.00000 19 -21.9364 2.00000 20 -21.8932 2.00000 21 -21.8802 2.00000 22 -21.8621 2.00000 23 -21.7984 2.00000 24 -21.7425 2.00000 25 -21.5131 2.00000 26 -20.2771 2.00000 27 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0.012777 3.32217 10.49316 0.61301 0.002481 0.032640 -0.007025 12.25511 11.48166 12.72590 -0.001477 -0.010242 0.015772 7.75771 1.04514 10.23818 0.008090 -0.018407 0.014262 4.80460 3.82947 8.02090 0.017218 -0.012325 0.010049 9.75236 5.74019 13.34324 0.005656 0.004444 -0.000834 6.49070 8.42148 11.45063 -0.001231 0.018594 -0.008282 10.92967 2.76635 2.60983 -0.010840 0.008947 -0.009395 11.93942 11.29172 5.08282 -0.007104 -0.010288 -0.007777 1.50434 1.27073 4.61456 -0.001846 -0.005640 -0.007961 10.35195 13.31309 10.35606 -0.013913 -0.001744 0.007269 2.25948 3.71347 11.06416 0.055042 0.001872 0.065697 1.23478 1.01136 10.88228 -0.003498 -0.007234 0.008946 4.70672 4.43196 5.14767 0.020982 0.006735 -0.006116 8.17643 7.44980 4.90480 -0.033600 -0.031051 0.010369 2.03047 8.09349 9.19798 0.003280 0.009116 0.003328 5.93906 10.59557 9.42481 -0.016850 0.003178 -0.000503 6.20856 1.44386 3.15332 -0.003499 0.000958 0.004263 10.53356 5.67860 9.05072 -0.006188 0.001707 0.013773 13.05413 4.89727 5.25504 0.000283 0.004844 -0.022040 8.77787 10.88473 6.95645 -0.003974 0.000256 0.013179 10.24543 9.67946 2.74293 0.000458 0.003154 -0.025999 1.35869 9.91318 11.98340 -0.006477 -0.011824 -0.000891 1.04028 5.26683 0.47192 0.004673 0.012630 0.006087 5.22412 10.36662 2.42752 -0.008242 -0.003046 0.000966 5.39107 11.62023 4.56156 0.002870 0.015425 0.009063 2.22002 9.20729 6.21187 0.001862 0.017741 0.009397 2.06842 7.94238 4.07968 -0.009199 -0.001499 -0.000712 6.50238 11.57257 6.73316 -0.007819 0.008049 0.001297 7.52139 0.08673 7.75333 0.000250 0.002975 0.004288 3.60872 1.72078 8.54319 0.004672 -0.000611 0.002112 2.58349 13.15101 7.53119 0.002091 -0.002521 -0.004479 5.37706 6.19788 9.73578 0.008953 -0.004638 -0.004905 8.93120 3.29564 11.91637 0.000588 0.003379 0.007776 10.28286 7.69386 0.77616 -0.003890 0.004552 -0.003106 12.02568 9.43352 0.85645 -0.017021 -0.001223 -0.000602 10.15675 11.48424 11.10208 0.008628 -0.008721 0.013247 8.41910 9.73662 10.98913 0.012313 0.001822 -0.003555 1.25072 11.85254 0.13109 -0.016362 -0.007747 0.005844 1.80986 12.53622 2.44582 -0.016634 0.002424 0.016790 11.07143 13.06581 3.26896 0.007008 0.004294 0.015843 10.51640 12.28332 0.99767 -0.000725 -0.006517 0.001685 1.47805 1.83281 7.64386 -0.019588 -0.013865 0.006522 10.92253 12.22398 7.74613 0.005503 0.011521 0.003993 9.80480 1.11100 11.99726 0.017988 0.005224 -0.007423 9.16196 1.88623 0.69746 -0.007216 0.003115 0.000418 13.28747 2.67248 1.63118 -0.011940 0.002704 0.005720 0.48584 1.85661 12.94399 -0.015446 -0.002246 -0.009330 8.95909 4.07263 1.19292 -0.010802 0.000398 0.018801 7.05047 5.25205 2.24924 -0.004239 0.004060 0.003465 8.50632 4.13618 6.14048 0.008804 -0.001798 -0.026367 10.40115 2.90197 5.07725 -0.007241 0.006263 -0.027599 7.26485 9.10248 7.25422 -0.006521 -0.003373 -0.002287 3.14565 6.15324 7.20199 0.005705 0.003966 -0.002522 1.12248 10.13990 9.33414 -0.000985 -0.000462 -0.003484 13.43028 12.13397 9.98195 0.000609 0.000984 -0.003082 3.59137 0.32133 11.59171 -0.006143 -0.005583 -0.010062 4.75898 11.67442 11.08225 -0.008307 -0.002007 -0.008804 13.23126 3.36947 11.25840 0.014541 -0.013024 -0.020790 11.51196 3.43094 9.46598 -0.013961 -0.002571 0.004107 1.17928 5.00470 6.96094 0.005151 0.010672 -0.025214 2.91501 4.40278 8.61778 -0.014659 -0.009242 -0.003240 11.82420 7.27930 3.74999 -0.007960 0.006378 0.005945 9.73605 8.43009 8.24684 -0.001182 0.000458 0.009428 7.80213 10.64205 2.46970 -0.000485 0.002058 0.001266 6.37989 12.53694 1.73963 0.006326 0.004595 0.010848 7.85005 1.43453 5.01951 0.002305 -0.016976 -0.007233 9.28456 13.00255 5.75815 -0.013182 -0.006998 -0.019215 4.00995 2.70641 3.04693 0.011664 -0.000601 -0.006718 2.83744 3.45291 0.97139 0.006722 -0.006696 -0.000256 5.88265 1.54004 12.12369 -0.018062 0.000491 0.009715 7.07088 0.86164 0.62840 0.016655 -0.009360 -0.001882 11.29090 6.62706 10.39734 0.003751 0.002772 -0.000111 3.75697 2.87281 12.27497 0.003702 -0.005723 0.012031 ----------------------------------------------------------------------------------- total drift: -0.027790 -0.048360 0.052229 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6163864574 eV energy without entropy= -1428.6671656757 energy(sigma->0) = -1428.63331286 d Force = 0.3470128E-03[-0.666E-04, 0.761E-03] d Energy = 0.4138438E-03-0.668E-04 d Force =-0.3071582E+01[-0.307E+01,-0.307E+01] d Ewald =-0.3071582E+01-0.716E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.4047481E-03 (-0.1012145E-01) number of electron 692.0000044 magnetization augmentation part 29.5020017 magnetization free energy = -0.142861679324E+04 energy without entropy= -0.142866754321E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 2) --------------------------------------- eigenvalue-minimisations : 996 total energy-change (2. order) :-0.1670777E-03 (-0.2127547E-03) number of electron 692.0000044 magnetization augmentation part 29.5015907 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9796 0.9796 free energy = -0.142861696032E+04 energy without entropy= -0.142866772709E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 3) --------------------------------------- eigenvalue-minimisations : 1044 total energy-change (2. order) : 0.1014798E-04 (-0.5866086E-05) number of electron 692.0000044 magnetization augmentation part 29.5017088 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4746 0.9727 1.9766 free energy = -0.142861695017E+04 energy without entropy= -0.142866768637E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 4) --------------------------------------- eigenvalue-minimisations : 764 total energy-change (2. order) :-0.1474109E-06 (-0.2879073E-05) number of electron 692.0000044 magnetization augmentation part 29.5017088 magnetization free energy = -0.142861695032E+04 energy without entropy= -0.142866774637E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1535 2 -55.2391 3 -55.2574 4 -57.1720 5 -55.1035 6 -55.3055 7 -55.3212 8 -55.2072 9 -57.2420 10 -57.2639 11 -55.3529 12 -54.4370 13 -54.3179 14 -55.8691 15 -54.3707 16 -54.4849 17 -55.6861 18 -54.2632 19 -54.3658 20 -55.4108 21 -54.4177 22 -54.2547 23 -57.4310 24 -55.5431 25 -55.5406 26 -57.4755 27 -55.4432 28 -55.5489 29 -55.5152 30 -55.3632 31 -57.4113 32 -57.4581 33 -55.3406 34 -54.1418 35 -54.0938 36 -55.4569 37 -53.9072 38 -54.1660 39 -55.5970 40 -54.1627 41 -54.3308 42 -55.2849 43 -54.2858 44 -54.1469 45 -57.3226 46 -55.3468 47 -55.4274 48 -57.3159 49 -55.2955 50 -55.5003 51 -55.2707 52 -55.2158 53 -56.9581 54 -57.5103 55 -55.3955 56 -54.2248 57 -54.3107 58 -55.7205 59 -54.1971 60 -54.2927 61 -56.0012 62 -54.4030 63 -54.5790 64 -55.4271 65 -54.6853 66 -54.5308 67 -57.2340 68 -55.4026 69 -55.4011 70 -57.2910 71 -55.2417 72 -55.3458 73 -55.3919 74 -55.3247 75 -57.3313 76 -57.1810 77 -55.3160 78 -54.1767 79 -54.2325 80 -55.7591 81 -54.1477 82 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-36.9696 161 -37.2969 162 -37.3454 163 -37.4324 164 -37.5866 165 -37.4572 166 -38.2856 167 -38.1213 168 -37.2565 169 -37.7297 170 -37.4214 171 -37.4423 172 -37.6250 173 -37.7330 174 -38.0397 175 -37.8699 176 -38.1801 177 -38.2689 178 -37.2715 179 -37.6847 180 -37.3812 181 -37.2086 182 -37.8715 183 -38.1235 184 -38.1966 185 -37.7449 186 -38.3371 187 -38.3770 188 -37.7177 189 -37.7618 190 -37.6106 191 -37.8252 192 -36.9119 193 -37.0653 194 -37.3532 195 -37.6038 196 -39.8508 197 -36.8363 E-fermi : -0.4160 XC(G=0): -7.3483 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9922 2.00000 2 -22.6655 2.00000 3 -22.6399 2.00000 4 -22.6245 2.00000 5 -22.5866 2.00000 6 -22.5833 2.00000 7 -22.5769 2.00000 8 -22.5411 2.00000 9 -22.4682 2.00000 10 -22.4463 2.00000 11 -22.3988 2.00000 12 -22.3963 2.00000 13 -22.3496 2.00000 14 -22.2838 2.00000 15 -22.2270 2.00000 16 -22.1045 2.00000 17 -22.0909 2.00000 18 -21.9849 2.00000 19 -21.9363 2.00000 20 -21.8930 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-184.06286 2265.25990 1136.56485 Hartree 6017.31810 9680.81606 6548.17685 -312.71866 1158.81916 219.48557 E(xc) -2772.31781 -2774.13679 -2771.72290 1.02324 5.79660 4.90526 Local -10845.58213-18513.93932-12314.76612 524.18393 -3353.11423 -1276.34250 n-local -1259.57076 -1258.34155 -1257.54785 -8.17886 0.15196 -5.22300 augment 137.10440 139.35309 140.89541 -0.37776 2.29218 0.25127 Kinetic 11610.31460 11702.30359 11658.28390 -17.82220 -81.66622 -75.08841 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -21.0328790 -17.5630484 -20.8856567 2.0468343 -2.4606471 4.5530474 in kB -13.7173101 -11.4543417 -13.6212941 1.3349129 -1.6047950 2.9694253 external PRESSURE = -12.9309820 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal 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12.27517 0.001691 -0.004962 0.013733 ----------------------------------------------------------------------------------- total drift: -0.025655 -0.048370 0.041762 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6169503213 eV energy without entropy= -1428.6677463668 energy(sigma->0) = -1428.63388234 d Force = 0.5251422E-03[ 0.424E-03, 0.626E-03] d Energy = 0.5638639E-03-0.387E-04 d Force =-0.1832807E+01[-0.183E+01,-0.183E+01] d Ewald =-0.1832807E+01-0.771E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000564 1 .order -0.000525 -0.000626 -0.000424 (g-gl).g = 0.447E-02 g.g = 0.392E-02 gl.gl = 0.357E-02 g(Force) = 0.392E-02 g(Stress)= 0.000E+00 ortho =-0.195E-03 gamma = 1.25446 trial = 0.17058 opt step = 0.52855 (harmonic = 0.52855) maximal distance =0.00458265 next E = -1428.617357 (d E = -0.00097) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.2381921E-03 (-0.4443938E-01) number of electron 692.0000048 magnetization augmentation part 29.5030734 magnetization free energy = -0.142861671198E+04 energy without entropy= -0.142866750259E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 2) --------------------------------------- eigenvalue-minimisations : 988 total energy-change (2. order) :-0.7262295E-03 (-0.9237252E-03) number of electron 692.0000048 magnetization augmentation part 29.5024810 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9822 0.9822 free energy = -0.142861743821E+04 energy without entropy= -0.142866822498E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 3) --------------------------------------- eigenvalue-minimisations : 1076 total energy-change (2. order) : 0.4762501E-04 (-0.2552856E-04) number of electron 692.0000048 magnetization augmentation part 29.5026815 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4849 0.9832 1.9866 free energy = -0.142861739059E+04 energy without entropy= -0.142866811836E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 4) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) : 0.2275701E-05 (-0.1199478E-04) number of electron 692.0000048 magnetization augmentation part 29.5028815 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3420 2.3042 0.8609 0.8609 free energy = -0.142861738831E+04 energy without entropy= -0.142866820551E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 5) --------------------------------------- eigenvalue-minimisations : 676 total energy-change (2. order) : 0.9659925E-06 (-0.2173810E-05) number of electron 692.0000048 magnetization augmentation part 29.5028815 magnetization free energy = -0.142861738734E+04 energy without entropy= -0.142866813026E+04 -------------------------------------------------------------------------------------------------------- average 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-------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3804.95028 111.45469 -2916.22251 -182.57864 2266.22901 1137.03308 Hartree 6017.51128 9681.71671 6550.83541 -311.70971 1159.70628 219.68131 E(xc) -2772.37347 -2774.18611 -2771.76631 1.02504 5.79579 4.90660 Local -10845.02946-18515.68688-12321.04698 521.73961 -3354.97059 -1277.01854 n-local -1259.61538 -1258.38984 -1257.61677 -8.17910 0.14738 -5.21836 augment 137.10173 139.34547 140.88499 -0.37691 2.29318 0.25223 Kinetic 11610.73238 11702.60246 11658.49876 -17.87945 -81.53638 -75.11428 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.8088239 -17.3291195 -20.6190312 2.0408333 -2.3353356 4.5220377 in kB -13.5711850 -11.3017769 -13.4474052 1.3309991 -1.5230688 2.9492013 external PRESSURE = -12.7734557 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are 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4.71724 2.87156 -0.004119 0.000073 -0.016015 7.64523 4.75657 4.25922 -0.023673 0.017176 0.005228 8.59385 4.09221 5.05034 -0.011232 0.006322 -0.009316 9.65121 3.40776 4.46253 0.019199 -0.016048 -0.000607 5.40878 5.37776 5.43685 0.018075 0.010356 -0.003479 5.13382 6.51683 6.38760 0.015244 0.006635 -0.005669 6.24294 7.37104 6.37848 0.010628 -0.015223 -0.022966 7.18506 6.88514 5.34638 -0.045334 -0.009763 0.025276 6.39034 8.45135 7.24552 -0.005290 -0.008562 -0.007431 5.32142 8.65927 8.10504 -0.018393 -0.004084 0.010203 4.16727 7.87398 8.06573 -0.010203 0.006495 0.005703 4.04107 6.77036 7.21807 -0.003767 0.001912 0.006396 3.16658 8.49697 8.98042 0.015326 -0.006398 -0.008844 5.12438 9.75780 9.08188 -0.005249 -0.003169 -0.004433 3.06192 10.78625 10.05864 -0.005237 -0.007371 -0.005362 1.69756 10.94033 9.78953 -0.005832 0.002196 -0.000581 1.02869 12.11018 10.14174 0.002133 -0.012448 -0.008488 1.73308 13.19009 10.68118 -0.004690 0.004554 0.005307 3.06206 12.99126 11.07159 -0.000397 -0.007251 -0.007281 3.71949 11.79402 10.78616 -0.005666 -0.007185 -0.006414 1.49504 3.64411 10.09424 0.064271 0.003531 0.060010 0.09475 3.06875 10.24772 -0.012212 -0.004805 0.064331 12.56972 3.59532 9.26063 -0.010051 0.007267 -0.013621 12.96696 4.30737 8.18079 0.015556 0.022779 -0.010478 0.90626 4.52936 7.90181 -0.014674 0.003239 0.003468 1.86204 4.18700 8.79570 0.032436 0.005657 -0.024851 11.08334 5.88050 7.97010 -0.001379 -0.037240 0.021114 10.87259 7.00079 7.04867 0.011338 -0.011108 0.011670 11.51674 6.71010 5.83689 -0.013627 0.018883 -0.004782 12.30293 5.46573 6.02942 -0.000717 -0.009765 0.019830 11.39054 7.53195 4.71908 -0.005932 0.004872 0.007692 10.63220 8.67973 4.93117 -0.003844 0.010531 -0.010503 10.10929 9.01580 6.18184 -0.002458 -0.003891 0.002818 10.18758 8.18270 7.28632 -0.007084 0.032167 -0.022984 9.33270 10.26402 6.05302 0.004876 -0.007088 0.019232 10.10023 9.66282 3.94958 0.002367 -0.002259 -0.018820 8.61425 11.69517 4.16998 0.003678 -0.020088 -0.001278 7.82302 11.58190 3.02250 -0.008364 -0.008302 -0.021830 7.03126 12.65278 2.60495 -0.000897 -0.017081 -0.017700 7.03327 0.36987 3.35016 -0.008760 0.017546 0.000932 7.86653 0.49593 4.46719 0.010163 0.001471 0.009724 8.65778 12.90683 4.87338 -0.003204 -0.012776 -0.013080 5.58568 1.72784 1.95150 0.000588 0.004420 0.001333 4.39847 2.45701 2.05892 -0.002562 0.001386 -0.015870 3.75549 2.86727 0.89430 -0.001763 0.006606 -0.017440 4.27690 2.54653 13.17524 0.008235 -0.002379 -0.022098 5.46161 1.81419 13.09204 -0.018170 0.011125 -0.005780 6.13385 1.41181 0.70677 0.017047 -0.017130 -0.004080 12.07106 6.88099 11.01358 0.005699 -0.018692 0.012511 3.38359 8.49804 1.85163 0.007528 0.011583 0.015763 6.18608 2.14854 8.88354 0.009120 0.002026 0.011584 8.40469 7.44252 12.41656 0.008456 0.003465 -0.005509 13.38131 13.02040 4.42781 0.001114 -0.008875 -0.003779 12.28301 1.05519 10.94735 -0.010803 -0.006483 0.000594 6.72059 5.63202 4.92534 0.000498 -0.021269 -0.006794 3.76729 9.66520 9.51720 -0.006490 -0.006525 0.005103 12.04762 5.03997 7.37763 0.014535 0.004605 -0.008197 9.30808 10.57543 4.69027 0.001937 0.003507 0.001822 3.78688 11.10087 6.73864 0.008491 -0.001684 0.002158 12.18346 4.86609 12.17617 -0.003317 0.010787 -0.008554 12.54473 8.98297 10.13737 -0.014824 0.008547 -0.018181 3.08644 6.24775 2.45556 0.000327 -0.018119 0.029958 3.32106 10.49377 0.61303 -0.007161 -0.008325 0.000215 12.25552 11.48176 12.72861 -0.006784 -0.013710 0.014033 7.75678 1.04472 10.24007 -0.013746 0.016923 0.000913 4.80519 3.82872 8.02025 -0.008936 0.004634 -0.013074 9.75261 5.74048 13.34364 0.005582 0.004549 -0.004152 6.49203 8.42183 11.44887 0.011234 0.003325 -0.006398 10.92879 2.76680 2.60715 -0.020891 0.010929 -0.014309 11.93760 11.29255 5.08367 0.000074 0.004739 -0.000021 1.50469 1.27017 4.61547 0.000469 -0.000609 -0.001897 10.35146 13.31297 10.35546 -0.001077 -0.001092 -0.002309 2.26101 3.71179 11.06359 -0.033049 -0.007932 -0.059231 1.23496 1.01064 10.88136 -0.009759 0.001326 0.006884 4.70702 4.43167 5.14725 -0.001615 -0.023526 -0.014856 8.17568 7.44973 4.90501 0.046157 0.013447 -0.024841 2.03022 8.09308 9.19815 -0.007684 0.001808 0.003247 5.93810 10.59601 9.42327 -0.006707 0.008717 -0.000590 6.20921 1.44401 3.15280 0.011859 -0.012351 0.014685 10.53477 5.67955 9.05235 -0.007916 0.012214 0.015082 13.05298 4.89730 5.25616 0.012108 -0.005877 -0.041521 8.77764 10.88440 6.95658 -0.006684 0.001855 0.013122 10.24550 9.67936 2.74196 -0.004263 0.000601 0.016418 1.35904 9.91280 11.98331 -0.005158 -0.012866 0.002832 1.04099 5.26715 0.47375 0.003978 0.010091 0.007764 5.22290 10.36668 2.42636 -0.006863 -0.002780 0.004384 5.39182 11.62007 4.56125 -0.003397 0.011090 0.007083 2.22029 9.20842 6.21261 0.001722 0.018796 0.005939 2.06791 7.94417 4.07938 -0.014355 -0.004700 0.005391 6.50317 11.57330 6.73247 -0.007462 0.007021 0.003251 7.52160 0.08655 7.75505 -0.005595 0.005144 0.003535 3.60914 1.72037 8.54451 0.001258 -0.002689 -0.000432 2.58410 13.15103 7.53051 -0.001081 -0.004349 -0.003131 5.37830 6.19779 9.73438 -0.001128 0.006672 -0.009564 8.93044 3.29564 11.91716 0.005525 0.000680 0.011391 10.28233 7.69382 0.77588 -0.005897 0.003014 -0.002550 12.02450 9.43358 0.85883 -0.022800 -0.004302 -0.005709 10.15874 11.48437 11.10289 0.009196 -0.015822 0.017933 8.42200 9.73652 10.98745 0.011514 0.002399 -0.002614 1.25099 11.85236 0.13479 -0.001605 -0.014870 -0.016050 1.80827 12.53668 2.45040 0.008144 0.001434 0.012946 11.07146 13.06609 3.27200 0.007508 0.003215 0.006231 10.51626 12.28352 1.00002 -0.002273 -0.007571 -0.001308 1.47826 1.83218 7.64368 -0.009614 -0.005518 0.007135 10.92189 12.22452 7.74669 0.003044 0.010486 0.003429 9.80539 1.11006 11.99460 0.002752 -0.001251 -0.018276 9.16141 1.88573 0.69496 -0.014419 0.004257 0.002436 13.28732 2.67154 1.62926 -0.010591 0.007013 0.015035 0.48412 1.85605 12.94111 0.012103 -0.001781 -0.006996 8.95662 4.07352 1.19103 -0.012801 0.001613 0.026683 7.04989 5.25307 2.25015 -0.003670 0.003006 0.006666 8.50818 4.13562 6.13887 0.009781 -0.002857 -0.011091 10.40143 2.90207 5.07333 -0.002741 0.004139 -0.024146 7.26412 9.10215 7.25374 0.005909 0.006083 -0.002813 3.14537 6.15321 7.20160 0.001202 -0.000215 -0.003843 1.12172 10.13880 9.33356 0.003690 0.006917 -0.000449 13.42997 12.13355 9.98097 -0.000928 0.003136 -0.002623 3.59143 0.32035 11.59038 -0.004169 0.003466 -0.005649 4.75846 11.67316 11.08072 0.000463 0.001055 -0.004745 13.23191 3.36957 11.25835 0.025735 -0.015535 -0.041808 11.51297 3.43153 9.46549 -0.012151 -0.005248 0.009052 1.17925 5.00493 6.95940 -0.001319 -0.002022 0.000082 2.91581 4.40228 8.61593 -0.037356 -0.013850 0.003435 11.82336 7.27870 3.75056 -0.005031 0.003240 0.002980 9.73553 8.43016 8.24710 0.002749 -0.002466 0.004197 7.80162 10.64173 2.47073 0.002568 0.016604 0.011903 6.38014 12.53671 1.73857 0.019204 0.002954 0.029794 7.85005 1.43413 5.01824 0.001866 -0.003632 0.003259 9.28326 13.00244 5.75864 0.000363 -0.002202 -0.002102 4.01166 2.70664 3.04739 0.002556 0.006347 0.020908 2.83884 3.45294 0.97239 -0.019295 0.009096 0.007228 5.88205 1.53943 12.12380 -0.017647 0.000073 0.011900 7.07007 0.86161 0.62883 0.016454 -0.007508 -0.001627 11.29254 6.62629 10.39737 -0.007968 -0.000313 -0.007433 3.75675 2.87198 12.27557 -0.002657 -0.003087 0.016685 ----------------------------------------------------------------------------------- total drift: -0.026178 -0.046824 0.050723 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6173873447 eV energy without entropy= -1428.6681302567 energy(sigma->0) = -1428.63430165 d Force = 0.3926541E-03[-0.105E-03, 0.890E-03] d Energy = 0.4370234E-03-0.444E-04 d Force =-0.3847463E+01[-0.385E+01,-0.385E+01] d Ewald =-0.3847463E+01 0.114E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.3855676E-03 (-0.1595629E-01) number of electron 692.0000050 magnetization augmentation part 29.5035819 magnetization free energy = -0.142861777388E+04 energy without entropy= -0.142866850127E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 2) --------------------------------------- eigenvalue-minimisations : 988 total energy-change (2. order) :-0.2699845E-03 (-0.3345538E-03) number of electron 692.0000050 magnetization augmentation part 29.5035013 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9749 0.9749 free energy = -0.142861804386E+04 energy without entropy= -0.142866878053E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 3) --------------------------------------- eigenvalue-minimisations : 1068 total energy-change (2. order) : 0.1557656E-04 (-0.8376115E-05) number of electron 692.0000050 magnetization augmentation part 29.5034994 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4697 0.9661 1.9733 free energy = -0.142861802829E+04 energy without entropy= -0.142866869376E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 4) --------------------------------------- eigenvalue-minimisations : 908 total energy-change (2. order) :-0.7173367E-07 (-0.3954186E-05) number of electron 692.0000050 magnetization augmentation part 29.5034994 magnetization free energy = -0.142861802836E+04 energy without entropy= -0.142866873283E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2389 3 -55.2568 4 -57.1728 5 -55.1033 6 -55.3052 7 -55.3208 8 -55.2071 9 -57.2426 10 -57.2632 11 -55.3515 12 -54.4363 13 -54.3182 14 -55.8692 15 -54.3713 16 -54.4845 17 -55.6859 18 -54.2629 19 -54.3654 20 -55.4099 21 -54.4171 22 -54.2540 23 -57.4308 24 -55.5432 25 -55.5405 26 -57.4764 27 -55.4431 28 -55.5489 29 -55.5152 30 -55.3629 31 -57.4119 32 -57.4577 33 -55.3392 34 -54.1401 35 -54.0921 36 -55.4555 37 -53.9060 38 -54.1652 39 -55.5962 40 -54.1609 41 -54.3277 42 -55.2804 43 -54.2842 44 -54.1458 45 -57.3213 46 -55.3469 47 -55.4277 48 -57.3149 49 -55.2953 50 -55.5005 51 -55.2708 52 -55.2155 53 -56.9578 54 -57.5101 55 -55.3919 56 -54.2223 57 -54.3101 58 -55.7201 59 -54.1966 60 -54.2898 61 -55.9994 62 -54.4015 63 -54.5764 64 -55.4244 65 -54.6828 66 -54.5274 67 -57.2351 68 -55.4035 69 -55.4012 70 -57.2927 71 -55.2417 72 -55.3459 73 -55.3922 74 -55.3247 75 -57.3305 76 -57.1805 77 -55.3143 78 -54.1761 79 -54.2320 80 -55.7586 81 -54.1464 82 -54.1976 83 -56.4571 84 -55.0425 85 -55.0382 86 -56.0521 87 -55.1927 88 -54.6323 89 -57.8792 90 -55.6131 91 -55.6201 92 -57.7272 93 -55.4287 94 -55.4566 95 -55.4365 96 -55.4147 97 -57.3600 98 -57.3113 99 -55.4712 100 -54.5627 101 -54.4546 102 -55.8867 103 -54.3336 104 -54.5411 105 -55.4894 106 -53.8163 107 -53.8754 108 -53.6843 109 -54.0063 110 -54.0714 111 -70.2781 112 -70.6221 113 -70.9137 114 -70.8783 115 -70.7013 116 -70.5713 117 -70.6046 118 -70.6990 119 -71.1971 120 -70.8116 121 -77.2558 122 -75.8464 123 -75.8175 124 -75.9438 125 -75.9989 126 -76.8809 127 -76.1021 128 -76.1964 129 -76.1521 130 -76.1600 131 -77.3008 132 -76.0992 133 -75.9493 134 -75.5382 135 -75.7569 136 -77.1952 137 -75.8656 138 -76.0286 139 -76.0153 140 -75.8872 141 -77.1629 142 -76.6982 143 -76.4494 144 -76.0747 145 -75.9997 146 -37.9579 147 -38.1147 148 -37.6202 149 -37.6301 150 -37.7515 151 -37.7629 152 -37.4805 153 -37.5109 154 -37.7530 155 -37.6532 156 -38.4174 157 -38.2240 158 -37.2955 159 -37.4215 160 -36.9700 161 -37.2966 162 -37.3475 163 -37.4365 164 -37.5858 165 -37.4557 166 -38.2928 167 -38.1251 168 -37.2597 169 -37.7290 170 -37.4220 171 -37.4470 172 -37.6261 173 -37.7296 174 -38.0424 175 -37.8710 176 -38.1839 177 -38.2719 178 -37.2698 179 -37.6849 180 -37.3823 181 -37.2099 182 -37.8743 183 -38.1220 184 -38.1881 185 -37.7461 186 -38.3391 187 -38.3764 188 -37.7124 189 -37.7608 190 -37.6143 191 -37.8287 192 -36.9169 193 -37.0709 194 -37.3539 195 -37.6014 196 -39.8523 197 -36.8360 E-fermi : -0.4150 XC(G=0): -7.3479 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9953 2.00000 2 -22.6665 2.00000 3 -22.6447 2.00000 4 -22.6260 2.00000 5 -22.5884 2.00000 6 -22.5848 2.00000 7 -22.5772 2.00000 8 -22.5412 2.00000 9 -22.4698 2.00000 10 -22.4459 2.00000 11 -22.4032 2.00000 12 -22.3960 2.00000 13 -22.3498 2.00000 14 -22.2876 2.00000 15 -22.2262 2.00000 16 -22.1045 2.00000 17 -22.0904 2.00000 18 -21.9866 2.00000 19 -21.9366 2.00000 20 -21.8924 2.00000 21 -21.8815 2.00000 22 -21.8717 2.00000 23 -21.7981 2.00000 24 -21.7419 2.00000 25 -21.4845 2.00000 26 -20.2795 2.00000 27 -19.9479 2.00000 28 -19.8864 2.00000 29 -19.8782 2.00000 30 -19.7647 2.00000 31 -19.7305 2.00000 32 -19.7234 2.00000 33 -19.6912 2.00000 34 -19.6476 2.00000 35 -19.3859 2.00000 36 -18.1708 2.00000 37 -18.1038 2.00000 38 -17.9691 2.00000 39 -17.9318 2.00000 40 -17.7516 2.00000 41 -17.2878 2.00000 42 -17.1291 2.00000 43 -17.1126 2.00000 44 -16.9825 2.00000 45 -16.9043 2.00000 46 -16.8429 2.00000 47 -16.7637 2.00000 48 -16.6885 2.00000 49 -16.5927 2.00000 50 -16.4229 2.00000 51 -16.0268 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 -3805.40084 111.90155 -2913.84742 -181.85823 2267.21081 1137.27549 Hartree 6017.70987 9682.07703 6552.38140 -311.02873 1160.26588 219.61768 E(xc) -2772.40686 -2774.21586 -2771.79229 1.02498 5.79648 4.90818 Local -10844.86997-18516.47348-12324.81848 520.28295 -3356.46241 -1277.13167 n-local -1259.65683 -1258.44152 -1257.68341 -8.18901 0.14618 -5.22343 augment 137.10180 139.34292 140.87799 -0.37343 2.29235 0.25145 Kinetic 11611.02505 11702.79495 11658.60280 -17.82924 -81.51630 -75.12737 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.6834106 -17.2000289 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10.35126 13.31292 10.35521 -0.000120 -0.001661 -0.003442 2.26131 3.71107 11.06283 -0.011012 -0.004970 -0.035904 1.23495 1.01037 10.88107 -0.009805 0.003331 0.006531 4.70713 4.43135 5.14696 0.004317 -0.012579 -0.010691 8.17580 7.44983 4.90487 0.020725 0.000759 -0.013081 2.03006 8.09293 9.19824 0.000256 0.002028 -0.000183 5.93767 10.59625 9.42268 -0.004971 0.006417 -0.001780 6.20957 1.44396 3.15273 0.008674 -0.006714 0.015585 10.53517 5.68002 9.05312 -0.009102 0.009996 0.016291 13.05264 4.89725 5.25622 -0.000193 0.002511 -0.027568 8.77749 10.88429 6.95675 -0.005208 -0.000175 0.010708 10.24549 9.67932 2.74173 -0.003309 0.000160 0.009147 1.35913 9.91254 11.98330 -0.004439 -0.009956 0.002891 1.04130 5.26737 0.47452 0.002495 0.008262 0.007578 5.22237 10.36668 2.42595 -0.007567 -0.003193 0.007655 5.39208 11.62011 4.56119 -0.007653 0.006921 0.005421 2.22040 9.20903 6.21294 0.005237 0.020275 -0.000185 2.06758 7.94481 4.07931 -0.013821 -0.003719 0.007169 6.50341 11.57364 6.73223 -0.005214 0.004337 0.002793 7.52164 0.08652 7.75574 -0.005440 0.005495 0.002999 3.60932 1.72019 8.54501 -0.000983 -0.001227 -0.000330 2.58432 13.15100 7.53022 -0.004771 -0.004755 -0.002617 5.37876 6.19781 9.73376 -0.001359 0.008266 -0.008961 8.93020 3.29564 11.91756 0.003297 0.001518 0.009797 10.28207 7.69383 0.77575 -0.005547 0.000498 0.000410 12.02385 9.43356 0.85969 -0.016130 -0.004422 -0.000095 10.15958 11.48428 11.10337 0.009284 -0.009509 0.012824 8.42322 9.73650 10.98678 0.010182 0.002837 -0.003376 1.25107 11.85216 0.13607 -0.003248 -0.014413 -0.015883 1.80773 12.53688 2.45228 0.012632 0.000983 0.010621 11.07154 13.06623 3.27323 0.005767 0.003329 0.003746 10.51618 12.28352 1.00092 0.000107 -0.007454 -0.001188 1.47825 1.83189 7.64368 -0.002567 0.000292 0.007227 10.92168 12.22482 7.74694 0.000060 0.008350 0.002783 9.80564 1.10968 11.99342 -0.000200 -0.001613 -0.017218 9.16107 1.88558 0.69402 -0.009457 0.005161 0.000905 13.28717 2.67124 1.62866 -0.014368 0.006456 0.012714 0.48356 1.85582 12.93994 0.015991 -0.001413 -0.004248 8.95555 4.07388 1.19054 -0.011907 0.002280 0.017239 7.04963 5.25349 2.25056 -0.005018 0.003754 0.004681 8.50898 4.13538 6.13815 0.009369 -0.002761 -0.003891 10.40151 2.90215 5.07160 0.005999 -0.001515 -0.015814 7.26388 9.10207 7.25352 0.006335 0.006629 -0.002930 3.14527 6.15320 7.20141 -0.000832 -0.002206 -0.004374 1.12146 10.13843 9.33333 0.003830 0.007813 -0.000310 13.42984 12.13341 9.98057 -0.000887 0.003210 -0.002673 3.59142 0.32001 11.58981 -0.003584 0.005212 -0.004740 4.75826 11.67268 11.08009 0.002396 0.002092 -0.003728 13.23238 3.36947 11.25795 0.020612 -0.010194 -0.024720 11.51325 3.43171 9.46538 -0.009624 -0.004775 0.008749 1.17923 5.00500 6.95881 -0.004854 -0.006867 0.009953 2.91578 4.40197 8.61524 -0.025085 -0.010715 -0.000117 11.82300 7.27850 3.75080 -0.004299 0.001956 0.003150 9.73535 8.43017 8.24724 0.005069 -0.002252 -0.001808 7.80145 10.64176 2.47124 0.003024 0.012569 0.009314 6.38041 12.53664 1.73843 0.015753 0.000380 0.024698 7.85007 1.43395 5.01778 0.002482 0.002822 0.008910 9.28276 13.00238 5.75881 0.003954 -0.001446 0.001717 4.01235 2.70678 3.04776 0.001697 0.007209 0.021936 2.83921 3.45303 0.97284 -0.024617 0.012500 0.008565 5.88165 1.53920 12.12395 -0.016389 -0.000784 0.008786 7.06990 0.86152 0.62898 0.016395 -0.007408 -0.002376 11.29311 6.62599 10.39731 -0.007264 -0.000585 -0.005417 3.75664 2.87163 12.27596 -0.007314 -0.000628 0.011576 ----------------------------------------------------------------------------------- total drift: -0.021214 -0.052171 0.059261 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6180283579 eV energy without entropy= -1428.6687328289 energy(sigma->0) = -1428.63492985 d Force = 0.6096869E-03[ 0.448E-03, 0.771E-03] d Energy = 0.6410133E-03-0.313E-04 d Force =-0.2371410E+01[-0.237E+01,-0.237E+01] d Ewald =-0.2371409E+01-0.557E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000641 1 .order -0.000610 -0.000771 -0.000448 (g-gl).g = 0.428E-02 g.g = 0.446E-02 gl.gl = 0.392E-02 g(Force) = 0.446E-02 g(Stress)= 0.000E+00 ortho =-0.292E-03 gamma = 1.09413 trial = 0.18616 opt step = 0.44490 (harmonic = 0.44490) maximal distance =0.00449834 next E = -1428.618309 (d E = -0.00092) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.7824429E-04 (-0.3080830E-01) number of electron 692.0000052 magnetization augmentation part 29.5047359 magnetization free energy = -0.142861795004E+04 energy without entropy= -0.142866855251E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 2) --------------------------------------- eigenvalue-minimisations : 988 total energy-change (2. order) :-0.5050079E-03 (-0.6390120E-03) number of electron 692.0000052 magnetization augmentation part 29.5046936 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9879 0.9879 free energy = -0.142861845505E+04 energy without entropy= -0.142866907772E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 3) --------------------------------------- eigenvalue-minimisations : 1068 total energy-change (2. order) : 0.3031852E-04 (-0.1683307E-04) number of electron 692.0000052 magnetization augmentation part 29.5046199 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4626 0.9697 1.9555 free energy = -0.142861842473E+04 energy without entropy= -0.142866893322E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 4) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) : 0.5209440E-06 (-0.7537871E-05) number of electron 692.0000052 magnetization augmentation part 29.5046199 magnetization free energy = -0.142861842421E+04 energy without entropy= -0.142866897391E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1535 2 -55.2391 3 -55.2572 4 -57.1727 5 -55.1034 6 -55.3053 7 -55.3212 8 -55.2073 9 -57.2435 10 -57.2641 11 -55.3519 12 -54.4366 13 -54.3191 14 -55.8699 15 -54.3725 16 -54.4853 17 -55.6862 18 -54.2629 19 -54.3654 20 -55.4097 21 -54.4170 22 -54.2539 23 -57.4315 24 -55.5431 25 -55.5407 26 -57.4763 27 -55.4434 28 -55.5490 29 -55.5154 30 -55.3630 31 -57.4122 32 -57.4581 33 -55.3378 34 -54.1388 35 -54.0904 36 -55.4544 37 -53.9047 38 -54.1645 39 -55.5953 40 -54.1597 41 -54.3258 42 -55.2773 43 -54.2826 44 -54.1446 45 -57.3203 46 -55.3464 47 -55.4271 48 -57.3138 49 -55.2946 50 -55.5001 51 -55.2701 52 -55.2148 53 -56.9570 54 -57.5096 55 -55.3894 56 -54.2205 57 -54.3095 58 -55.7200 59 -54.1961 60 -54.2880 61 -55.9988 62 -54.3998 63 -54.5747 64 -55.4227 65 -54.6810 66 -54.5247 67 -57.2357 68 -55.4054 69 -55.4028 70 -57.2934 71 -55.2431 72 -55.3471 73 -55.3937 74 -55.3260 75 -57.3305 76 -57.1809 77 -55.3142 78 -54.1761 79 -54.2321 80 -55.7590 81 -54.1464 82 -54.1974 83 -56.4581 84 -55.0417 85 -55.0384 86 -56.0523 87 -55.1925 88 -54.6318 89 -57.8812 90 -55.6130 91 -55.6198 92 -57.7271 93 -55.4280 94 -55.4568 95 -55.4364 96 -55.4142 97 -57.3603 98 -57.3123 99 -55.4694 100 -54.5608 101 -54.4535 102 -55.8864 103 -54.3316 104 -54.5394 105 -55.4892 106 -53.8162 107 -53.8753 108 -53.6844 109 -54.0060 110 -54.0711 111 -70.2773 112 -70.6226 113 -70.9139 114 -70.8789 115 -70.6979 116 -70.5701 117 -70.6063 118 -70.6989 119 -71.1996 120 -70.8106 121 -77.2576 122 -75.8461 123 -75.8171 124 -75.9436 125 -76.0008 126 -76.8815 127 -76.1040 128 -76.1954 129 -76.1524 130 -76.1612 131 -77.3033 132 -76.0996 133 -75.9494 134 -75.5381 135 -75.7605 136 -77.1965 137 -75.8652 138 -76.0269 139 -76.0144 140 -75.8882 141 -77.1646 142 -76.7008 143 -76.4478 144 -76.0758 145 -76.0018 146 -37.9592 147 -38.1157 148 -37.6197 149 -37.6280 150 -37.7494 151 -37.7631 152 -37.4823 153 -37.5105 154 -37.7537 155 -37.6551 156 -38.4182 157 -38.2227 158 -37.2954 159 -37.4241 160 -36.9726 161 -37.2964 162 -37.3454 163 -37.4378 164 -37.5860 165 -37.4532 166 -38.2973 167 -38.1272 168 -37.2598 169 -37.7263 170 -37.4200 171 -37.4479 172 -37.6288 173 -37.7283 174 -38.0432 175 -37.8735 176 -38.1850 177 -38.2742 178 -37.2696 179 -37.6847 180 -37.3829 181 -37.2108 182 -37.8814 183 -38.1204 184 -38.1826 185 -37.7513 186 -38.3388 187 -38.3742 188 -37.7114 189 -37.7630 190 -37.6158 191 -37.8285 192 -36.9175 193 -37.0733 194 -37.3553 195 -37.6012 196 -39.8508 197 -36.8392 E-fermi : -0.4141 XC(G=0): -7.3477 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9967 2.00000 2 -22.6679 2.00000 3 -22.6469 2.00000 4 -22.6264 2.00000 5 -22.5924 2.00000 6 -22.5892 2.00000 7 -22.5787 2.00000 8 -22.5415 2.00000 9 -22.4673 2.00000 10 -22.4456 2.00000 11 -22.3996 2.00000 12 -22.3961 2.00000 13 -22.3492 2.00000 14 -22.2912 2.00000 15 -22.2251 2.00000 16 -22.1056 2.00000 17 -22.0917 2.00000 18 -21.9888 2.00000 19 -21.9372 2.00000 20 -21.8925 2.00000 21 -21.8808 2.00000 22 -21.8676 2.00000 23 -21.7982 2.00000 24 -21.7401 2.00000 25 -21.4943 2.00000 26 -20.2820 2.00000 27 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126 -9.5740 2.00000 127 -9.4761 2.00000 128 -9.4180 2.00000 129 -9.3326 2.00000 130 -9.2219 2.00000 131 -9.1738 2.00000 132 -9.1183 2.00000 133 -9.0943 2.00000 134 -9.0451 2.00000 135 -8.9515 2.00000 136 -8.8671 2.00000 137 -8.8188 2.00000 138 -8.8029 2.00000 139 -8.7930 2.00000 140 -8.7132 2.00000 141 -8.6975 2.00000 142 -8.4680 2.00000 143 -8.4033 2.00000 144 -8.3531 2.00000 145 -8.2854 2.00000 146 -8.1446 2.00000 147 -8.1070 2.00000 148 -8.0811 2.00000 149 -8.0158 2.00000 150 -7.9033 2.00000 151 -7.8648 2.00000 152 -7.8426 2.00000 153 -7.7975 2.00000 154 -7.7790 2.00000 155 -7.7070 2.00000 156 -7.6663 2.00000 157 -7.6228 2.00000 158 -7.5740 2.00000 159 -7.5270 2.00000 160 -7.4225 2.00000 161 -7.3937 2.00000 162 -7.3453 2.00000 163 -7.3001 2.00000 164 -7.2189 2.00000 165 -7.1953 2.00000 166 -7.1605 2.00000 167 -7.1408 2.00000 168 -7.1253 2.00000 169 -7.1188 2.00000 170 -7.1039 2.00000 171 -7.0572 2.00000 172 -7.0344 2.00000 173 -7.0206 2.00000 174 -7.0040 2.00000 175 -6.9630 2.00000 176 -6.9359 2.00000 177 -6.9109 2.00000 178 -6.8876 2.00000 179 -6.8545 2.00000 180 -6.8218 2.00000 181 -6.8141 2.00000 182 -6.7949 2.00000 183 -6.7488 2.00000 184 -6.7392 2.00000 185 -6.6923 2.00000 186 -6.6873 2.00000 187 -6.6601 2.00000 188 -6.6392 2.00000 189 -6.5912 2.00000 190 -6.5737 2.00000 191 -6.5245 2.00000 192 -6.4777 2.00000 193 -6.4609 2.00000 194 -6.4442 2.00000 195 -6.3976 2.00000 196 -6.3804 2.00000 197 -6.3768 2.00000 198 -6.3529 2.00000 199 -6.3353 2.00000 200 -6.2932 2.00000 201 -6.2675 2.00000 202 -6.2253 2.00000 203 -6.1975 2.00000 204 -6.1824 2.00000 205 -6.1454 2.00000 206 -6.1258 2.00000 207 -6.1038 2.00000 208 -6.0980 2.00000 209 -6.0483 2.00000 210 -6.0216 2.00000 211 -6.0047 2.00000 212 -5.9927 2.00000 213 -5.9506 2.00000 214 -5.9437 2.00000 215 -5.9154 2.00000 216 -5.9046 2.00000 217 -5.8905 2.00000 218 -5.8697 2.00000 219 -5.8481 2.00000 220 -5.8276 2.00000 221 -5.7972 2.00000 222 -5.7688 2.00000 223 -5.7541 2.00000 224 -5.7126 2.00000 225 -5.6903 2.00000 226 -5.6803 2.00000 227 -5.6370 2.00000 228 -5.6159 2.00000 229 -5.5766 2.00000 230 -5.5535 2.00000 231 -5.5295 2.00000 232 -5.5246 2.00000 233 -5.5165 2.00000 234 -5.4605 2.00000 235 -5.4489 2.00000 236 -5.4028 2.00000 237 -5.3809 2.00000 238 -5.3581 2.00000 239 -5.3302 2.00000 240 -5.3059 2.00000 241 -5.2845 2.00000 242 -5.2554 2.00000 243 -5.2458 2.00000 244 -5.2095 2.00000 245 -5.1993 2.00000 246 -5.1817 2.00000 247 -5.1157 2.00000 248 -5.1038 2.00000 249 -5.0914 2.00000 250 -5.0750 2.00000 251 -5.0571 2.00000 252 -5.0105 2.00000 253 -4.9825 2.00000 254 -4.9646 2.00000 255 -4.9406 2.00000 256 -4.9200 2.00000 257 -4.8568 2.00000 258 -4.8443 2.00000 259 -4.8179 2.00000 260 -4.7823 2.00000 261 -4.7688 2.00000 262 -4.7404 2.00000 263 -4.6951 2.00000 264 -4.6409 2.00000 265 -4.6325 2.00000 266 -4.5634 2.00000 267 -4.4901 2.00000 268 -4.3959 2.00000 269 -4.3510 2.00000 270 -4.3187 2.00000 271 -4.2938 2.00000 272 -4.1477 2.00000 273 -4.1414 2.00000 274 -4.1134 2.00000 275 -4.0820 2.00000 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0.486E+01 -.173E-02 0.874E-03 -.274E-02 ----------------------------------------------------------------------------------------------- 0.935E+01 0.450E+01 0.608E+02 0.135E-12 0.796E-12 0.739E-12 -.936E+01 -.453E+01 -.607E+02 -.652E-02 -.252E-01 0.945E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.60881 5.98848 11.93273 0.003691 -0.013395 0.010637 0.30108 6.68749 12.53651 -0.000831 -0.003167 0.001848 0.39101 7.96123 11.95732 -0.000593 0.017805 -0.005734 12.78536 8.07610 10.92230 0.010411 0.010941 -0.000833 1.31310 8.90596 12.39480 -0.013807 -0.016944 -0.012712 2.11874 8.49150 13.44848 0.003893 -0.002235 -0.001093 2.04124 7.20913 0.47257 -0.000870 -0.005379 -0.005193 1.13771 6.25464 0.02220 -0.015018 -0.001401 -0.012257 2.88579 7.17946 1.69303 0.021145 -0.003242 0.014998 3.00940 9.32197 0.75508 0.009392 0.001843 0.004157 3.64889 9.07506 3.12557 0.005938 0.003722 -0.006831 4.58577 10.09643 3.26627 0.017207 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----------------------------------------------------------------------------------- total drift: -0.014017 -0.056055 0.059930 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6184242104 eV energy without entropy= -1428.6689739060 energy(sigma->0) = -1428.63527411 d Force = 0.3251797E-03[ 0.271E-04, 0.623E-03] d Energy = 0.3958524E-03-0.707E-04 d Force =-0.3296486E+01[-0.330E+01,-0.330E+01] d Ewald =-0.3296487E+01 0.656E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.4773440E-03 (-0.8514206E-02) number of electron 692.0000054 magnetization augmentation part 29.5052732 magnetization free energy = -0.142861890208E+04 energy without entropy= -0.142866942944E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 2) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) :-0.1433490E-03 (-0.1832196E-03) number of electron 692.0000054 magnetization augmentation part 29.5054247 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9936 0.9936 free energy = -0.142861904542E+04 energy without entropy= -0.142866954714E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 3) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) : 0.1026245E-04 (-0.5578075E-05) number of electron 692.0000054 magnetization augmentation part 29.5053322 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4662 1.0229 1.9095 free energy = -0.142861903516E+04 energy without entropy= -0.142866952424E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 4) --------------------------------------- eigenvalue-minimisations : 620 total energy-change (2. order) : 0.9002979E-06 (-0.2168687E-05) number of electron 692.0000054 magnetization augmentation part 29.5053322 magnetization free energy = -0.142861903426E+04 energy without entropy= -0.142866949103E+04 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units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3806.00827 112.50161 -2908.81632 -180.03572 2269.55869 1137.20816 Hartree 6018.21789 9683.01502 6555.76430 -309.35679 1161.64068 219.02608 E(xc) -2772.47508 -2774.27764 -2771.84531 1.02555 5.79932 4.91093 Local -10844.91207-18518.02118-12332.92110 516.73387 -3360.04096 -1276.39263 n-local -1259.73816 -1258.54762 -1257.80070 -8.19481 0.13757 -5.24388 augment 137.10015 139.34001 140.86754 -0.37164 2.28932 0.25149 Kinetic 11611.55707 11703.21555 11658.80552 -17.79193 -81.49384 -75.13581 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.4440910 -16.9598590 -20.1316873 2.0085177 -2.1092284 4.6243389 in kB -13.3333120 -11.0609511 -13.1295672 1.3099234 -1.3756053 3.0159205 external PRESSURE = -12.5079434 kB Pullay stress = 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-0.002919 -0.003314 0.007302 7.76854 4.71793 2.87140 -0.006893 -0.001068 -0.010653 7.64481 4.75691 4.25926 0.003618 -0.002567 -0.021930 8.59464 4.09221 5.04836 -0.001557 -0.002080 -0.011588 9.65148 3.40789 4.45904 -0.004086 0.000025 -0.013040 5.40910 5.37705 5.43652 0.005087 -0.003377 -0.004406 5.13400 6.51636 6.38723 -0.001182 -0.004012 -0.005861 6.24304 7.37036 6.37796 -0.000288 0.001469 -0.006863 7.18485 6.88504 5.34665 0.006242 -0.007471 -0.009048 6.38965 8.45102 7.24469 0.000574 -0.000984 -0.003225 5.32059 8.65918 8.10407 -0.004167 -0.007204 0.000329 4.16665 7.87375 8.06479 -0.011081 0.001251 0.003991 4.04082 6.77006 7.21740 0.003109 -0.000614 0.000666 3.16628 8.49623 8.97965 -0.000716 -0.000285 0.001223 5.12370 9.75773 9.08031 -0.010733 0.005513 0.005851 3.06121 10.78560 10.05730 -0.006906 -0.012775 -0.006528 1.69676 10.93962 9.78826 0.001184 -0.002961 -0.000960 1.02834 12.10950 10.14016 -0.002304 0.001136 -0.002667 1.73286 13.18957 10.67979 -0.006411 -0.005834 0.001192 3.06180 12.99049 11.06990 0.000102 -0.003393 -0.003904 3.71896 11.79321 10.78450 -0.004775 -0.009452 -0.006125 1.49701 3.64283 10.09307 -0.009829 0.006794 -0.012123 0.09552 3.06861 10.24831 0.000709 -0.018468 -0.025781 12.57057 3.59555 9.26004 -0.007049 0.005580 0.002411 12.96738 4.30818 8.18027 0.012317 0.001720 0.010344 0.90620 4.52929 7.90066 0.012496 0.012796 -0.002657 1.86295 4.18669 8.79363 -0.017426 -0.014206 -0.003428 11.08413 5.88126 7.97229 -0.009173 -0.017288 -0.001128 10.87333 7.00132 7.05004 -0.006865 0.002011 0.014240 11.51627 6.71064 5.83785 -0.000074 -0.002634 0.005682 12.30221 5.46591 6.03027 0.003517 -0.002125 -0.000133 11.39010 7.53174 4.71986 -0.006596 0.009711 -0.002292 10.63227 8.67969 4.93099 -0.007277 0.008721 -0.005074 10.10935 9.01558 6.18185 -0.007901 0.008391 -0.002782 10.18741 8.18334 7.28634 0.002145 0.005832 0.002569 9.33252 10.26335 6.05372 0.001496 0.007421 0.002106 10.10028 9.66224 3.94878 -0.003312 0.005742 0.009919 8.61513 11.69445 4.17037 -0.020113 -0.005260 -0.015521 7.82318 11.58179 3.02302 -0.001691 -0.002861 -0.012953 7.03158 12.65217 2.60448 0.012592 0.004981 0.010407 7.03373 0.36986 3.34955 0.003830 -0.008539 0.002547 7.86686 0.49541 4.46678 0.006062 -0.007143 -0.002696 8.65773 12.90623 4.87326 0.002292 -0.008414 -0.003911 5.58607 1.72785 1.95170 0.012228 0.000146 0.001535 4.39948 2.45741 2.05967 -0.011902 0.005906 -0.006822 3.75604 2.86752 0.89530 -0.007041 0.007178 -0.016279 4.27641 2.54591 13.17597 0.002435 0.005561 -0.007107 5.46069 1.81398 13.09233 0.004607 -0.005751 0.007038 6.13372 1.41154 0.70695 0.007549 -0.011346 -0.010190 12.07236 6.88016 11.01423 0.005689 -0.001352 0.002539 3.38407 8.49851 1.85245 0.003484 0.005741 0.010282 6.18591 2.14860 8.88468 0.007007 -0.007380 0.003879 8.40596 7.44269 12.41498 0.001298 0.001149 -0.002961 13.38111 13.02019 4.42960 -0.004346 -0.006475 -0.007027 12.28285 1.05435 10.94667 -0.005399 0.002259 0.000817 6.72097 5.63116 4.92594 -0.004457 0.004674 0.001129 3.76671 9.66452 9.51624 -0.003177 -0.003733 0.002819 12.04772 5.04113 7.37849 0.018035 -0.012503 0.000968 9.30832 10.57474 4.69041 -0.000396 0.001096 0.008239 3.78795 11.10189 6.73867 0.006273 -0.007649 -0.003406 12.18529 4.86571 12.17681 -0.009327 -0.008417 -0.001708 12.54526 8.98297 10.13783 -0.008389 -0.008946 -0.001589 3.08499 6.24885 2.45939 -0.003267 0.001310 0.008747 3.31960 10.49432 0.61310 0.003244 0.006505 0.004207 12.25584 11.48144 12.73210 0.008701 -0.001165 -0.007394 7.75531 1.04463 10.24235 -0.003415 -0.000839 0.005394 4.80570 3.82802 8.01916 0.007003 0.001639 0.003391 9.75316 5.74098 13.34395 0.003910 0.006635 -0.008095 6.49392 8.42247 11.44656 0.005179 0.011715 -0.007452 10.92721 2.76761 2.60349 0.004324 0.000281 -0.008892 11.93546 11.29365 5.08470 -0.001553 0.001996 0.003490 1.50517 1.26955 4.61646 -0.004578 -0.004611 0.002942 10.35086 13.31277 10.35465 0.001106 -0.001627 -0.002149 2.26212 3.70960 11.06124 0.034011 0.000144 0.010257 1.23480 1.00990 10.88055 -0.008342 0.000909 0.004699 4.70748 4.43071 5.14630 0.007759 -0.005667 -0.007595 8.17591 7.44984 4.90462 0.001761 -0.009036 -0.004781 2.02985 8.09267 9.19838 0.000363 -0.002007 -0.002505 5.93676 10.59678 9.42143 -0.005304 0.002792 -0.005005 6.21034 1.44386 3.15275 -0.001152 0.001130 0.007708 10.53584 5.68107 9.05488 -0.001164 0.006312 0.003450 13.05176 4.89733 5.25623 0.001472 -0.002538 -0.025184 8.77716 10.88402 6.95717 0.002632 -0.009686 -0.001666 10.24544 9.67925 2.74126 -0.004469 -0.000926 0.017430 1.35926 9.91194 11.98332 -0.003374 -0.005832 0.003045 1.04193 5.26788 0.47617 -0.001538 0.004047 0.006331 5.22120 10.36664 2.42527 -0.003914 -0.001264 0.009118 5.39245 11.62020 4.56112 -0.009191 0.006191 0.003236 2.22076 9.21052 6.21352 0.004306 0.020146 -0.002931 2.06677 7.94609 4.07928 -0.012764 -0.002584 0.009029 6.50387 11.57435 6.73177 -0.003035 0.001767 0.002895 7.52164 0.08654 7.75717 0.000049 0.005954 0.002027 3.60963 1.71983 8.54603 -0.005084 0.003203 0.000851 2.58466 13.15089 7.52961 -0.006478 -0.004026 -0.001506 5.37968 6.19798 9.73240 0.003546 0.006551 -0.004377 8.92971 3.29568 11.91847 -0.003725 0.004041 0.004870 10.28148 7.69381 0.77554 -0.003970 -0.002245 0.005551 12.02244 9.43347 0.86154 -0.004999 -0.003782 0.009114 10.16141 11.48409 11.10440 0.008944 0.001276 0.004290 8.42579 9.73651 10.98537 0.008313 0.003249 -0.004036 1.25118 11.85159 0.13849 -0.011461 -0.010893 -0.008161 1.80685 12.53727 2.45618 0.008432 -0.000334 0.002935 11.07173 13.06655 3.27573 -0.001976 0.004687 0.002519 10.51607 12.28345 1.00272 -0.000977 -0.007865 -0.002229 1.47833 1.83139 7.64375 0.002862 0.005109 0.008007 10.92118 12.22549 7.74746 -0.001766 0.007011 0.000848 9.80609 1.10889 11.99083 0.000209 0.001564 -0.007200 9.16035 1.88535 0.69210 -0.004430 0.007010 -0.000487 13.28663 2.67069 1.62755 -0.020575 0.005523 0.007482 0.48269 1.85535 12.93756 0.014888 -0.000807 0.003110 8.95326 4.07465 1.18959 -0.009707 0.002611 0.002679 7.04902 5.25439 2.25142 -0.009883 0.006547 -0.003140 8.51071 4.13487 6.13676 0.008308 -0.002617 -0.000426 10.40189 2.90219 5.06806 0.015343 -0.007634 -0.004515 7.26350 9.10201 7.25306 0.000917 0.003109 -0.002968 3.14504 6.15311 7.20098 0.001069 -0.002402 -0.005141 1.12098 10.13780 9.33288 0.001743 0.006540 -0.001744 13.42957 12.13317 9.97972 -0.001491 0.002797 -0.003180 3.59136 0.31940 11.58863 -0.003140 0.005624 -0.004251 4.75792 11.67176 11.07878 0.000631 0.003671 -0.003633 13.23351 3.36924 11.25714 0.010635 -0.001306 0.007130 11.51375 3.43202 9.46526 -0.010451 -0.004024 0.008200 1.17907 5.00498 6.95789 -0.004453 -0.005609 0.008960 2.91563 4.40125 8.61380 -0.000761 -0.005275 -0.006568 11.82222 7.27810 3.75134 -0.000750 -0.001312 -0.001769 9.73509 8.43017 8.24740 0.004654 0.002082 -0.004361 7.80114 10.64190 2.47233 0.002778 -0.005849 -0.003203 6.38108 12.53647 1.73834 0.007796 -0.003145 0.014569 7.85014 1.43371 5.01704 0.003838 0.003853 0.012810 9.28186 13.00225 5.75924 0.006170 -0.002489 0.001383 4.01374 2.70717 3.04877 0.002210 0.006827 0.012646 2.83959 3.45341 0.97387 -0.019825 0.009415 0.006528 5.88069 1.53871 12.12431 -0.015690 -0.000910 0.004317 7.06976 0.86127 0.62925 0.019702 -0.009305 -0.005678 11.29418 6.62536 10.39716 -0.000715 -0.000170 0.002665 3.75626 2.87096 12.27678 -0.012308 0.002362 0.003813 ----------------------------------------------------------------------------------- total drift: -0.015722 -0.055033 0.052131 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6190342616 eV energy without entropy= -1428.6694910318 energy(sigma->0) = -1428.63585319 d Force = 0.5800358E-03[ 0.412E-03, 0.748E-03] d Energy = 0.6100513E-03-0.300E-04 d Force =-0.1727240E+01[-0.173E+01,-0.173E+01] d Ewald =-0.1727240E+01 0.317E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000610 1 .order -0.000580 -0.000748 -0.000412 (g-gl).g = 0.221E-02 g.g = 0.309E-02 gl.gl = 0.446E-02 g(Force) = 0.309E-02 g(Stress)= 0.000E+00 ortho = 0.105E-03 gamma = 0.49638 trial = 0.23791 opt step = 0.52923 (harmonic = 0.52923) maximal distance =0.00285035 next E = -1428.619256 (d E = -0.00083) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.7567076E-04 (-0.1275669E-01) number of electron 692.0000055 magnetization augmentation part 29.5060355 magnetization free energy = -0.142861911083E+04 energy without entropy= -0.142866965391E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 2) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) :-0.2142863E-03 (-0.2729188E-03) number of electron 692.0000055 magnetization augmentation part 29.5062630 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9833 0.9833 free energy = -0.142861932512E+04 energy without entropy= -0.142866982315E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 3) --------------------------------------- eigenvalue-minimisations : 1068 total energy-change (2. order) : 0.1630998E-04 (-0.7926032E-05) number of electron 692.0000055 magnetization augmentation part 29.5061946 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4690 1.0169 1.9211 free energy = -0.142861930881E+04 energy without entropy= -0.142866981297E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 4) --------------------------------------- eigenvalue-minimisations : 788 total energy-change (2. order) : 0.1803477E-05 (-0.3360188E-05) number of electron 692.0000055 magnetization augmentation part 29.5061946 magnetization free energy = -0.142861930701E+04 energy without entropy= -0.142866978582E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1515 2 -55.2392 3 -55.2571 4 -57.1715 5 -55.1030 6 -55.3058 7 -55.3218 8 -55.2071 9 -57.2454 10 -57.2657 11 -55.3512 12 -54.4356 13 -54.3179 14 -55.8691 15 -54.3716 16 -54.4852 17 -55.6859 18 -54.2632 19 -54.3651 20 -55.4098 21 -54.4178 22 -54.2550 23 -57.4304 24 -55.5431 25 -55.5409 26 -57.4761 27 -55.4441 28 -55.5494 29 -55.5158 30 -55.3631 31 -57.4123 32 -57.4591 33 -55.3377 34 -54.1375 35 -54.0893 36 -55.4558 37 -53.9035 38 -54.1637 39 -55.5973 40 -54.1612 41 -54.3266 42 -55.2782 43 -54.2830 44 -54.1456 45 -57.3210 46 -55.3458 47 -55.4268 48 -57.3149 49 -55.2943 50 -55.4995 51 -55.2690 52 -55.2136 53 -56.9556 54 -57.5099 55 -55.3890 56 -54.2200 57 -54.3091 58 -55.7208 59 -54.1958 60 -54.2882 61 -55.9991 62 -54.3993 63 -54.5741 64 -55.4223 65 -54.6807 66 -54.5241 67 -57.2348 68 -55.4041 69 -55.4014 70 -57.2939 71 -55.2420 72 -55.3463 73 -55.3929 74 -55.3252 75 -57.3309 76 -57.1805 77 -55.3146 78 -54.1765 79 -54.2329 80 -55.7594 81 -54.1473 82 -54.1978 83 -56.4614 84 -55.0412 85 -55.0393 86 -56.0533 87 -55.1935 88 -54.6326 89 -57.8835 90 -55.6136 91 -55.6199 92 -57.7292 93 -55.4285 94 -55.4574 95 -55.4365 96 -55.4146 97 -57.3584 98 -57.3107 99 -55.4666 100 -54.5584 101 -54.4504 102 -55.8820 103 -54.3292 104 -54.5379 105 -55.4853 106 -53.8148 107 -53.8753 108 -53.6809 109 -54.0040 110 -54.0687 111 -70.2707 112 -70.6231 113 -70.9137 114 -70.8812 115 -70.7023 116 -70.5735 117 -70.6062 118 -70.6988 119 -71.2020 120 -70.8091 121 -77.2562 122 -75.8468 123 -75.8179 124 -75.9474 125 -76.0033 126 -76.8850 127 -76.1020 128 -76.1948 129 -76.1511 130 -76.1617 131 -77.3076 132 -76.0994 133 -75.9479 134 -75.5356 135 -75.7669 136 -77.1967 137 -75.8653 138 -76.0311 139 -76.0163 140 -75.8871 141 -77.1579 142 -76.7017 143 -76.4551 144 -76.0725 145 -75.9986 146 -37.9591 147 -38.1168 148 -37.6227 149 -37.6316 150 -37.7547 151 -37.7640 152 -37.4811 153 -37.5135 154 -37.7562 155 -37.6541 156 -38.4133 157 -38.2187 158 -37.2935 159 -37.4237 160 -36.9727 161 -37.2955 162 -37.3403 163 -37.4310 164 -37.5893 165 -37.4557 166 -38.2929 167 -38.1227 168 -37.2512 169 -37.7272 170 -37.4188 171 -37.4435 172 -37.6274 173 -37.7315 174 -38.0384 175 -37.8709 176 -38.1793 177 -38.2697 178 -37.2720 179 -37.6856 180 -37.3826 181 -37.2082 182 -37.8863 183 -38.1243 184 -38.1965 185 -37.7544 186 -38.3429 187 -38.3779 188 -37.7196 189 -37.7618 190 -37.6085 191 -37.8234 192 -36.9100 193 -37.0645 194 -37.3517 195 -37.6028 196 -39.8418 197 -36.8371 E-fermi : -0.4140 XC(G=0): -7.3476 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9971 2.00000 2 -22.6684 2.00000 3 -22.6449 2.00000 4 -22.6252 2.00000 5 -22.6005 2.00000 6 -22.5838 2.00000 7 -22.5782 2.00000 8 -22.5378 2.00000 9 -22.4765 2.00000 10 -22.4449 2.00000 11 -22.4046 2.00000 12 -22.3982 2.00000 13 -22.3519 2.00000 14 -22.2964 2.00000 15 -22.2271 2.00000 16 -22.1032 2.00000 17 -22.0903 2.00000 18 -21.9807 2.00000 19 -21.9331 2.00000 20 -21.8961 2.00000 21 -21.8826 2.00000 22 -21.8724 2.00000 23 -21.7973 2.00000 24 -21.7445 2.00000 25 -21.5083 2.00000 26 -20.2870 2.00000 27 -19.9491 2.00000 28 -19.8898 2.00000 29 -19.8763 2.00000 30 -19.7680 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occupancy for first ion, spin component: 1 9.130 -4.360 -0.453 -0.030 -0.314 -0.106 -0.003 -0.070 -4.360 2.234 0.286 0.051 0.240 0.067 0.003 0.045 -0.453 0.286 1.886 -0.199 0.248 0.204 -0.039 0.035 -0.030 0.051 -0.199 1.400 0.209 -0.039 0.119 0.027 -0.314 0.240 0.248 0.209 1.526 0.035 0.027 0.130 -0.106 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006 -0.003 0.003 -0.039 0.119 0.027 -0.006 0.011 0.003 -0.070 0.045 0.035 0.027 0.130 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3805.98607 112.47763 -2906.69823 -179.03037 2270.76139 1136.71461 Hartree 6018.64209 9683.27813 6557.09966 -308.53212 1162.20319 218.54833 E(xc) -2772.50029 -2774.30106 -2771.86397 1.02593 5.80145 4.91187 Local 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0.008112 0.005352 12.25595 11.48129 12.73295 0.015728 0.004875 -0.011350 7.75491 1.04455 10.24299 -0.004499 0.003662 0.004425 4.80587 3.82788 8.01889 0.010421 -0.000300 0.006514 9.75339 5.74115 13.34398 -0.002409 0.009592 -0.012815 6.49445 8.42278 11.44589 0.006104 0.010457 -0.006705 10.92682 2.76782 2.60239 0.008856 0.000376 -0.001186 11.93488 11.29394 5.08500 0.001328 0.003776 0.002499 1.50534 1.26946 4.61671 -0.016955 -0.016878 0.006861 10.35071 13.31269 10.35439 0.002469 -0.000244 0.001356 2.26261 3.70902 11.06058 0.052375 0.003682 0.031203 1.23464 1.00976 10.88040 -0.005685 -0.003039 0.004488 4.70773 4.43049 5.14600 0.001997 -0.014278 -0.010216 8.17582 7.44969 4.90454 0.018947 -0.001107 -0.013455 2.02987 8.09259 9.19839 -0.011642 -0.006950 -0.000322 5.93637 10.59701 9.42091 -0.006048 0.002134 -0.004699 6.21067 1.44383 3.15289 -0.005833 0.002795 0.001311 10.53599 5.68154 9.05574 0.009370 0.003517 -0.017056 13.05124 4.89750 5.25616 0.024485 -0.021841 -0.045033 8.77700 10.88390 6.95741 0.009826 -0.017667 -0.012592 10.24540 9.67922 2.74107 -0.007565 -0.001282 0.039128 1.35928 9.91165 11.98335 -0.003274 -0.005584 0.002977 1.04217 5.26812 0.47688 -0.003920 0.002080 0.004932 5.22066 10.36658 2.42513 0.001906 0.001903 0.004923 5.39246 11.62024 4.56112 -0.003795 0.012502 0.003340 2.22099 9.21130 6.21366 -0.002991 0.017400 0.004296 2.06634 7.94655 4.07936 -0.012553 -0.003025 0.008198 6.50403 11.57462 6.73162 -0.004225 0.003148 0.003691 7.52159 0.08661 7.75774 0.006459 0.005956 0.001743 3.60970 1.71970 8.54642 -0.006238 0.006159 0.002102 2.58470 13.15079 7.52936 -0.002322 -0.002499 -0.001124 5.38002 6.19815 9.73181 0.009982 0.001840 0.000085 8.92952 3.29572 11.91889 -0.008621 0.005766 0.001288 10.28121 7.69377 0.77551 -0.002535 -0.000913 0.006248 12.02184 9.43339 0.86232 -0.002568 -0.002972 0.010518 10.16220 11.48401 11.10485 0.008337 0.003731 0.002113 8.42685 9.73654 10.98478 0.008484 0.003340 -0.003413 1.25117 11.85124 0.13927 -0.018172 -0.007533 0.000640 1.80670 12.53743 2.45775 -0.004396 -0.001294 -0.002846 11.07184 13.06671 3.27669 -0.008257 0.006200 0.004747 10.51606 12.28335 1.00340 -0.006631 -0.008196 -0.004105 1.47843 1.83128 7.64385 -0.002632 0.001020 0.008733 10.92095 12.22580 7.74768 0.001505 0.009251 -0.000523 9.80622 1.10857 11.98968 0.005791 0.006130 0.003435 9.16005 1.88532 0.69136 -0.006753 0.007714 0.000361 13.28624 2.67054 1.62721 -0.021703 0.005412 0.005117 0.48256 1.85515 12.93664 0.006890 -0.000543 0.007329 8.95228 4.07497 1.18926 -0.008385 0.001935 0.001111 7.04872 5.25479 2.25176 -0.013421 0.008640 -0.009213 8.51146 4.13464 6.13629 0.007729 -0.002524 -0.008626 10.40220 2.90212 5.06666 0.012049 -0.005550 -0.004825 7.26341 9.10205 7.25285 -0.006441 -0.002068 -0.002882 3.14491 6.15303 7.20076 0.006965 0.000841 -0.005283 1.12084 10.13764 9.33270 -0.000961 0.003582 -0.003785 13.42946 12.13312 9.97938 -0.002245 0.002130 -0.003764 3.59131 0.31924 11.58814 -0.003552 0.003300 -0.005257 4.75783 11.67144 11.07826 -0.004545 0.003811 -0.005193 13.23407 3.36912 11.25682 0.007139 0.000605 0.016705 11.51388 3.43211 9.46529 -0.015906 -0.003896 0.007908 1.17891 5.00484 6.95777 0.002083 0.004480 -0.009623 2.91550 4.40092 8.61320 0.007552 -0.004012 -0.008467 11.82189 7.27794 3.75158 0.002495 -0.003214 -0.008398 9.73506 8.43015 8.24737 0.000209 0.007011 0.002660 7.80106 10.64202 2.47280 0.001862 -0.021349 -0.014135 6.38143 12.53637 1.73847 0.005054 -0.002888 0.011497 7.85020 1.43373 5.01692 0.004409 -0.006519 0.007424 9.28160 13.00220 5.75947 0.002664 -0.005203 -0.005700 4.01428 2.70740 3.04939 0.004819 0.004730 -0.001501 2.83942 3.45373 0.97437 -0.004560 -0.000193 0.001687 5.88019 1.53850 12.12449 -0.017409 0.000333 0.004371 7.06987 0.86110 0.62932 0.022613 -0.011529 -0.008508 11.29453 6.62511 10.39708 0.005921 0.000910 0.008935 3.75598 2.87074 12.27713 -0.009852 0.001050 0.004575 ----------------------------------------------------------------------------------- total drift: -0.014155 -0.053394 0.051647 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6193070056 eV energy without entropy= -1428.6697858212 energy(sigma->0) = -1428.63613328 d Force = 0.2364795E-03[-0.314E-04, 0.504E-03] d Energy = 0.2727439E-03-0.363E-04 d Force =-0.2116346E+01[-0.212E+01,-0.212E+01] d Ewald =-0.2116345E+01-0.851E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.3336835E-03 (-0.1015829E-01) number of electron 692.0000056 magnetization augmentation part 29.5062211 magnetization free energy = -0.142861964249E+04 energy without entropy= -0.142867010076E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 2) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) :-0.1736296E-03 (-0.2194838E-03) number of electron 692.0000056 magnetization augmentation part 29.5062187 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9460 0.9460 free energy = -0.142861981612E+04 energy without entropy= -0.142867032378E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 3) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) : 0.1388721E-04 (-0.6134422E-05) number of electron 692.0000056 magnetization augmentation part 29.5061662 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4091 0.9469 1.8713 free energy = -0.142861980223E+04 energy without entropy= -0.142867024167E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 4) --------------------------------------- eigenvalue-minimisations : 812 total energy-change (2. order) : 0.9774158E-06 (-0.3281979E-05) number of electron 692.0000056 magnetization augmentation part 29.5061662 magnetization free energy = -0.142861980126E+04 energy without entropy= -0.142867028034E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1514 2 -55.2399 3 -55.2574 4 -57.1713 5 -55.1033 6 -55.3064 7 -55.3225 8 -55.2075 9 -57.2464 10 -57.2663 11 -55.3514 12 -54.4356 13 -54.3178 14 -55.8692 15 -54.3716 16 -54.4856 17 -55.6859 18 -54.2631 19 -54.3646 20 -55.4093 21 -54.4179 22 -54.2552 23 -57.4298 24 -55.5426 25 -55.5403 26 -57.4760 27 -55.4437 28 -55.5491 29 -55.5150 30 -55.3624 31 -57.4118 32 -57.4586 33 -55.3362 34 -54.1367 35 -54.0881 36 -55.4536 37 -53.9022 38 -54.1627 39 -55.5957 40 -54.1605 41 -54.3260 42 -55.2764 43 -54.2828 44 -54.1451 45 -57.3207 46 -55.3449 47 -55.4259 48 -57.3148 49 -55.2942 50 -55.4988 51 -55.2678 52 -55.2131 53 -56.9549 54 -57.5100 55 -55.3874 56 -54.2192 57 -54.3085 58 -55.7199 59 -54.1950 60 -54.2876 61 -55.9986 62 -54.3993 63 -54.5742 64 -55.4227 65 -54.6810 66 -54.5239 67 -57.2356 68 -55.4046 69 -55.4020 70 -57.2945 71 -55.2425 72 -55.3466 73 -55.3932 74 -55.3258 75 -57.3314 76 -57.1808 77 -55.3149 78 -54.1765 79 -54.2330 80 -55.7595 81 -54.1477 82 -54.1979 83 -56.4627 84 -55.0429 85 -55.0403 86 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-37.5887 165 -37.4550 166 -38.2931 167 -38.1225 168 -37.2507 169 -37.7281 170 -37.4188 171 -37.4417 172 -37.6282 173 -37.7320 174 -38.0382 175 -37.8686 176 -38.1795 177 -38.2700 178 -37.2732 179 -37.6856 180 -37.3822 181 -37.2078 182 -37.8844 183 -38.1236 184 -38.1994 185 -37.7534 186 -38.3411 187 -38.3774 188 -37.7204 189 -37.7628 190 -37.6070 191 -37.8232 192 -36.9081 193 -37.0638 194 -37.3532 195 -37.6012 196 -39.8410 197 -36.8395 E-fermi : -0.4139 XC(G=0): -7.3475 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9970 2.00000 2 -22.6683 2.00000 3 -22.6444 2.00000 4 -22.6264 2.00000 5 -22.6012 2.00000 6 -22.5850 2.00000 7 -22.5783 2.00000 8 -22.5407 2.00000 9 -22.4716 2.00000 10 -22.4475 2.00000 11 -22.4039 2.00000 12 -22.3970 2.00000 13 -22.3523 2.00000 14 -22.2927 2.00000 15 -22.2242 2.00000 16 -22.1048 2.00000 17 -22.0908 2.00000 18 -21.9856 2.00000 19 -21.9368 2.00000 20 -21.8944 2.00000 21 -21.8825 2.00000 22 -21.8703 2.00000 23 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9683.29250 6558.06766 -307.87837 1162.42835 218.30551 E(xc) -2772.51005 -2774.30823 -2771.86768 1.02625 5.80137 4.91359 Local -10845.25252-18518.29962-12338.81141 513.34396 -3362.18610 -1275.13806 n-local -1259.76487 -1258.58769 -1257.86588 -8.21110 0.13259 -5.25084 augment 137.09705 139.33628 140.86190 -0.37093 2.28544 0.25164 Kinetic 11611.86066 11703.43172 11658.87245 -17.75970 -81.50099 -75.15903 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.3574147 -16.8590140 -19.9088083 2.0533705 -2.0223551 4.6288686 in kB -13.2767830 -10.9951816 -12.9842091 1.3391757 -1.3189479 3.0188747 external PRESSURE = -12.4187246 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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-.183E+02 0.175E+02 -.129E+02 0.201E+02 -.224E+02 0.291E+01 -.182E+01 0.485E+01 -.117E-02 0.586E-03 -.171E-02 ----------------------------------------------------------------------------------------------- 0.920E+01 0.453E+01 0.606E+02 0.652E-12 -.501E-12 -.465E-12 -.921E+01 -.456E+01 -.605E+02 -.466E-03 -.185E-01 -.477E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.60998 5.98806 11.93367 -0.012051 -0.003612 -0.008261 0.30141 6.68743 12.53738 -0.004334 0.003731 -0.004411 0.39113 7.96138 11.95773 -0.003042 -0.007857 0.000196 12.78625 8.07609 10.92277 -0.011895 -0.012191 -0.003735 1.31288 8.90528 12.39498 0.013189 0.003767 0.006434 2.11883 8.49125 13.44911 0.006953 -0.000901 0.002450 2.04125 7.20914 0.47366 0.009932 -0.000366 0.003578 1.13737 6.25478 0.02301 0.006832 0.002736 0.007969 2.88632 7.17972 1.69486 0.000184 0.005277 -0.002006 3.00968 9.32225 0.75568 -0.000795 0.000693 -0.001911 3.64895 9.07581 3.12591 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----------------------------------------------------------------------------------- total drift: -0.016546 -0.048944 0.057526 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6198012575 eV energy without entropy= -1428.6702803381 energy(sigma->0) = -1428.63662762 d Force = 0.4670233E-03[ 0.291E-03, 0.643E-03] d Energy = 0.4942520E-03-0.272E-04 d Force =-0.1288764E+01[-0.129E+01,-0.129E+01] d Ewald =-0.1288765E+01 0.156E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000494 1 .order -0.000467 -0.000643 -0.000291 (g-gl).g = 0.326E-02 g.g = 0.292E-02 gl.gl = 0.309E-02 g(Force) = 0.292E-02 g(Stress)= 0.000E+00 ortho =-0.108E-03 gamma = 1.05536 trial = 0.22900 opt step = 0.41888 (harmonic = 0.41888) maximal distance =0.00232338 next E = -1428.619895 (d E = -0.00059) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.2767127E-04 (-0.6972181E-02) number of electron 692.0000057 magnetization augmentation part 29.5061798 magnetization free energy = -0.142861982991E+04 energy without entropy= -0.142867022468E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 2) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) :-0.1183272E-03 (-0.1505715E-03) number of electron 692.0000057 magnetization augmentation part 29.5062136 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9507 0.9507 free energy = -0.142861994823E+04 energy without entropy= -0.142867039737E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 3) --------------------------------------- eigenvalue-minimisations : 964 total energy-change (2. order) : 0.9169860E-05 (-0.4334747E-05) number of electron 692.0000057 magnetization augmentation part 29.5062136 magnetization free energy = -0.142861993906E+04 energy without entropy= -0.142867031883E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1507 2 -55.2408 3 -55.2578 4 -57.1712 5 -55.1034 6 -55.3066 7 -55.3225 8 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-0.005610 13.31596 0.96743 8.82922 -0.004595 -0.007565 -0.006152 12.15165 0.20413 8.80610 -0.003253 -0.003137 -0.002759 11.78284 12.89524 7.71543 -0.001864 0.005652 0.009892 11.45881 0.30802 10.10333 -0.006350 -0.007734 -0.023685 0.04837 1.49298 10.24416 -0.005532 -0.009458 0.015940 11.92240 1.47290 12.26305 0.002953 0.004409 0.022123 10.57324 1.48347 12.66389 -0.015908 -0.000147 -0.002838 10.20761 1.92826 0.39629 -0.003668 -0.005073 -0.015637 11.17664 2.39380 1.28678 0.001769 0.000794 -0.009758 12.52243 2.35793 0.91145 0.000637 -0.003755 -0.018361 12.89484 1.89137 13.19069 0.013870 0.001238 0.002044 9.78323 3.38655 3.05862 -0.005628 0.000788 0.002123 8.82930 4.03598 2.26797 -0.012778 0.004988 -0.015777 7.76780 4.71832 2.87073 -0.009641 0.001622 -0.009738 7.64474 4.75698 4.25823 -0.002359 0.000670 0.002554 8.59507 4.09210 5.04650 0.002547 -0.004980 0.003136 9.65144 3.40799 4.45616 0.010928 -0.008612 0.014283 5.40956 5.37641 5.43608 -0.012175 -0.007535 0.000155 5.13406 6.51584 6.38669 -0.006394 0.001168 0.001746 6.24311 7.36999 6.37729 -0.008721 0.004784 0.001461 7.18505 6.88463 5.34637 0.005424 -0.000480 -0.006212 6.38922 8.45074 7.24399 0.000240 0.005794 0.003845 5.31988 8.65877 8.10346 0.001047 0.004568 0.001645 4.16568 7.87364 8.06439 0.014173 -0.006443 -0.009274 4.04083 6.76986 7.21701 -0.005832 -0.010513 -0.006534 3.16604 8.49574 8.97923 -0.011093 0.000620 0.005313 5.12274 9.75797 9.07960 0.002765 -0.007317 -0.005470 3.06039 10.78456 10.05610 0.004179 0.002863 0.006742 1.69630 10.93900 9.78739 -0.007301 0.005357 -0.001869 1.02800 12.10913 10.13901 -0.003607 -0.002023 -0.000591 1.73241 13.18894 10.67895 -0.000484 0.002824 0.002158 3.06164 12.98982 11.06862 -0.004646 -0.002054 -0.002514 3.71838 11.79223 10.78314 0.003133 0.001238 -0.000113 1.49787 3.64237 10.09178 0.015905 -0.009154 0.039872 0.09603 3.06760 10.24747 0.005147 0.015278 -0.012809 12.57072 3.59595 9.25980 0.003802 -0.002780 0.009393 12.96826 4.30885 8.18038 0.002819 -0.007236 0.013466 0.90675 4.52991 7.89970 -0.019111 -0.010761 0.021290 1.86272 4.18581 8.79214 0.022488 -0.005095 0.012057 11.08420 5.88091 7.97361 0.001140 0.010883 -0.014367 10.87351 7.00172 7.05164 -0.000116 -0.004791 -0.017603 11.51594 6.71085 5.83876 -0.002171 0.004177 0.005424 12.30198 5.46585 6.03078 0.020681 -0.006797 -0.033803 11.38952 7.53208 4.72020 -0.000053 -0.009781 0.010496 10.63195 8.68011 4.93059 -0.002063 -0.007406 0.019563 10.10900 9.01588 6.18167 0.006060 -0.007717 0.007723 10.18740 8.18408 7.28652 0.008813 -0.008189 0.002085 9.33251 10.26324 6.05424 0.004157 0.001282 -0.020498 10.10016 9.66213 3.94882 -0.008934 0.010438 0.030352 8.61469 11.69378 4.16985 0.005848 -0.010640 0.017274 7.82322 11.58153 3.02276 0.005058 -0.002329 0.000229 7.03238 12.65211 2.60472 -0.001198 -0.001140 -0.008808 7.03426 0.36937 3.34929 0.003519 0.012211 0.013356 7.86731 0.49473 4.46629 0.010098 0.014309 0.018981 8.65781 12.90536 4.87295 0.002713 0.002963 0.003879 5.58684 1.72790 1.95183 -0.006260 0.007754 -0.003055 4.39966 2.45789 2.05980 0.008452 -0.000341 0.006581 3.75613 2.86799 0.89503 -0.025659 0.016515 0.025569 4.27626 2.54574 13.17613 -0.004927 0.008436 0.003775 5.46013 1.81367 13.09285 0.011747 -0.012728 -0.000694 6.13400 1.41082 0.70664 0.008355 -0.006508 0.015410 12.07346 6.87955 11.01478 -0.002689 0.004275 -0.009346 3.38456 8.49911 1.85350 0.000164 -0.004433 -0.010806 6.18615 2.14828 8.88561 -0.004683 -0.002730 -0.006995 8.40683 7.44287 12.41381 0.008606 0.013056 0.002506 13.38076 13.01972 4.43037 0.006518 0.005344 0.004030 12.28248 1.05392 10.94628 0.000090 0.011145 0.004830 6.72095 5.63088 4.92641 0.021169 -0.011364 -0.023468 3.76621 9.66392 9.51576 -0.004943 -0.003194 0.001979 12.04868 5.04126 7.37905 -0.010685 0.001292 0.003478 9.30849 10.57429 4.69093 -0.020312 0.022809 -0.016571 3.78892 11.10213 6.73852 0.008614 0.003305 0.006299 12.18600 4.86511 12.17711 0.005906 0.015420 -0.003528 12.54519 8.98250 10.13806 -0.002938 -0.013141 0.004773 3.08391 6.24961 2.46221 -0.001471 0.014629 -0.001296 3.31884 10.49498 0.61334 0.000772 -0.016138 0.009246 12.25644 11.48116 12.73402 0.016314 0.009545 -0.004071 7.75423 1.04451 10.24405 0.002087 -0.006941 0.010930 4.80634 3.82767 8.01862 -0.003794 0.003221 -0.008665 9.75371 5.74161 13.34377 0.010345 0.003978 -0.001737 6.49536 8.42345 11.44474 0.008709 0.007582 -0.008833 10.92642 2.76813 2.60071 0.006349 0.004497 0.010302 11.93404 11.29445 5.08552 -0.004723 -0.009113 -0.003906 1.50527 1.26898 4.61722 0.008154 0.001153 -0.012727 10.35054 13.31256 10.35401 -0.000921 -0.000573 0.005518 2.26442 3.70822 11.06020 -0.013490 -0.000615 -0.052096 1.23429 1.00950 10.88027 -0.000109 -0.007396 0.005801 4.70815 4.42985 5.14533 0.013738 0.002288 -0.003889 8.17608 7.44943 4.90416 -0.000008 -0.012276 -0.004934 2.02967 8.09232 9.19839 -0.003819 -0.005384 -0.002096 5.93566 10.59740 9.42003 -0.006246 0.004767 -0.004769 6.21105 1.44383 3.15314 -0.005367 -0.001413 -0.007641 10.53642 5.68234 9.05671 0.005056 -0.008800 -0.004752 13.05096 4.89731 5.25513 -0.025388 0.015261 0.010463 8.77695 10.88334 6.95750 -0.008122 0.004438 0.014988 10.24519 9.67915 2.74158 -0.003608 0.001256 -0.007935 1.35925 9.91110 11.98346 -0.002231 0.001323 0.000535 1.04247 5.26854 0.47805 -0.007685 -0.001981 0.003200 5.21989 10.36654 2.42501 0.010370 0.006692 -0.000657 5.39240 11.62056 4.56119 0.005269 0.022651 0.004353 2.22128 9.21285 6.21396 -0.005810 0.014683 0.003525 2.06542 7.94720 4.07965 -0.005349 0.003274 0.007657 6.50418 11.57510 6.73146 -0.003564 0.003094 0.003494 7.52165 0.08683 7.75864 0.012629 0.005686 0.000657 3.60969 1.71963 8.54705 -0.001693 0.004548 0.000989 2.58470 13.15059 7.52896 0.005446 0.002298 0.000157 5.38074 6.19844 9.73090 0.013236 -0.001178 0.002240 8.92906 3.29590 11.91956 -0.006826 0.002120 0.001769 10.28074 7.69369 0.77558 -0.001865 -0.000335 0.007733 12.02087 9.43321 0.86372 -0.000536 -0.000513 0.010081 10.16357 11.48396 11.10558 0.007576 0.004344 0.001381 8.42864 9.73666 10.98383 0.007247 0.001284 -0.002515 1.25078 11.85056 0.14047 -0.013491 -0.007174 0.001413 1.80638 12.53764 2.46007 -0.006600 -0.001912 -0.003620 11.07183 13.06707 3.27825 -0.007764 0.004220 -0.001208 10.51591 12.28304 1.00436 -0.004264 -0.007360 -0.002599 1.47852 1.83113 7.64418 -0.002201 0.000698 0.009330 10.92064 12.22645 7.74800 -0.000887 0.007303 -0.001350 9.80654 1.10821 11.98802 -0.000598 0.006155 0.007183 9.15946 1.88544 0.69023 -0.011291 0.009437 0.004179 13.28520 2.67041 1.62680 -0.017422 0.007156 0.004658 0.48250 1.85485 12.93540 -0.003229 -0.001257 0.010582 8.95062 4.07550 1.18878 -0.005665 0.000731 -0.005947 7.04800 5.25556 2.25210 -0.011508 0.006072 -0.012258 8.51275 4.13425 6.13540 0.005390 -0.001908 -0.012508 10.40293 2.90190 5.06443 0.002486 0.000790 -0.010158 7.26316 9.10208 7.25248 -0.007059 -0.002212 -0.002281 3.14485 6.15293 7.20033 0.005996 -0.001086 -0.005303 1.12060 10.13748 9.33235 -0.006694 -0.002743 -0.007737 13.42924 12.13307 9.97877 -0.002468 0.000906 -0.004352 3.59116 0.31906 11.58729 -0.004182 -0.000731 -0.006946 4.75761 11.67103 11.07736 -0.006674 0.002379 -0.006143 13.23506 3.36896 11.25668 0.009286 -0.002347 0.003682 11.51376 3.43215 9.46550 -0.002023 -0.000680 0.002936 1.17871 5.00472 6.95739 0.006076 0.009430 -0.017782 2.91545 4.40033 8.61212 -0.000955 -0.007696 -0.006040 11.82144 7.27764 3.75178 -0.000401 -0.001327 -0.001567 9.73504 8.43026 8.24737 -0.001000 0.010670 0.003554 7.80096 10.64176 2.47323 -0.000186 -0.023059 -0.019473 6.38208 12.53617 1.73890 -0.000119 -0.002810 0.004300 7.85038 1.43364 5.01689 0.005408 -0.016684 0.001974 9.28125 13.00201 5.75971 0.003188 -0.008744 -0.008481 4.01519 2.70785 3.05029 0.006304 0.002733 -0.016084 2.83908 3.45420 0.97516 0.001800 -0.003877 -0.002949 5.87906 1.53819 12.12485 -0.009011 -0.004706 -0.006735 7.07049 0.86061 0.62925 0.008332 -0.004560 -0.009649 11.29518 6.62476 10.39714 0.011468 0.001930 0.014955 3.75535 2.87041 12.27776 -0.013456 0.004221 -0.011313 ----------------------------------------------------------------------------------- total drift: -0.017134 -0.036803 0.039441 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6199390636 eV energy without entropy= -1428.6703188298 energy(sigma->0) = -1428.63673232 d Force = 0.1309654E-03[ 0.204E-04, 0.242E-03] d Energy = 0.1378061E-03-0.684E-05 d Force =-0.1069199E+01[-0.107E+01,-0.107E+01] d Ewald =-0.1069199E+01 0.747E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.3433950E-03 (-0.7943916E-02) number of electron 692.0000057 magnetization augmentation part 29.5065865 magnetization free energy = -0.142862029163E+04 energy without entropy= -0.142867058251E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 2) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) :-0.1264105E-03 (-0.1643964E-03) number of electron 692.0000057 magnetization augmentation part 29.5064710 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0097 1.0097 free energy = -0.142862041804E+04 energy without entropy= -0.142867071996E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 3) --------------------------------------- eigenvalue-minimisations : 948 total energy-change (2. order) : 0.1003929E-04 (-0.4879044E-05) number of electron 692.0000057 magnetization augmentation part 29.5064120 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4672 0.9652 1.9692 free energy = -0.142862040800E+04 energy without entropy= -0.142867067194E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 4) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) : 0.6202754E-07 (-0.2160448E-05) number of electron 692.0000057 magnetization augmentation part 29.5064120 magnetization free energy = -0.142862040794E+04 energy without entropy= -0.142867070320E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1511 2 -55.2400 3 -55.2571 4 -57.1706 5 -55.1032 6 -55.3063 7 -55.3224 8 -55.2076 9 -57.2466 10 -57.2665 11 -55.3527 12 -54.4368 13 -54.3193 14 -55.8703 15 -54.3730 16 -54.4874 17 -55.6865 18 -54.2631 19 -54.3648 20 -55.4093 21 -54.4185 22 -54.2556 23 -57.4302 24 -55.5422 25 -55.5401 26 -57.4762 27 -55.4430 28 -55.5489 29 -55.5145 30 -55.3616 31 -57.4114 32 -57.4582 33 -55.3347 34 -54.1355 35 -54.0868 36 -55.4516 37 -53.9007 38 -54.1614 39 -55.5938 40 -54.1593 41 -54.3249 42 -55.2753 43 -54.2826 44 -54.1447 45 -57.3210 46 -55.3442 47 -55.4252 48 -57.3150 49 -55.2943 50 -55.4981 51 -55.2664 52 -55.2123 53 -56.9544 54 -57.5101 55 -55.3862 56 -54.2180 57 -54.3080 58 -55.7189 59 -54.1938 60 -54.2866 61 -55.9982 62 -54.3991 63 -54.5740 64 -55.4225 65 -54.6806 66 -54.5231 67 -57.2363 68 -55.4055 69 -55.4031 70 -57.2941 71 -55.2431 72 -55.3471 73 -55.3940 74 -55.3263 75 -57.3321 76 -57.1815 77 -55.3156 78 -54.1770 79 -54.2334 80 -55.7599 81 -54.1482 82 -54.1980 83 -56.4629 84 -55.0438 85 -55.0403 86 -56.0529 87 -55.1943 88 -54.6336 89 -57.8864 90 -55.6131 91 -55.6193 92 -57.7291 93 -55.4278 94 -55.4560 95 -55.4355 96 -55.4133 97 -57.3591 98 -57.3107 99 -55.4671 100 -54.5586 101 -54.4506 102 -55.8829 103 -54.3296 104 -54.5374 105 -55.4876 106 -53.8166 107 -53.8765 108 -53.6826 109 -54.0045 110 -54.0715 111 -70.2707 112 -70.6247 113 -70.9133 114 -70.8781 115 -70.7048 116 -70.5745 117 -70.6085 118 -70.7021 119 -71.2024 120 -70.8087 121 -77.2563 122 -75.8440 123 -75.8166 124 -75.9482 125 -76.0039 126 -76.8773 127 -76.1020 128 -76.1959 129 -76.1512 130 -76.1608 131 -77.3055 132 -76.0998 133 -75.9502 134 -75.5348 135 -75.7648 136 -77.1962 137 -75.8655 138 -76.0292 139 -76.0162 140 -75.8883 141 -77.1603 142 -76.7079 143 -76.4514 144 -76.0746 145 -76.0008 146 -37.9611 147 -38.1173 148 -37.6260 149 -37.6366 150 -37.7535 151 -37.7635 152 -37.4817 153 -37.5147 154 -37.7544 155 -37.6528 156 -38.4129 157 -38.2205 158 -37.2937 159 -37.4222 160 -36.9713 161 -37.2958 162 -37.3411 163 -37.4331 164 -37.5871 165 -37.4530 166 -38.2934 167 -38.1227 168 -37.2524 169 -37.7280 170 -37.4181 171 -37.4419 172 -37.6304 173 -37.7317 174 -38.0389 175 -37.8679 176 -38.1813 177 -38.2726 178 -37.2744 179 -37.6860 180 -37.3817 181 -37.2088 182 -37.8808 183 -38.1217 184 -38.1976 185 -37.7528 186 -38.3374 187 -38.3754 188 -37.7183 189 -37.7654 190 -37.6084 191 -37.8236 192 -36.9064 193 -37.0671 194 -37.3563 195 -37.5984 196 -39.8424 197 -36.8414 E-fermi : -0.4131 XC(G=0): -7.3475 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9971 2.00000 2 -22.6689 2.00000 3 -22.6450 2.00000 4 -22.6265 2.00000 5 -22.6005 2.00000 6 -22.5841 2.00000 7 -22.5769 2.00000 8 -22.5423 2.00000 9 -22.4708 2.00000 10 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-0.002363 0.001523 12.04883 5.04127 7.37925 -0.011142 0.003802 0.000078 9.30823 10.57453 4.69084 -0.007969 0.001611 -0.003189 3.78933 11.10224 6.73857 0.003406 -0.002435 0.003950 12.18621 4.86505 12.17716 -0.001929 -0.001044 -0.001220 12.54510 8.98220 10.13816 -0.004231 -0.005954 -0.001294 3.08361 6.24999 2.46297 0.000961 0.010282 0.000546 3.31867 10.49498 0.61354 0.004880 -0.002469 0.006946 12.25686 11.48122 12.73442 0.009888 0.006720 0.004374 7.75396 1.04440 10.24465 0.000803 -0.005080 0.008796 4.80650 3.82762 8.01839 0.006699 -0.002271 0.000621 9.75398 5.74186 13.34365 0.002963 0.003715 -0.006617 6.49587 8.42384 11.44413 0.010032 0.002952 -0.007958 10.92632 2.76833 2.60011 0.003654 0.005028 0.006056 11.93361 11.29455 5.08569 0.000235 -0.003380 -0.003420 1.50534 1.26878 4.61728 -0.000174 -0.006251 -0.007602 10.35045 13.31250 10.35392 -0.001991 -0.000918 0.004354 2.26503 3.70786 11.05937 0.000763 0.000103 -0.023664 1.23413 1.00929 10.88028 0.001235 -0.007008 0.006610 4.70851 4.42960 5.14499 0.005656 -0.004187 -0.004092 8.17619 7.44917 4.90393 -0.001018 -0.010208 -0.002727 2.02953 8.09214 9.19837 -0.005232 -0.005381 -0.001771 5.93528 10.59763 9.41958 -0.007505 0.000684 -0.004941 6.21115 1.44381 3.15315 -0.003250 -0.000418 -0.004086 10.53667 5.68257 9.05706 0.002138 -0.010960 -0.004223 13.05051 4.89742 5.25482 -0.012196 0.005776 -0.001019 8.77682 10.88316 6.95774 -0.003036 0.000975 0.005049 10.24505 9.67913 2.74170 -0.005092 0.001364 0.006792 1.35920 9.91088 11.98352 -0.000820 0.003970 0.000490 1.04250 5.26870 0.47859 -0.008025 -0.001185 0.002208 5.21969 10.36661 2.42495 0.009845 0.006465 0.001233 5.39244 11.62099 4.56127 0.004049 0.020843 0.004252 2.22134 9.21370 6.21413 -0.002149 0.014713 -0.002450 2.06496 7.94753 4.07987 -0.002571 0.005428 0.007083 6.50420 11.57535 6.73144 -0.001552 0.001186 0.002469 7.52184 0.08700 7.75904 0.010332 0.005167 -0.000682 3.60967 1.71965 8.54734 0.001234 0.002758 -0.000596 2.58477 13.15054 7.52878 0.004086 0.004191 0.000810 5.38122 6.19855 9.73054 0.009165 0.001807 -0.000275 8.92878 3.29601 11.91988 -0.002318 -0.001466 0.004251 10.28052 7.69366 0.77572 -0.002583 -0.001099 0.008583 12.02044 9.43312 0.86446 0.002767 0.000028 0.012137 10.16426 11.48400 11.10591 0.006894 0.005712 -0.000377 8.42951 9.73673 10.98338 0.005537 0.000294 -0.002951 1.25044 11.85017 0.14100 -0.008889 -0.007383 -0.000765 1.80615 12.53770 2.46103 0.002857 -0.001698 -0.000946 11.07173 13.06728 3.27891 -0.005436 0.002824 -0.004930 10.51579 12.28281 1.00474 -0.000831 -0.006162 -0.001399 1.47854 1.83107 7.64444 -0.001541 0.000972 0.009041 10.92049 12.22683 7.74812 -0.002645 0.005893 -0.001530 9.80667 1.10813 11.98738 -0.008464 0.003279 0.002993 9.15905 1.88561 0.68979 -0.009006 0.009903 0.004066 13.28452 2.67045 1.62669 -0.016146 0.006928 0.002070 0.48244 1.85470 12.93500 -0.000559 -0.001878 0.009696 8.94983 4.07574 1.18850 -0.003789 0.000547 -0.013546 7.04753 5.25597 2.25209 -0.009954 0.004480 -0.012109 8.51338 4.13406 6.13485 0.003374 -0.000948 -0.008005 10.40328 2.90181 5.06333 0.004284 -0.000469 -0.006792 7.26295 9.10206 7.25228 -0.003672 0.000407 -0.002038 3.14491 6.15286 7.20007 0.000029 -0.005340 -0.005040 1.12041 10.13737 9.33210 -0.007561 -0.003166 -0.008094 13.42911 12.13306 9.97845 -0.003009 0.000550 -0.004371 3.59104 0.31897 11.58684 -0.004439 -0.002378 -0.007548 4.75743 11.67088 11.07689 -0.003277 0.001790 -0.005109 13.23562 3.36886 11.25666 0.010339 -0.004443 -0.006207 11.51369 3.43216 9.46563 0.006467 0.000836 0.001150 1.17871 5.00479 6.95700 0.001718 0.003034 -0.003939 2.91542 4.39998 8.61157 0.003242 -0.007466 -0.006098 11.82124 7.27750 3.75184 -0.003078 0.000270 0.005174 9.73501 8.43044 8.24742 0.000808 0.009679 0.000863 7.80092 10.64136 2.47317 -0.000139 -0.014026 -0.015576 6.38235 12.53604 1.73915 -0.004689 -0.002664 -0.002526 7.85053 1.43338 5.01690 0.006253 -0.008694 0.007203 9.28115 13.00182 5.75970 0.006014 -0.009273 -0.005543 4.01567 2.70807 3.05048 0.005873 0.002482 -0.014570 2.83895 3.45436 0.97546 -0.007332 0.002329 -0.001685 5.87846 1.53799 12.12491 -0.003747 -0.007766 -0.012591 7.07087 0.86034 0.62910 0.001224 -0.001193 -0.007584 11.29561 6.62462 10.39736 0.004586 0.000946 0.009040 3.75490 2.87033 12.27789 -0.011435 0.003707 -0.012287 ----------------------------------------------------------------------------------- total drift: -0.015646 -0.050433 0.055847 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6204079376 eV energy without entropy= -1428.6707032000 energy(sigma->0) = -1428.63717303 d Force = 0.4621529E-03[ 0.307E-03, 0.617E-03] d Energy = 0.4688740E-03-0.672E-05 d Force =-0.9225583E+00[-0.923E+00,-0.922E+00] d Ewald =-0.9225587E+00 0.333E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000469 1 .order -0.000462 -0.000617 -0.000307 (g-gl).g = 0.199E-02 g.g = 0.224E-02 gl.gl = 0.292E-02 g(Force) = 0.224E-02 g(Stress)= 0.000E+00 ortho = 0.107E-03 gamma = 0.68082 trial = 0.26698 opt step = 0.53112 (harmonic = 0.53112) maximal distance =0.00191291 next E = -1428.620553 (d E = -0.00061) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.4953748E-04 (-0.7835753E-02) number of electron 692.0000058 magnetization augmentation part 29.5069051 magnetization free energy = -0.142862045754E+04 energy without entropy= -0.142867058909E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 2) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) :-0.1328104E-03 (-0.1678307E-03) number of electron 692.0000058 magnetization augmentation part 29.5067420 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9263 0.9263 free energy = -0.142862059035E+04 energy without entropy= -0.142867078245E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 3) --------------------------------------- eigenvalue-minimisations : 948 total energy-change (2. order) : 0.9998861E-05 (-0.4695601E-05) number of electron 692.0000058 magnetization augmentation part 29.5067420 magnetization free energy = -0.142862058035E+04 energy without entropy= -0.142867070759E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1520 2 -55.2393 3 -55.2565 4 -57.1706 5 -55.1026 6 -55.3056 7 -55.3216 8 -55.2072 9 -57.2466 10 -57.2670 11 -55.3538 12 -54.4377 13 -54.3209 14 -55.8711 15 -54.3740 16 -54.4889 17 -55.6867 18 -54.2628 19 -54.3651 20 -55.4096 21 -54.4187 22 -54.2557 23 -57.4305 24 -55.5421 25 -55.5401 26 -57.4755 27 -55.4429 28 -55.5488 29 -55.5146 30 -55.3619 31 -57.4107 32 -57.4575 33 -55.3349 34 -54.1353 35 -54.0870 36 -55.4510 37 -53.9003 38 -54.1610 39 -55.5932 40 -54.1587 41 -54.3248 42 -55.2755 43 -54.2833 44 -54.1453 45 -57.3211 46 -55.3442 47 -55.4256 48 -57.3149 49 -55.2944 50 -55.4982 51 -55.2670 52 -55.2123 53 -56.9548 54 -57.5102 55 -55.3864 56 -54.2185 57 -54.3088 58 -55.7186 59 -54.1935 60 -54.2869 61 -55.9978 62 -54.3996 63 -54.5745 64 -55.4222 65 -54.6797 66 -54.5223 67 -57.2367 68 -55.4058 69 -55.4030 70 -57.2934 71 -55.2431 72 -55.3472 73 -55.3941 74 -55.3266 75 -57.3325 76 -57.1814 77 -55.3159 78 -54.1775 79 -54.2339 80 -55.7601 81 -54.1478 82 -54.1976 83 -56.4643 84 -55.0440 85 -55.0404 86 -56.0528 87 -55.1939 88 -54.6327 89 -57.8859 90 -55.6132 91 -55.6190 92 -57.7297 93 -55.4273 94 -55.4560 95 -55.4355 96 -55.4132 97 -57.3590 98 -57.3100 99 -55.4671 100 -54.5590 101 -54.4500 102 -55.8821 103 -54.3292 104 -54.5375 105 -55.4863 106 -53.8158 107 -53.8765 108 -53.6811 109 -54.0037 110 -54.0716 111 -70.2706 112 -70.6237 113 -70.9152 114 -70.8774 115 -70.7065 116 -70.5741 117 -70.6074 118 -70.7030 119 -71.1990 120 -70.8119 121 -77.2561 122 -75.8468 123 -75.8158 124 -75.9485 125 -76.0051 126 -76.8743 127 -76.1031 128 -76.1941 129 -76.1504 130 -76.1603 131 -77.3032 132 -76.1002 133 -75.9487 134 -75.5363 135 -75.7673 136 -77.1960 137 -75.8673 138 -76.0280 139 -76.0171 140 -75.8877 141 -77.1574 142 -76.7077 143 -76.4540 144 -76.0744 145 -75.9985 146 -37.9611 147 -38.1170 148 -37.6258 149 -37.6373 150 -37.7513 151 -37.7639 152 -37.4821 153 -37.5145 154 -37.7536 155 -37.6533 156 -38.4146 157 -38.2226 158 -37.2943 159 -37.4234 160 -36.9714 161 -37.2956 162 -37.3413 163 -37.4368 164 -37.5870 165 -37.4517 166 -38.2937 167 -38.1231 168 -37.2563 169 -37.7278 170 -37.4164 171 -37.4437 172 -37.6331 173 -37.7321 174 -38.0388 175 -37.8684 176 -38.1824 177 -38.2753 178 -37.2754 179 -37.6867 180 -37.3804 181 -37.2093 182 -37.8775 183 -38.1197 184 -38.1931 185 -37.7536 186 -38.3345 187 -38.3740 188 -37.7158 189 -37.7671 190 -37.6111 191 -37.8246 192 -36.9067 193 -37.0722 194 -37.3582 195 -37.5972 196 -39.8439 197 -36.8415 E-fermi : -0.4123 XC(G=0): -7.3474 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9971 2.00000 2 -22.6694 2.00000 3 -22.6453 2.00000 4 -22.6253 2.00000 5 -22.5985 2.00000 6 -22.5819 2.00000 7 -22.5753 2.00000 8 -22.5411 2.00000 9 -22.4745 2.00000 10 -22.4482 2.00000 11 -22.4029 2.00000 12 -22.3986 2.00000 13 -22.3537 2.00000 14 -22.2822 2.00000 15 -22.2269 2.00000 16 -22.1033 2.00000 17 -22.0882 2.00000 18 -21.9836 2.00000 19 -21.9351 2.00000 20 -21.8969 2.00000 21 -21.8828 2.00000 22 -21.8715 2.00000 23 -21.7986 2.00000 24 -21.7432 2.00000 25 -21.5032 2.00000 26 -20.2839 2.00000 27 -19.9512 2.00000 28 -19.8860 2.00000 29 -19.8815 2.00000 30 -19.7751 2.00000 31 -19.7325 2.00000 32 -19.7323 2.00000 33 -19.6954 2.00000 34 -19.6537 2.00000 35 -19.3839 2.00000 36 -18.1709 2.00000 37 -18.1032 2.00000 38 -17.9725 2.00000 39 -17.9333 2.00000 40 -17.7519 2.00000 41 -17.2904 2.00000 42 -17.1316 2.00000 43 -17.1154 2.00000 44 -16.9833 2.00000 45 -16.9072 2.00000 46 -16.8471 2.00000 47 -16.7660 2.00000 48 -16.6894 2.00000 49 -16.5936 2.00000 50 -16.4174 2.00000 51 -16.0281 2.00000 52 -15.9564 2.00000 53 -15.8623 2.00000 54 -15.7563 2.00000 55 -15.6221 2.00000 56 -15.3646 2.00000 57 -15.2799 2.00000 58 -15.2527 2.00000 59 -15.0698 2.00000 60 -15.0079 2.00000 61 -14.9888 2.00000 62 -14.7870 2.00000 63 -14.7580 2.00000 64 -14.7241 2.00000 65 -14.4252 2.00000 66 -14.3451 2.00000 67 -14.2871 2.00000 68 -14.2180 2.00000 69 -14.1987 2.00000 70 -14.1785 2.00000 71 -14.0860 2.00000 72 -14.0266 2.00000 73 -13.9877 2.00000 74 -13.9710 2.00000 75 -13.9293 2.00000 76 -13.8715 2.00000 77 -13.7177 2.00000 78 -13.6611 2.00000 79 -13.4967 2.00000 80 -13.3928 2.00000 81 -13.0465 2.00000 82 -12.9227 2.00000 83 -12.8908 2.00000 84 -12.7857 2.00000 85 -12.6639 2.00000 86 -12.5664 2.00000 87 -12.5501 2.00000 88 -12.5108 2.00000 89 -12.4500 2.00000 90 -12.2903 2.00000 91 -12.1763 2.00000 92 -12.0058 2.00000 93 -11.9665 2.00000 94 -11.7440 2.00000 95 -11.7022 2.00000 96 -11.6228 2.00000 97 -11.4680 2.00000 98 -11.4527 2.00000 99 -11.3330 2.00000 100 -11.2063 2.00000 101 -11.1683 2.00000 102 -11.0737 2.00000 103 -11.0447 2.00000 104 -10.9941 2.00000 105 -10.9738 2.00000 106 -10.8993 2.00000 107 -10.8346 2.00000 108 -10.6936 2.00000 109 -10.6520 2.00000 110 -10.5739 2.00000 111 -10.5506 2.00000 112 -10.5309 2.00000 113 -10.4227 2.00000 114 -10.3793 2.00000 115 -10.3359 2.00000 116 -10.2748 2.00000 117 -10.2687 2.00000 118 -10.2052 2.00000 119 -10.1894 2.00000 120 -10.1055 2.00000 121 -10.0615 2.00000 122 -10.0073 2.00000 123 -9.9241 2.00000 124 -9.8053 2.00000 125 -9.7129 2.00000 126 -9.5747 2.00000 127 -9.4765 2.00000 128 -9.4200 2.00000 129 -9.3324 2.00000 130 -9.2217 2.00000 131 -9.1748 2.00000 132 -9.1184 2.00000 133 -9.0954 2.00000 134 -9.0449 2.00000 135 -8.9509 2.00000 136 -8.8668 2.00000 137 -8.8203 2.00000 138 -8.8038 2.00000 139 -8.7918 2.00000 140 -8.7119 2.00000 141 -8.6972 2.00000 142 -8.4681 2.00000 143 -8.4041 2.00000 144 -8.3543 2.00000 145 -8.2876 2.00000 146 -8.1455 2.00000 147 -8.1074 2.00000 148 -8.0804 2.00000 149 -8.0169 2.00000 150 -7.9036 2.00000 151 -7.8656 2.00000 152 -7.8437 2.00000 153 -7.7983 2.00000 154 -7.7813 2.00000 155 -7.7097 2.00000 156 -7.6679 2.00000 157 -7.6250 2.00000 158 -7.5750 2.00000 159 -7.5288 2.00000 160 -7.4238 2.00000 161 -7.3947 2.00000 162 -7.3476 2.00000 163 -7.3013 2.00000 164 -7.2193 2.00000 165 -7.1955 2.00000 166 -7.1602 2.00000 167 -7.1407 2.00000 168 -7.1248 2.00000 169 -7.1177 2.00000 170 -7.1017 2.00000 171 -7.0564 2.00000 172 -7.0342 2.00000 173 -7.0203 2.00000 174 -7.0020 2.00000 175 -6.9632 2.00000 176 -6.9360 2.00000 177 -6.9101 2.00000 178 -6.8875 2.00000 179 -6.8545 2.00000 180 -6.8228 2.00000 181 -6.8143 2.00000 182 -6.7955 2.00000 183 -6.7491 2.00000 184 -6.7404 2.00000 185 -6.6928 2.00000 186 -6.6872 2.00000 187 -6.6603 2.00000 188 -6.6400 2.00000 189 -6.5912 2.00000 190 -6.5723 2.00000 191 -6.5246 2.00000 192 -6.4784 2.00000 193 -6.4606 2.00000 194 -6.4432 2.00000 195 -6.3976 2.00000 196 -6.3810 2.00000 197 -6.3775 2.00000 198 -6.3544 2.00000 199 -6.3358 2.00000 200 -6.2937 2.00000 201 -6.2679 2.00000 202 -6.2262 2.00000 203 -6.1973 2.00000 204 -6.1827 2.00000 205 -6.1462 2.00000 206 -6.1259 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 -3807.28482 113.24887 -2901.97705 -176.13266 2271.48540 1136.91657 Hartree 6018.96593 9683.79452 6560.37709 -306.47081 1163.08180 217.68531 E(xc) -2772.53702 -2774.32679 -2771.88377 1.02735 5.80087 4.91734 Local -10844.70597-18519.48411-12344.01677 510.06001 -3363.36872 -1274.55366 n-local -1259.76924 -1258.62177 -1257.92363 -8.21002 0.11785 -5.25793 augment 137.09478 139.33395 140.85774 -0.37332 2.28411 0.25198 Kinetic 11612.03109 11703.47393 11659.06740 -17.73335 -81.42162 -75.27545 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.3908531 -16.7670310 -19.6846046 2.1671904 -2.0203318 4.6841757 in kB -13.2985911 -10.9351917 -12.8379870 1.4134072 -1.3176283 3.0549451 external 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.3350208E-03 (-0.9651435E-02) number of electron 692.0000059 magnetization augmentation part 29.5070260 magnetization free energy = -0.142862092537E+04 energy without entropy= -0.142867105176E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 2) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) :-0.1476038E-03 (-0.1947911E-03) number of electron 692.0000059 magnetization augmentation part 29.5067328 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0387 1.0387 free energy = -0.142862107297E+04 energy without entropy= -0.142867111073E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 3) --------------------------------------- eigenvalue-minimisations : 1036 total energy-change (2. order) : 0.9875679E-05 (-0.6358092E-05) number of electron 692.0000059 magnetization augmentation part 29.5067328 magnetization free energy = -0.142862106310E+04 energy without entropy= -0.142867113832E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1520 2 -55.2395 3 -55.2566 4 -57.1706 5 -55.1027 6 -55.3060 7 -55.3221 8 -55.2075 9 -57.2466 10 -57.2665 11 -55.3545 12 -54.4385 13 -54.3216 14 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augmentation occupancy for first ion, spin component: 1 9.127 -4.359 -0.451 -0.031 -0.313 -0.105 -0.003 -0.070 -4.359 2.233 0.285 0.052 0.240 0.067 0.003 0.045 -0.451 0.285 1.886 -0.199 0.248 0.204 -0.039 0.035 -0.031 0.052 -0.199 1.400 0.209 -0.039 0.119 0.027 -0.313 0.240 0.248 0.209 1.525 0.035 0.027 0.130 -0.105 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006 -0.003 0.003 -0.039 0.119 0.027 -0.006 0.011 0.003 -0.070 0.045 0.035 0.027 0.130 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3807.48789 112.78359 -2900.67636 -175.95057 2271.99400 1136.79870 Hartree 6018.98086 9683.57963 6561.13498 -306.29036 1163.24777 217.67436 E(xc) -2772.54089 -2774.32991 -2771.88418 1.02723 5.80173 4.91795 Local -10844.53355-18518.86532-12345.98544 509.67696 -3363.96401 -1274.45774 n-local -1259.75915 -1258.62307 -1257.93447 -8.21956 0.11320 -5.25847 augment 137.09500 139.33671 140.85601 -0.37193 2.28336 0.25214 Kinetic 11612.01584 11703.51122 11659.07250 -17.70208 -81.44944 -75.29149 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.4153917 -16.7927569 -19.6025658 2.1696691 -1.9733940 4.6354568 in kB -13.3145948 -10.9519698 -12.7844826 1.4150238 -1.2870163 3.0231714 external PRESSURE = -12.3503491 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 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----------------------------------------------------------------------------------------------- 0.927E+01 0.441E+01 0.605E+02 -.125E-11 0.107E-11 0.473E-12 -.931E+01 -.447E+01 -.604E+02 0.193E-01 0.129E-01 0.326E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.61029 5.98746 11.93400 0.004408 0.003765 0.002431 0.30151 6.68743 12.53817 0.002874 -0.008839 0.009505 0.39123 7.96105 11.95826 0.008281 -0.002333 0.005321 12.78630 8.07525 10.92300 0.004038 0.003319 0.002775 1.31357 8.90473 12.39569 -0.002875 -0.001195 -0.003056 2.11943 8.49103 13.44985 0.007782 -0.001210 0.002628 2.04195 7.20909 0.47501 0.003551 0.003736 -0.003324 1.13756 6.25521 0.02445 0.000439 -0.003502 0.004162 2.88667 7.18036 1.69652 -0.006437 0.004535 -0.000004 3.00983 9.32243 0.75615 0.002078 -0.000438 0.005114 3.64894 9.07683 3.12726 -0.004801 -0.010482 -0.014763 4.58604 10.09801 3.26749 0.001641 -0.000029 -0.002528 4.67737 10.80739 4.46639 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11.67060 11.07590 0.001666 0.001140 -0.003308 13.23686 3.36857 11.25644 0.007307 -0.002430 -0.004195 11.51372 3.43221 9.46588 0.008763 0.000619 0.002017 1.17866 5.00488 6.95634 -0.004162 -0.005821 0.016159 2.91545 4.39917 8.61040 0.013080 -0.007275 -0.004600 11.82076 7.27723 3.75212 -0.003874 0.000646 0.008446 9.73500 8.43092 8.24749 0.001828 0.007908 0.002911 7.80084 10.64049 2.47289 0.000661 -0.001930 -0.009247 6.38278 12.53576 1.73951 -0.008770 -0.000027 -0.008045 7.85091 1.43287 5.01709 0.007869 0.004484 0.015912 9.28105 13.00131 5.75966 0.009630 -0.010002 -0.001451 4.01668 2.70856 3.05069 0.003435 0.003076 -0.007829 2.83849 3.45477 0.97606 -0.009083 0.004122 -0.000205 5.87729 1.53746 12.12481 -0.002384 -0.008254 -0.009611 7.07156 0.85983 0.62873 -0.003965 0.000131 -0.003814 11.29643 6.62436 10.39784 -0.012274 -0.003422 -0.005127 3.75389 2.87020 12.27795 0.001041 -0.002655 0.003877 ----------------------------------------------------------------------------------- total drift: -0.017478 -0.045890 0.049335 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6210630964 eV energy without entropy= -1428.6711383164 energy(sigma->0) = -1428.63775484 d Force = 0.4762534E-03[ 0.320E-03, 0.632E-03] d Energy = 0.4827477E-03-0.649E-05 d Force =-0.6323645E+00[-0.632E+00,-0.632E+00] d Ewald =-0.6323637E+00-0.794E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000483 1 .order -0.000476 -0.000632 -0.000320 (g-gl).g = 0.220E-02 g.g = 0.222E-02 gl.gl = 0.224E-02 g(Force) = 0.222E-02 g(Stress)= 0.000E+00 ortho = 0.124E-03 gamma = 0.98333 trial = 0.27026 opt step = 0.54702 (harmonic = 0.54702) maximal distance =0.00212124 next E = -1428.621220 (d E = -0.00064) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1955479E-04 (-0.1009870E-01) number of electron 692.0000060 magnetization augmentation part 29.5070639 magnetization free energy = -0.142862109253E+04 energy without entropy= -0.142867107029E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 2) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) :-0.1553287E-03 (-0.2015424E-03) number of electron 692.0000060 magnetization augmentation part 29.5067961 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0510 1.0510 free energy = -0.142862124786E+04 energy without entropy= -0.142867122817E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 3) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) : 0.9906646E-05 (-0.6349274E-05) number of electron 692.0000060 magnetization augmentation part 29.5067961 magnetization free energy = -0.142862123795E+04 energy without entropy= -0.142867119945E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2401 3 -55.2572 4 -57.1713 5 -55.1032 6 -55.3067 7 -55.3226 8 -55.2079 9 -57.2466 10 -57.2662 11 -55.3554 12 -54.4392 13 -54.3223 14 -55.8718 15 -54.3743 16 -54.4904 17 -55.6872 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7.18552 6.88388 5.34552 -0.017427 -0.002766 0.008289 6.38855 8.45069 7.24346 0.008304 0.000241 -0.009087 5.31942 8.65866 8.10283 -0.011500 -0.007481 0.000011 4.16546 7.87294 8.06336 -0.001535 0.008584 0.011654 4.04064 6.76911 7.21618 -0.004354 -0.000868 -0.001219 3.16518 8.49513 8.97900 0.004763 -0.011993 -0.009902 5.12189 9.75775 9.07853 -0.006109 -0.003759 -0.001326 3.05963 10.78376 10.05538 -0.010265 0.002157 0.000211 1.69536 10.93861 9.78627 -0.002268 -0.005499 -0.003844 1.02730 12.10871 10.13782 -0.001946 0.002579 0.002752 1.73185 13.18837 10.67822 -0.002576 -0.006971 -0.001621 3.06113 12.98894 11.06709 -0.004361 0.006322 0.002123 3.71781 11.79140 10.78169 -0.003253 0.006233 0.003027 1.49887 3.64118 10.09113 0.008506 -0.004482 -0.026341 0.09690 3.06762 10.24644 0.002001 -0.006986 0.027369 12.57091 3.59598 9.26051 0.007087 0.005130 -0.003434 12.96885 4.30922 8.18136 -0.022296 -0.002476 0.002248 0.90668 4.52998 7.89994 0.020132 -0.002074 -0.005671 1.86365 4.18440 8.79154 -0.023029 0.007104 -0.020965 11.08452 5.88121 7.97391 -0.000593 -0.005098 0.022079 10.87363 7.00164 7.05208 -0.015864 0.013327 0.007706 11.51569 6.71121 5.83979 0.012518 -0.008293 -0.024249 12.30199 5.46625 6.03012 -0.004828 -0.003595 0.008891 11.38895 7.53165 4.72110 -0.007734 0.011766 -0.000713 10.63137 8.68010 4.93169 0.009744 -0.009280 -0.016377 10.10902 9.01590 6.18202 -0.005681 0.008881 0.025366 10.18791 8.18431 7.28721 0.002261 -0.006337 -0.005816 9.33229 10.26373 6.05411 0.001330 -0.014398 0.007120 10.09947 9.66281 3.94980 0.000994 -0.014582 0.020035 8.61423 11.69312 4.17038 -0.009520 0.003219 -0.020149 7.82370 11.58058 3.02229 -0.002944 0.005071 0.004615 7.03339 12.65224 2.60478 0.008421 -0.011250 0.007260 7.03513 0.36963 3.34994 0.000245 -0.001277 -0.006246 7.86849 0.49466 4.46690 -0.008460 -0.004574 -0.010827 8.65805 12.90458 4.87288 0.000025 0.011851 0.011530 5.58724 1.72848 1.95182 0.017577 -0.015684 -0.004300 4.40032 2.45861 2.06021 0.002446 0.007539 -0.002528 3.75519 2.86919 0.89632 0.014327 -0.006504 0.003127 4.27584 2.54615 13.17714 -0.018946 0.006853 -0.010214 5.45976 1.81278 13.09363 -0.002805 -0.000359 0.006458 6.13508 1.40951 0.70726 -0.023629 0.019369 -0.014665 12.07442 6.87894 11.01483 0.005092 -0.009296 0.011875 3.38528 8.49963 1.85424 -0.002199 -0.000865 -0.000449 6.18625 2.14783 8.88627 0.006390 0.002146 0.009904 8.40818 7.44370 12.41260 -0.005922 -0.011592 -0.007169 13.38073 13.01950 4.43141 -0.004543 -0.005549 0.001257 12.28187 1.05425 10.94614 -0.013544 -0.005777 -0.009122 6.72198 5.63012 4.92548 -0.018811 0.007361 0.012519 3.76532 9.66302 9.51544 0.001156 -0.002048 -0.001415 12.04898 5.04146 7.37978 -0.002547 0.005437 -0.017227 9.30752 10.57478 4.69083 0.002415 -0.012121 0.024790 3.79049 11.10234 6.73876 -0.003183 -0.002275 0.008137 12.18662 4.86442 12.17734 -0.001784 0.008025 -0.006448 12.54468 8.98136 10.13824 -0.003909 -0.008211 0.000212 3.08274 6.25136 2.46531 0.000534 0.006768 -0.001500 3.31838 10.49524 0.61428 0.000249 -0.013132 0.004289 12.25830 11.48157 12.73585 -0.002868 -0.005331 0.010288 7.75307 1.04402 10.24667 -0.004512 -0.002910 0.006097 4.80742 3.82726 8.01794 -0.002063 0.000362 -0.009551 9.75469 5.74270 13.34300 -0.001345 -0.001520 -0.008909 6.49775 8.42498 11.44206 0.009340 0.003892 -0.008801 10.92611 2.76906 2.59841 -0.003140 0.005603 -0.013148 11.93244 11.29493 5.08614 0.001676 -0.005243 -0.002427 1.50538 1.26785 4.61738 0.012151 0.004403 -0.010502 10.35012 13.31227 10.35373 -0.002614 -0.001896 -0.001016 2.26727 3.70676 11.05697 0.008622 -0.005709 0.012549 1.23373 1.00850 10.88055 -0.002292 -0.001955 0.008213 4.70958 4.42862 5.14387 0.003448 0.003048 0.003341 8.17647 7.44813 4.90322 0.016594 0.004469 -0.006425 2.02897 8.09144 9.19825 -0.004538 -0.005337 -0.002137 5.93388 10.59832 9.41808 -0.001073 0.004489 -0.003391 6.21139 1.44371 3.15308 -0.000165 0.002696 0.010231 10.53745 5.68294 9.05800 0.012591 -0.004320 -0.034106 13.04917 4.89765 5.25352 -0.008272 0.003765 0.002447 8.77651 10.88252 6.95831 -0.004975 0.008060 0.001167 10.24446 9.67911 2.74260 -0.001406 0.002557 -0.015773 1.35908 9.91038 11.98370 0.003067 0.000053 0.005082 1.04236 5.26915 0.48028 -0.006641 0.005538 -0.000314 5.21933 10.36697 2.42487 0.006278 0.004471 0.007772 5.39263 11.62277 4.56164 -0.003542 0.009071 0.002383 2.22153 9.21668 6.21444 -0.008808 0.008722 0.002840 2.06356 7.94870 4.08072 -0.003559 0.002178 0.003756 6.50428 11.57608 6.73141 -0.000336 -0.001233 0.001142 7.52261 0.08763 7.76019 0.000557 0.002862 -0.004613 3.60970 1.71976 8.54815 0.002912 0.002808 -0.001581 2.58506 13.15052 7.52830 -0.000799 0.006275 0.001746 5.38280 6.19900 9.72937 -0.000720 0.008484 -0.007372 8.92796 3.29619 11.92099 0.003492 -0.006033 0.007628 10.27975 7.69350 0.77636 -0.003688 0.002004 0.007328 12.01929 9.43289 0.86704 0.005083 0.000517 0.012886 10.16650 11.48429 11.10687 0.005216 0.007123 -0.003773 8.43222 9.73691 10.98195 0.002366 -0.000969 -0.004496 1.24931 11.84879 0.14254 -0.004952 -0.003939 0.004521 1.80580 12.53786 2.46397 0.007088 -0.003361 -0.003519 11.07134 13.06794 3.28066 -0.006847 0.002863 -0.003593 10.51551 12.28197 1.00589 -0.006372 -0.003625 -0.003576 1.47856 1.83094 7.64547 -0.008849 -0.006261 0.007284 10.91992 12.22808 7.74844 -0.002547 0.004656 -0.003802 9.80665 1.10791 11.98547 -0.010278 0.003318 0.003943 9.15767 1.88640 0.68859 -0.003637 0.009223 0.000139 13.28211 2.67075 1.62633 -0.007578 0.007539 -0.001485 0.48229 1.85419 12.93402 0.008992 -0.003507 0.006564 8.94739 4.07646 1.18713 0.000061 -0.001428 -0.017715 7.04593 5.25728 2.25175 -0.007271 0.000397 -0.010280 8.51531 4.13347 6.13313 -0.002130 0.001450 -0.000882 10.40449 2.90149 5.05995 0.010017 -0.004671 0.005333 7.26234 9.10209 7.25166 -0.004229 -0.000375 -0.001710 3.14492 6.15243 7.19917 -0.004451 -0.008011 -0.003508 1.11962 10.13696 9.33114 -0.004572 0.000929 -0.005453 13.42865 12.13304 9.97737 -0.004943 -0.000121 -0.003997 3.59057 0.31862 11.58526 -0.002541 -0.003132 -0.006423 4.75690 11.67046 11.07537 0.002934 0.001236 -0.002577 13.23757 3.36838 11.25622 0.003129 0.001824 0.007727 11.51383 3.43225 9.46601 0.002747 -0.001053 0.004555 1.17862 5.00491 6.95607 -0.005731 -0.008293 0.022623 2.91552 4.39871 8.60975 0.018639 -0.007064 -0.002965 11.82048 7.27710 3.75234 -0.001985 -0.000498 0.005015 9.73501 8.43122 8.24751 0.000793 0.007270 0.008001 7.80079 10.64001 2.47268 0.001414 0.001030 -0.007069 6.38293 12.53560 1.73963 -0.007979 0.002552 -0.006587 7.85116 1.43260 5.01727 0.008672 0.009546 0.019304 9.28105 13.00098 5.75962 0.010478 -0.010137 -0.000358 4.01724 2.70882 3.05072 0.001556 0.003897 -0.002855 2.83814 3.45504 0.97637 -0.001158 -0.000566 0.000008 5.87669 1.53712 12.12464 -0.006447 -0.005306 -0.000311 7.07187 0.85957 0.62850 -0.002255 -0.001677 -0.002224 11.29684 6.62423 10.39810 -0.022662 -0.006897 -0.013847 3.75330 2.87016 12.27789 0.012416 -0.008986 0.022397 ----------------------------------------------------------------------------------- total drift: -0.021422 -0.041993 0.048169 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6212379489 eV energy without entropy= -1428.6711994462 energy(sigma->0) = -1428.63789178 d Force = 0.1648614E-03[ 0.201E-05, 0.328E-03] d Energy = 0.1748525E-03-0.999E-05 d Force =-0.6475722E+00[-0.648E+00,-0.648E+00] d Ewald =-0.6475727E+00 0.503E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.2691181E-03 (-0.1249871E-01) number of electron 692.0000062 magnetization augmentation part 29.5066048 magnetization free energy = -0.142862151697E+04 energy without entropy= -0.142867149943E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 2) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) :-0.2027494E-03 (-0.2571480E-03) number of electron 692.0000062 magnetization augmentation part 29.5063878 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0305 1.0305 free energy = -0.142862171972E+04 energy without entropy= -0.142867169400E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 3) --------------------------------------- eigenvalue-minimisations : 1052 total energy-change (2. order) : 0.1210711E-04 (-0.7273180E-05) number of electron 692.0000062 magnetization augmentation part 29.5064299 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5274 0.9825 2.0723 free energy = -0.142862170762E+04 energy without entropy= -0.142867166661E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 4) --------------------------------------- eigenvalue-minimisations : 764 total energy-change (2. order) :-0.5314359E-07 (-0.2753877E-05) number of electron 692.0000062 magnetization augmentation part 29.5064299 magnetization free energy = -0.142862170767E+04 energy without entropy= -0.142867169092E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1521 2 -55.2401 3 -55.2574 4 -57.1722 5 -55.1037 6 -55.3069 7 -55.3229 8 -55.2079 9 -57.2460 10 -57.2661 11 -55.3550 12 -54.4389 13 -54.3218 14 -55.8716 15 -54.3737 16 -54.4903 17 -55.6874 18 -54.2639 19 -54.3666 20 -55.4104 21 -54.4203 22 -54.2574 23 -57.4306 24 -55.5414 25 -55.5395 26 -57.4762 27 -55.4421 28 -55.5482 29 -55.5140 30 -55.3611 31 -57.4103 32 -57.4575 33 -55.3341 34 -54.1351 35 -54.0866 36 -55.4508 37 -53.8999 38 -54.1609 39 -55.5909 40 -54.1566 41 -54.3237 42 -55.2731 43 -54.2827 44 -54.1441 45 -57.3205 46 -55.3447 47 -55.4264 48 -57.3141 49 -55.2945 50 -55.4986 51 -55.2669 52 -55.2116 53 -56.9552 54 -57.5112 55 -55.3855 56 -54.2172 57 -54.3085 58 -55.7160 59 -54.1920 60 -54.2869 61 -55.9965 62 -54.3998 63 -54.5748 64 -55.4221 65 -54.6797 66 -54.5221 67 -57.2364 68 -55.4066 69 -55.4036 70 -57.2934 71 -55.2432 72 -55.3476 73 -55.3944 74 -55.3265 75 -57.3321 76 -57.1819 77 -55.3163 78 -54.1783 79 -54.2342 80 -55.7602 81 -54.1478 82 -54.1978 83 -56.4631 84 -55.0454 85 -55.0417 86 -56.0539 87 -55.1952 88 -54.6329 89 -57.8834 90 -55.6122 91 -55.6176 92 -57.7296 93 -55.4263 94 -55.4543 95 -55.4332 96 -55.4123 97 -57.3582 98 -57.3099 99 -55.4670 100 -54.5600 101 -54.4502 102 -55.8828 103 -54.3297 104 -54.5370 105 -55.4868 106 -53.8146 107 -53.8766 108 -53.6811 109 -54.0041 110 -54.0719 111 -70.2753 112 -70.6229 113 -70.9146 114 -70.8779 115 -70.7020 116 -70.5738 117 -70.6074 118 -70.7018 119 -71.1998 120 -70.8116 121 -77.2585 122 -75.8440 123 -75.8168 124 -75.9477 125 -76.0034 126 -76.8743 127 -76.1026 128 -76.1960 129 -76.1506 130 -76.1598 131 -77.3018 132 -76.1004 133 -75.9491 134 -75.5370 135 -75.7628 136 -77.1980 137 -75.8656 138 -76.0266 139 -76.0156 140 -75.8891 141 -77.1564 142 -76.7053 143 -76.4531 144 -76.0737 145 -75.9993 146 -37.9593 147 -38.1159 148 -37.6247 149 -37.6359 150 -37.7579 151 -37.7673 152 -37.4821 153 -37.5145 154 -37.7563 155 -37.6555 156 -38.4151 157 -38.2217 158 -37.2920 159 -37.4200 160 -36.9710 161 -37.2963 162 -37.3399 163 -37.4337 164 -37.5880 165 -37.4534 166 -38.2939 167 -38.1256 168 -37.2517 169 -37.7278 170 -37.4196 171 -37.4471 172 -37.6297 173 -37.7315 174 -38.0405 175 -37.8697 176 -38.1807 177 -38.2735 178 -37.2738 179 -37.6875 180 -37.3826 181 -37.2106 182 -37.8915 183 -38.1251 184 -38.1933 185 -37.7542 186 -38.3381 187 -38.3750 188 -37.7160 189 -37.7611 190 -37.6125 191 -37.8274 192 -36.9088 193 -37.0633 194 -37.3470 195 -37.5983 196 -39.8504 197 -36.8273 E-fermi : -0.4111 XC(G=0): -7.3474 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9953 2.00000 2 -22.6705 2.00000 3 -22.6492 2.00000 4 -22.6271 2.00000 5 -22.5922 2.00000 6 -22.5792 2.00000 7 -22.5769 2.00000 8 -22.5432 2.00000 9 -22.4704 2.00000 10 -22.4487 2.00000 11 -22.4023 2.00000 12 -22.3983 2.00000 13 -22.3527 2.00000 14 -22.2805 2.00000 15 -22.2259 2.00000 16 -22.1049 2.00000 17 -22.0892 2.00000 18 -21.9866 2.00000 19 -21.9373 2.00000 20 -21.8958 2.00000 21 -21.8828 2.00000 22 -21.8692 2.00000 23 -21.7997 2.00000 24 -21.7402 2.00000 25 -21.4943 2.00000 26 -20.2837 2.00000 27 -19.9518 2.00000 28 -19.8875 2.00000 29 -19.8835 2.00000 30 -19.7733 2.00000 31 -19.7322 2.00000 32 -19.7317 2.00000 33 -19.6940 2.00000 34 -19.6516 2.00000 35 -19.3874 2.00000 36 -18.1706 2.00000 37 -18.1032 2.00000 38 -17.9756 2.00000 39 -17.9332 2.00000 40 -17.7531 2.00000 41 -17.2898 2.00000 42 -17.1317 2.00000 43 -17.1154 2.00000 44 -16.9833 2.00000 45 -16.9061 2.00000 46 -16.8463 2.00000 47 -16.7663 2.00000 48 -16.6897 2.00000 49 -16.5930 2.00000 50 -16.4170 2.00000 51 -16.0280 2.00000 52 -15.9559 2.00000 53 -15.8611 2.00000 54 -15.7552 2.00000 55 -15.6232 2.00000 56 -15.3653 2.00000 57 -15.2787 2.00000 58 -15.2527 2.00000 59 -15.0706 2.00000 60 -15.0086 2.00000 61 -14.9916 2.00000 62 -14.7868 2.00000 63 -14.7581 2.00000 64 -14.7237 2.00000 65 -14.4241 2.00000 66 -14.3444 2.00000 67 -14.2876 2.00000 68 -14.2182 2.00000 69 -14.1987 2.00000 70 -14.1780 2.00000 71 -14.0868 2.00000 72 -14.0286 2.00000 73 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0.009521 10.53790 5.68295 9.05783 -0.001642 -0.009506 -0.003446 13.04860 4.89776 5.25304 -0.009582 0.004421 0.008230 8.77634 10.88239 6.95850 -0.006314 0.010723 0.002806 10.24420 9.67915 2.74278 -0.003291 0.002735 0.002436 1.35909 9.91024 11.98384 0.003412 0.000609 0.004597 1.04218 5.26939 0.48087 -0.005937 0.001389 0.002197 5.21933 10.36719 2.42496 0.005517 0.003571 0.007966 5.39266 11.62361 4.56183 -0.003114 0.007025 0.000517 2.22148 9.21790 6.21455 -0.013068 0.005522 0.007785 2.06302 7.94917 4.08110 -0.001479 0.004172 0.004104 6.50430 11.57632 6.73142 -0.000387 -0.001234 0.001101 7.52292 0.08791 7.76052 -0.003160 0.002284 -0.005521 3.60977 1.71984 8.54841 0.002120 0.002511 -0.002027 2.58516 13.15063 7.52816 0.000126 0.005815 0.001687 5.38337 6.19930 9.72884 0.000400 0.005946 -0.007439 8.92774 3.29615 11.92152 0.000811 -0.003016 0.005994 10.27941 7.69346 0.77674 -0.003719 0.003918 0.005789 12.01898 9.43282 0.86819 0.003859 0.001015 0.010336 10.16739 11.48452 11.10714 0.005922 0.005626 -0.002845 8.43322 9.73695 10.98137 0.003428 -0.000473 -0.003769 1.24882 11.84822 0.14313 0.000840 -0.004271 0.000786 1.80583 12.53786 2.46496 0.002394 -0.004182 -0.006877 11.07110 13.06822 3.28119 -0.003454 0.001606 -0.006426 10.51533 12.28161 1.00624 -0.004868 -0.001889 -0.003462 1.47844 1.83081 7.64597 -0.001405 -0.001354 0.005030 10.91966 12.22861 7.74849 -0.008926 -0.001113 -0.004752 9.80643 1.10788 11.98485 -0.006449 0.004485 0.005804 9.15711 1.88685 0.68819 -0.002777 0.008294 -0.001096 13.28109 2.67099 1.62619 0.000135 0.009705 0.003394 0.48238 1.85395 12.93381 0.004254 -0.003150 0.007633 8.94652 4.07670 1.18631 0.000677 -0.002165 -0.011876 7.04523 5.25775 2.25144 -0.002801 -0.003564 -0.005007 8.51596 4.13328 6.13250 -0.003309 0.001824 0.003178 10.40509 2.90131 5.05883 0.003775 -0.000505 0.001219 7.26207 9.10211 7.25141 -0.002884 0.000177 -0.001972 3.14484 6.15213 7.19879 -0.001692 -0.005647 -0.003075 1.11924 10.13682 9.33069 -0.003119 0.001962 -0.004746 13.42841 12.13303 9.97692 -0.004230 0.000117 -0.003342 3.59035 0.31844 11.58458 -0.000160 0.000842 -0.003537 4.75675 11.67034 11.07479 0.001747 0.001746 -0.002463 13.23834 3.36821 11.25610 -0.001733 0.007360 0.025003 11.51399 3.43228 9.46620 -0.000976 -0.002382 0.006706 1.17850 5.00482 6.95611 -0.002841 -0.004557 0.015546 2.91585 4.39813 8.60905 0.009614 -0.008816 -0.000151 11.82017 7.27696 3.75263 -0.000408 -0.000536 -0.000006 9.73503 8.43164 8.24765 0.002179 0.004467 0.007881 7.80077 10.63953 2.47236 0.002183 0.007301 -0.002562 6.38298 12.53546 1.73967 -0.001254 0.005009 0.001841 7.85153 1.43246 5.01773 0.007700 0.005055 0.014633 9.28121 13.00050 5.75957 0.011620 -0.008727 0.002660 4.01783 2.70915 3.05071 -0.000225 0.004962 0.002082 2.83776 3.45531 0.97668 0.012620 -0.008713 0.000614 5.87599 1.53668 12.12446 -0.011099 -0.001643 0.011957 7.07217 0.85929 0.62823 -0.010770 0.002709 -0.001765 11.29695 6.62399 10.39819 -0.017395 -0.006138 -0.009316 3.75287 2.87000 12.27814 0.013528 -0.009244 0.025467 ----------------------------------------------------------------------------------- total drift: -0.021315 -0.049446 0.067460 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6217076691 eV energy without entropy= -1428.6716909173 energy(sigma->0) = -1428.63836875 d Force = 0.4417192E-03[ 0.268E-03, 0.615E-03] d Energy = 0.4697202E-03-0.280E-04 d Force =-0.6421424E+00[-0.642E+00,-0.642E+00] d Ewald =-0.6421422E+00-0.163E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000470 1 .order -0.000442 -0.000615 -0.000268 (g-gl).g = 0.218E-02 g.g = 0.212E-02 gl.gl = 0.222E-02 g(Force) = 0.212E-02 g(Stress)= 0.000E+00 ortho = 0.726E-05 gamma = 0.98272 trial = 0.28969 opt step = 0.51373 (harmonic = 0.51373) maximal distance =0.00217388 next E = -1428.621783 (d E = -0.00055) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1688788E-04 (-0.7550536E-02) number of electron 692.0000063 magnetization augmentation part 29.5062806 magnetization free energy = -0.142862172450E+04 energy without entropy= -0.142867168773E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 2) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) :-0.1305108E-03 (-0.1609582E-03) number of electron 692.0000063 magnetization augmentation part 29.5060983 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9752 0.9752 free energy = -0.142862185501E+04 energy without entropy= -0.142867185012E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 3) --------------------------------------- eigenvalue-minimisations : 908 total energy-change (2. order) : 0.7725219E-05 (-0.4005857E-05) number of electron 692.0000063 magnetization augmentation part 29.5060983 magnetization free energy = -0.142862184729E+04 energy without entropy= -0.142867181816E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2401 3 -55.2572 4 -57.1719 5 -55.1034 6 -55.3068 7 -55.3227 8 -55.2080 9 -57.2460 10 -57.2667 11 -55.3540 12 -54.4382 13 -54.3216 14 -55.8709 15 -54.3725 16 -54.4898 17 -55.6875 18 -54.2640 19 -54.3671 20 -55.4105 21 -54.4207 22 -54.2579 23 -57.4308 24 -55.5417 25 -55.5398 26 -57.4756 27 -55.4422 28 -55.5483 29 -55.5140 30 -55.3613 31 -57.4106 32 -57.4578 33 -55.3342 34 -54.1354 35 -54.0872 36 -55.4510 37 -53.8995 38 -54.1605 39 -55.5913 40 -54.1564 41 -54.3240 42 -55.2731 43 -54.2834 44 -54.1447 45 -57.3205 46 -55.3458 47 -55.4273 48 -57.3134 49 -55.2953 50 -55.4991 51 -55.2673 52 -55.2124 53 -56.9558 54 -57.5110 55 -55.3860 56 -54.2180 57 -54.3092 58 -55.7157 59 -54.1913 60 -54.2873 61 -55.9959 62 -54.4008 63 -54.5758 64 -55.4228 65 -54.6794 66 -54.5218 67 -57.2366 68 -55.4061 69 -55.4033 70 -57.2929 71 -55.2429 72 -55.3473 73 -55.3946 74 -55.3266 75 -57.3321 76 -57.1810 77 -55.3164 78 -54.1792 79 -54.2349 80 -55.7604 81 -54.1476 82 -54.1976 83 -56.4627 84 -55.0456 85 -55.0412 86 -56.0536 87 -55.1959 88 -54.6338 89 -57.8844 90 -55.6120 91 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-37.2517 169 -37.7288 170 -37.4207 171 -37.4464 172 -37.6299 173 -37.7318 174 -38.0409 175 -37.8675 176 -38.1806 177 -38.2731 178 -37.2747 179 -37.6884 180 -37.3830 181 -37.2099 182 -37.8961 183 -38.1258 184 -38.1957 185 -37.7523 186 -38.3382 187 -38.3746 188 -37.7159 189 -37.7578 190 -37.6111 191 -37.8289 192 -36.9095 193 -37.0598 194 -37.3431 195 -37.5967 196 -39.8486 197 -36.8263 E-fermi : -0.4109 XC(G=0): -7.3474 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9987 2.00000 2 -22.6701 2.00000 3 -22.6499 2.00000 4 -22.6262 2.00000 5 -22.5895 2.00000 6 -22.5778 2.00000 7 -22.5773 2.00000 8 -22.5423 2.00000 9 -22.4714 2.00000 10 -22.4477 2.00000 11 -22.4017 2.00000 12 -22.3993 2.00000 13 -22.3515 2.00000 14 -22.2814 2.00000 15 -22.2264 2.00000 16 -22.1039 2.00000 17 -22.0893 2.00000 18 -21.9847 2.00000 19 -21.9358 2.00000 20 -21.8979 2.00000 21 -21.8816 2.00000 22 -21.8681 2.00000 23 -21.8004 2.00000 24 -21.7410 2.00000 25 -21.4892 2.00000 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0.291E+01 -.181E+01 0.484E+01 0.980E-03 -.523E-03 0.607E-03 ----------------------------------------------------------------------------------------------- 0.920E+01 0.440E+01 0.604E+02 -.497E-13 -.107E-11 -.139E-12 -.921E+01 -.446E+01 -.604E+02 -.184E-01 0.175E-01 0.570E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.61048 5.98697 11.93429 0.015048 -0.007552 0.018355 0.30171 6.68702 12.53922 0.003379 -0.001839 0.004787 0.39173 7.96061 11.95894 -0.001485 -0.002026 -0.002278 12.78635 8.07472 10.92322 0.015215 -0.000401 0.013178 1.31411 8.90431 12.39617 -0.001977 -0.000710 -0.000961 2.12030 8.49082 13.45047 -0.002513 0.005602 -0.011249 2.04272 7.20921 0.47583 -0.005562 -0.002912 -0.003648 1.13786 6.25543 0.02582 -0.005510 -0.002388 -0.004811 2.88652 7.18105 1.69770 0.001717 0.008643 0.002188 3.01002 9.32261 0.75672 0.006308 -0.010815 0.011159 3.64867 9.07708 3.12764 0.007542 0.009573 0.011918 4.58623 10.09854 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----------------------------------------------------------------------------------- total drift: -0.020738 -0.045519 0.043362 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6218472894 eV energy without entropy= -1428.6718181622 energy(sigma->0) = -1428.63850425 d Force = 0.1236081E-03[ 0.397E-04, 0.207E-03] d Energy = 0.1396203E-03-0.160E-04 d Force =-0.4963885E+00[-0.496E+00,-0.496E+00] d Ewald =-0.4963887E+00 0.188E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.2756243E-03 (-0.1663716E-01) number of electron 692.0000064 magnetization augmentation part 29.5065238 magnetization free energy = -0.142862213064E+04 energy without entropy= -0.142867206741E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 2) --------------------------------------- eigenvalue-minimisations : 996 total energy-change (2. order) :-0.2798040E-03 (-0.3515575E-03) number of electron 692.0000064 magnetization augmentation part 29.5065809 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0062 1.0062 free energy = -0.142862241044E+04 energy without entropy= -0.142867235083E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 3) --------------------------------------- eigenvalue-minimisations : 1060 total energy-change (2. order) : 0.1818680E-04 (-0.9782875E-05) number of electron 692.0000064 magnetization augmentation part 29.5064630 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4858 0.9790 1.9925 free energy = -0.142862239226E+04 energy without entropy= -0.142867226603E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 4) --------------------------------------- eigenvalue-minimisations : 908 total energy-change (2. order) : 0.1034008E-05 (-0.3883832E-05) number of electron 692.0000064 magnetization augmentation part 29.5064630 magnetization free energy = -0.142862239122E+04 energy without entropy= -0.142867229235E+04 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units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3809.57055 112.41596 -2895.29753 -173.85975 2273.14185 1137.74881 Hartree 6018.89248 9683.59535 6564.22621 -305.01554 1163.90564 217.69431 E(xc) -2772.54429 -2774.32495 -2771.86884 1.02988 5.80300 4.92401 Local -10842.69793-18518.59275-12354.04057 506.40667 -3365.65277 -1275.29042 n-local -1259.67642 -1258.61118 -1257.96083 -8.22813 0.10584 -5.24497 augment 137.10087 139.34846 140.84761 -0.37271 2.27900 0.25108 Kinetic 11612.02612 11703.55884 11658.93335 -17.77478 -81.46465 -75.54424 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.6553329 -16.7958833 -19.3462209 2.1856412 -1.8821035 4.5385680 in kB -13.4710806 -10.9540088 -12.6172985 1.4254406 -1.2274780 2.9599821 external PRESSURE = -12.3474626 kB Pullay stress = 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0.001596 -0.001754 -0.009811 7.76464 4.71927 2.86815 0.003477 -0.004242 -0.010375 7.64509 4.75623 4.25602 -0.010225 0.005012 0.008719 8.59658 4.09090 5.04304 -0.003741 0.003711 -0.009649 9.65225 3.40727 4.45155 0.003659 -0.003349 0.002106 5.41052 5.37485 5.43459 -0.000787 0.004411 -0.000523 5.13391 6.51474 6.38502 -0.005890 -0.001127 -0.001001 6.24247 7.36957 6.37555 0.006945 0.004248 -0.000351 7.18563 6.88349 5.34494 -0.005803 -0.001579 0.001349 6.38814 8.45047 7.24257 -0.005842 -0.005268 -0.005963 5.31883 8.65824 8.10222 0.000779 -0.006019 -0.003902 4.16510 7.87245 8.06303 -0.004923 -0.012718 -0.005352 4.04048 6.76859 7.21538 0.002461 -0.003950 -0.006311 3.16456 8.49396 8.97839 0.002652 0.001647 0.002746 5.12101 9.75749 9.07770 -0.007869 0.001250 -0.000904 3.05856 10.78331 10.05491 0.001420 -0.006591 -0.005127 1.69444 10.93809 9.78522 -0.003962 -0.000465 0.000624 1.02654 12.10842 10.13705 -0.005012 -0.006976 -0.001637 1.73125 13.18764 10.67764 -0.006751 -0.000332 0.002340 3.06049 12.98855 11.06605 -0.002059 -0.001237 0.000542 3.71715 11.79122 10.78081 -0.004179 -0.006822 -0.001631 1.50034 3.63989 10.08964 -0.007580 -0.002222 -0.015234 0.09778 3.06730 10.24719 0.006276 -0.014011 -0.014635 12.57126 3.59612 9.26121 0.003899 0.005941 0.000642 12.96825 4.30949 8.18190 0.015115 -0.001982 -0.010292 0.90696 4.52985 7.89964 -0.026435 -0.008209 0.000544 1.86393 4.18372 8.79014 0.011043 -0.000096 -0.011442 11.08519 5.88162 7.97409 -0.005406 -0.001341 -0.000363 10.87325 7.00178 7.05235 0.007872 0.001833 -0.006597 11.51590 6.71114 5.83968 -0.016478 0.009420 0.009446 12.30159 5.46646 6.03010 -0.009496 0.000345 0.003648 11.38834 7.53171 4.72144 -0.001031 0.004003 0.000008 10.63114 8.67988 4.93225 -0.003998 0.008632 0.004761 10.10901 9.01628 6.18321 0.007282 -0.007006 -0.008672 10.18812 8.18435 7.28788 -0.009619 0.007976 0.004152 9.33197 10.26343 6.05481 -0.006087 -0.000810 0.016552 10.09907 9.66250 3.95080 -0.003577 -0.006394 0.000220 8.61363 11.69299 4.17020 0.013020 -0.012435 0.009430 7.82389 11.57972 3.02197 -0.003814 0.000372 0.000774 7.03434 12.65195 2.60503 -0.015668 0.001512 -0.012218 7.03579 0.36972 3.35004 0.001253 -0.009612 -0.005567 7.86895 0.49464 4.46706 -0.003607 0.009054 0.003861 8.65812 12.90447 4.87323 -0.003975 -0.008965 -0.008940 5.58810 1.72829 1.95179 -0.002205 0.002184 0.001763 4.40140 2.45941 2.06041 0.011689 -0.004322 -0.001527 3.75515 2.86983 0.89736 0.003367 0.001265 -0.011140 4.27483 2.54655 13.17785 0.006967 -0.013787 0.008857 5.45874 1.81241 13.09415 -0.013058 0.007901 -0.016276 6.13511 1.40933 0.70701 -0.000522 0.003584 -0.007879 12.07513 6.87791 11.01530 -0.001944 0.003413 -0.000162 3.38574 8.50000 1.85485 -0.003576 0.001665 0.004522 6.18658 2.14762 8.88730 -0.005961 -0.001928 0.003341 8.40896 7.44382 12.41130 0.007800 0.010730 -0.001577 13.38046 13.01910 4.43233 -0.001905 0.003088 0.001942 12.28077 1.05432 10.94561 0.011434 0.002231 -0.000383 6.72194 5.62978 4.92521 0.012017 -0.008021 -0.005207 3.76463 9.66222 9.51512 -0.004955 -0.000667 -0.002237 12.04896 5.04184 7.37948 0.005360 -0.008062 0.001655 9.30687 10.57442 4.69196 0.001722 -0.006330 -0.002511 3.79150 11.10242 6.73956 0.000706 0.005864 0.005393 12.18677 4.86386 12.17724 -0.002497 -0.011766 0.003919 12.54400 8.98024 10.13818 0.004810 -0.004481 0.006705 3.08193 6.25300 2.46765 -0.000513 -0.001064 -0.000153 3.31832 10.49539 0.61523 0.004514 0.004285 0.001765 12.25954 11.48163 12.73787 -0.007661 -0.007471 0.004511 7.75190 1.04349 10.24909 -0.002177 -0.004332 0.005834 4.80865 3.82679 8.01730 0.007267 0.001573 0.001304 9.75535 5.74345 13.34177 0.000562 -0.004414 -0.005701 6.50030 8.42624 11.43944 0.003358 0.006316 -0.009229 10.92560 2.77019 2.59602 -0.014593 0.008446 -0.009728 11.93152 11.29520 5.08655 0.002300 -0.001809 0.004378 1.50580 1.26688 4.61706 -0.001599 -0.003729 0.003084 10.34960 13.31192 10.35348 -0.001706 0.000553 -0.003527 2.26963 3.70529 11.05466 0.015535 -0.006706 0.016134 1.23312 1.00753 10.88129 -0.011161 -0.002710 0.000993 4.71075 4.42764 5.14289 -0.005137 -0.006829 0.000955 8.17711 7.44699 4.90242 0.007206 0.003994 -0.000056 2.02831 8.09043 9.19792 -0.000534 -0.006482 -0.004987 5.93232 10.59915 9.41631 0.000949 -0.001521 -0.001968 6.21164 1.44369 3.15348 0.005426 -0.003751 0.001656 10.53853 5.68276 9.05783 0.000499 -0.005415 -0.007183 13.04739 4.89802 5.25237 0.009075 -0.010814 -0.004854 8.77592 10.88234 6.95889 -0.004592 0.007156 0.004727 10.24365 9.67925 2.74332 -0.001880 0.000092 0.002489 1.35916 9.91001 11.98415 0.003213 0.001881 0.002995 1.04177 5.26978 0.48200 -0.005000 -0.004878 0.006097 5.21942 10.36763 2.42526 0.004343 0.001757 0.006844 5.39266 11.62519 4.56214 -0.003982 0.000934 -0.002967 2.22113 9.22016 6.21493 -0.009481 0.003969 0.004141 2.06205 7.95011 4.08186 0.006550 0.012573 0.005421 6.50434 11.57672 6.73146 0.003262 -0.003995 0.000196 7.52338 0.08844 7.76101 -0.008131 0.001778 -0.005951 3.60993 1.72001 8.54882 0.002071 -0.000148 -0.003504 2.58536 13.15092 7.52795 -0.002671 0.003825 0.001766 5.38441 6.19990 9.72778 0.004969 0.000162 -0.006010 8.92731 3.29606 11.92255 -0.005726 0.003740 0.002548 10.27875 7.69348 0.77748 -0.003870 0.007471 0.002422 12.01847 9.43271 0.87038 0.000954 0.002484 0.005101 10.16909 11.48501 11.10760 0.008527 0.000872 0.001051 8.43508 9.73703 10.98027 0.008615 0.000270 0.000039 1.24804 11.84712 0.14415 0.012518 -0.006172 -0.008914 1.80586 12.53778 2.46658 0.001109 -0.005156 -0.009483 11.07065 13.06873 3.28199 0.005364 -0.001877 -0.014314 10.51496 12.28094 1.00683 0.003591 0.001774 -0.000616 1.47830 1.83061 7.64692 0.009976 0.005954 0.001812 10.91898 12.22946 7.74850 -0.013204 -0.005402 -0.005740 9.80597 1.10792 11.98387 -0.004654 0.004273 0.005628 9.15607 1.88779 0.68743 0.000920 0.006436 -0.003917 13.27937 2.67160 1.62605 0.005483 0.010363 0.006252 0.48254 1.85347 12.93356 -0.006204 -0.002050 0.011618 8.94499 4.07708 1.18472 0.001052 -0.002925 -0.003148 7.04399 5.25849 2.25086 0.005140 -0.010707 0.003347 8.51706 4.13298 6.13148 -0.004621 0.001945 0.008345 10.40614 2.90102 5.05678 -0.003992 0.004517 -0.004910 7.26154 9.10216 7.25093 -0.000510 0.001540 -0.002316 3.14470 6.15152 7.19806 0.003688 -0.001742 -0.002647 1.11854 10.13661 9.32981 -0.002137 0.002334 -0.004160 13.42791 12.13302 9.97607 -0.002808 0.000069 -0.002152 3.58998 0.31817 11.58335 0.003285 0.007516 0.001352 4.75651 11.67015 11.07370 0.000024 0.002408 -0.001914 13.23965 3.36809 11.25651 -0.002379 0.007849 0.026552 11.51420 3.43228 9.46669 0.002546 -0.001847 0.007718 1.17827 5.00463 6.95634 -0.001021 0.002288 0.001225 2.91648 4.39693 8.60782 0.001729 -0.008150 -0.001638 11.81961 7.27670 3.75311 0.001645 -0.000017 -0.008581 9.73512 8.43242 8.24802 0.004265 0.000146 0.006988 7.80076 10.63886 2.47180 0.002413 0.016922 0.004210 6.38312 12.53533 1.73987 0.001683 0.005932 0.004047 7.85232 1.43223 5.01873 0.004297 0.002424 0.007751 9.28168 12.99951 5.75956 0.009381 -0.005700 0.003357 4.01886 2.70983 3.05078 0.000337 0.004734 0.006494 2.83746 3.45556 0.97727 0.012986 -0.007537 0.004176 5.87450 1.53592 12.12447 -0.009785 -0.001376 0.011218 7.07243 0.85888 0.62773 -0.024423 0.009945 -0.002418 11.29692 6.62348 10.39824 -0.003320 -0.003435 0.001635 3.75231 2.86955 12.27902 0.002147 -0.002261 0.007067 ----------------------------------------------------------------------------------- total drift: -0.013246 -0.048908 0.064739 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6223912221 eV energy without entropy= -1428.6722923512 energy(sigma->0) = -1428.63902493 d Force = 0.5162618E-03[ 0.281E-03, 0.751E-03] d Energy = 0.5439327E-03-0.277E-04 d Force =-0.1142383E+01[-0.114E+01,-0.114E+01] d Ewald =-0.1142384E+01 0.491E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000544 1 .order -0.000516 -0.000751 -0.000281 (g-gl).g = 0.188E-02 g.g = 0.209E-02 gl.gl = 0.212E-02 g(Force) = 0.209E-02 g(Stress)= 0.000E+00 ortho = 0.177E-03 gamma = 0.88697 trial = 0.33450 opt step = 0.53457 (harmonic = 0.53457) maximal distance =0.00208995 next E = -1428.622448 (d E = -0.00060) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1878410E-04 (-0.6005437E-02) number of electron 692.0000065 magnetization augmentation part 29.5067670 magnetization free energy = -0.142862241104E+04 energy without entropy= -0.142867221459E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 2) --------------------------------------- eigenvalue-minimisations : 996 total energy-change (2. order) :-0.1055469E-03 (-0.1310617E-03) number of electron 692.0000065 magnetization augmentation part 29.5067647 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9692 0.9692 free energy = -0.142862251659E+04 energy without entropy= -0.142867234695E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 3) --------------------------------------- eigenvalue-minimisations : 868 total energy-change (2. order) : 0.6632094E-05 (-0.3450255E-05) number of electron 692.0000065 magnetization augmentation part 29.5067647 magnetization free energy = -0.142862250995E+04 energy without entropy= -0.142867227505E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1511 2 -55.2417 3 -55.2590 4 -57.1702 5 -55.1045 6 -55.3078 7 -55.3238 8 -55.2090 9 -57.2471 10 -57.2678 11 -55.3569 12 -54.4401 13 -54.3237 14 -55.8714 15 -54.3742 16 -54.4921 17 -55.6867 18 -54.2634 19 -54.3667 20 -55.4098 21 -54.4206 22 -54.2574 23 -57.4301 24 -55.5418 25 -55.5398 26 -57.4753 27 -55.4425 28 -55.5480 29 -55.5136 30 -55.3613 31 -57.4089 32 -57.4576 33 -55.3329 34 -54.1351 35 -54.0866 36 -55.4499 37 -53.8981 38 -54.1599 39 -55.5895 40 -54.1547 41 -54.3235 42 -55.2717 43 -54.2830 44 -54.1440 45 -57.3201 46 -55.3451 47 -55.4268 48 -57.3134 49 -55.2945 50 -55.4981 51 -55.2661 52 -55.2116 53 -56.9549 54 -57.5105 55 -55.3857 56 -54.2175 57 -54.3085 58 -55.7150 59 -54.1904 60 -54.2876 61 -55.9964 62 -54.4018 63 -54.5765 64 -55.4226 65 -54.6797 66 -54.5222 67 -57.2350 68 -55.4055 69 -55.4032 70 -57.2945 71 -55.2426 72 -55.3470 73 -55.3946 74 -55.3267 75 -57.3329 76 -57.1803 77 -55.3167 78 -54.1799 79 -54.2354 80 -55.7603 81 -54.1477 82 -54.1978 83 -56.4652 84 -55.0449 85 -55.0413 86 -56.0538 87 -55.1934 88 -54.6321 89 -57.8824 90 -55.6133 91 -55.6179 92 -57.7309 93 -55.4263 94 -55.4557 95 -55.4345 96 -55.4137 97 -57.3574 98 -57.3091 99 -55.4658 100 -54.5609 101 -54.4500 102 -55.8825 103 -54.3301 104 -54.5366 105 -55.4856 106 -53.8131 107 -53.8764 108 -53.6792 109 -54.0032 110 -54.0723 111 -70.2685 112 -70.6280 113 -70.9112 114 -70.8782 115 -70.7011 116 -70.5776 117 -70.6070 118 -70.6990 119 -71.2014 120 -70.8082 121 -77.2590 122 -75.8440 123 -75.8149 124 -75.9479 125 -76.0038 126 -76.8731 127 -76.1027 128 -76.1956 129 -76.1482 130 -76.1599 131 -77.3003 132 -76.1008 133 -75.9488 134 -75.5362 135 -75.7698 136 -77.1980 137 -75.8635 138 -76.0304 139 -76.0180 140 -75.8870 141 -77.1554 142 -76.7016 143 -76.4556 144 -76.0716 145 -76.0000 146 -37.9605 147 -38.1200 148 -37.6242 149 -37.6362 150 -37.7550 151 -37.7630 152 -37.4829 153 -37.5141 154 -37.7561 155 -37.6572 156 -38.4120 157 -38.2177 158 -37.2905 159 -37.4186 160 -36.9678 161 -37.2928 162 -37.3448 163 -37.4341 164 -37.5831 165 -37.4498 166 -38.3000 167 -38.1280 168 -37.2520 169 -37.7274 170 -37.4196 171 -37.4439 172 -37.6294 173 -37.7296 174 -38.0422 175 -37.8667 176 -38.1811 177 -38.2709 178 -37.2756 179 -37.6885 180 -37.3857 181 -37.2099 182 -37.8898 183 -38.1215 184 -38.1980 185 -37.7528 186 -38.3406 187 -38.3747 188 -37.7138 189 -37.7601 190 -37.6121 191 -37.8276 192 -36.9074 193 -37.0674 194 -37.3482 195 -37.5924 196 -39.8398 197 -36.8371 E-fermi : -0.4099 XC(G=0): -7.3474 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9948 2.00000 2 -22.6711 2.00000 3 -22.6496 2.00000 4 -22.6268 2.00000 5 -22.5955 2.00000 6 -22.5783 2.00000 7 -22.5780 2.00000 8 -22.5427 2.00000 9 -22.4738 2.00000 10 -22.4491 2.00000 11 -22.4065 2.00000 12 -22.4004 2.00000 13 -22.3530 2.00000 14 -22.2845 2.00000 15 -22.2246 2.00000 16 -22.1051 2.00000 17 -22.0893 2.00000 18 -21.9863 2.00000 19 -21.9367 2.00000 20 -21.8955 2.00000 21 -21.8838 2.00000 22 -21.8717 2.00000 23 -21.7996 2.00000 24 -21.7397 2.00000 25 -21.5123 2.00000 26 -20.2858 2.00000 27 -19.9499 2.00000 28 -19.8888 2.00000 29 -19.8804 2.00000 30 -19.7744 2.00000 31 -19.7365 2.00000 32 -19.7340 2.00000 33 -19.6940 2.00000 34 -19.6501 2.00000 35 -19.3802 2.00000 36 -18.1711 2.00000 37 -18.1020 2.00000 38 -17.9769 2.00000 39 -17.9307 2.00000 40 -17.7528 2.00000 41 -17.2887 2.00000 42 -17.1314 2.00000 43 -17.1154 2.00000 44 -16.9820 2.00000 45 -16.9054 2.00000 46 -16.8460 2.00000 47 -16.7662 2.00000 48 -16.6888 2.00000 49 -16.5916 2.00000 50 -16.4144 2.00000 51 -16.0276 2.00000 52 -15.9560 2.00000 53 -15.8609 2.00000 54 -15.7555 2.00000 55 -15.6233 2.00000 56 -15.3649 2.00000 57 -15.2815 2.00000 58 -15.2515 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0.007867 -0.013228 0.005897 8.51742 4.13289 6.13117 -0.004807 0.001896 0.009866 10.40649 2.90093 5.05608 -0.005455 0.005381 -0.006538 7.26136 9.10218 7.25076 0.000362 0.002141 -0.002427 3.14465 6.15129 7.19780 0.005654 -0.000548 -0.002599 1.11829 10.13655 9.32950 -0.002208 0.002229 -0.004060 13.42773 12.13301 9.97577 -0.002170 -0.000113 -0.001751 3.58986 0.31810 11.58292 0.004211 0.009731 0.002921 4.75643 11.67010 11.07332 -0.000284 0.002588 -0.001601 13.24008 3.36810 11.25681 -0.000587 0.005596 0.019919 11.51426 3.43226 9.46689 0.006312 -0.000770 0.007345 1.17819 5.00456 6.95646 -0.001122 0.004434 -0.003760 2.91671 4.39648 8.60741 0.001213 -0.007064 -0.003867 11.81943 7.27661 3.75325 0.002180 0.000322 -0.011374 9.73517 8.43269 8.24818 0.004898 -0.001088 0.006653 7.80077 10.63868 2.47161 0.002153 0.019805 0.006171 6.38319 12.53531 1.73997 0.000242 0.005274 0.001475 7.85262 1.43216 5.01912 0.002776 0.003353 0.006048 9.28189 12.99915 5.75958 0.007754 -0.004396 0.002645 4.01921 2.71009 3.05083 0.001432 0.004247 0.007280 2.83746 3.45558 0.97747 0.006875 -0.003054 0.005972 5.87393 1.53567 12.12457 -0.006771 -0.002907 0.005367 7.07244 0.85876 0.62756 -0.028033 0.012028 -0.003012 11.29686 6.62328 10.39824 0.001918 -0.002494 0.005439 3.75218 2.86936 12.27944 -0.005023 0.002094 -0.005383 ----------------------------------------------------------------------------------- total drift: -0.021117 -0.044876 0.044842 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6225099550 eV energy without entropy= -1428.6722750520 energy(sigma->0) = -1428.63909832 d Force = 0.1066483E-03[ 0.451E-04, 0.168E-03] d Energy = 0.1187329E-03-0.121E-04 d Force =-0.6830319E+00[-0.683E+00,-0.683E+00] d Ewald =-0.6830321E+00 0.286E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1933768E-03 (-0.1950377E-01) number of electron 692.0000067 magnetization augmentation part 29.5064054 magnetization free energy = -0.142862270996E+04 energy without entropy= -0.142867244131E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 2) --------------------------------------- eigenvalue-minimisations : 988 total energy-change (2. order) :-0.3253446E-03 (-0.4108468E-03) number of electron 692.0000067 magnetization augmentation part 29.5062651 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0063 1.0063 free energy = -0.142862303531E+04 energy without entropy= -0.142867264574E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 3) --------------------------------------- eigenvalue-minimisations : 1076 total energy-change (2. order) : 0.2153606E-04 (-0.1172803E-04) number of electron 692.0000067 magnetization augmentation part 29.5061528 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4807 0.9849 1.9766 free energy = -0.142862301377E+04 energy without entropy= -0.142867261270E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 4) --------------------------------------- eigenvalue-minimisations : 916 total energy-change (2. order) : 0.1346561E-05 (-0.4366031E-05) number of electron 692.0000067 magnetization augmentation part 29.5061528 magnetization free energy = -0.142862301243E+04 energy without entropy= -0.142867250971E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1513 2 -55.2426 3 -55.2601 4 -57.1706 5 -55.1053 6 -55.3089 7 -55.3247 8 -55.2095 9 -57.2479 10 -57.2688 11 -55.3590 12 -54.4418 13 -54.3253 14 -55.8726 15 -54.3762 16 -54.4941 17 -55.6865 18 -54.2635 19 -54.3665 20 -55.4099 21 -54.4206 22 -54.2575 23 -57.4300 24 -55.5414 25 -55.5395 26 -57.4754 27 -55.4421 28 -55.5476 29 -55.5131 30 -55.3605 31 -57.4079 32 -57.4570 33 -55.3319 34 -54.1342 35 -54.0853 36 -55.4494 37 -53.8971 38 -54.1593 39 -55.5886 40 -54.1544 41 -54.3233 42 -55.2712 43 -54.2820 44 -54.1429 45 -57.3195 46 -55.3447 47 -55.4268 48 -57.3140 49 -55.2944 50 -55.4977 51 -55.2660 52 -55.2113 53 -56.9544 54 -57.5110 55 -55.3851 56 -54.2163 57 -54.3070 58 -55.7146 59 -54.1898 60 -54.2875 61 -55.9972 62 -54.4010 63 -54.5761 64 -55.4226 65 -54.6807 66 -54.5226 67 -57.2350 68 -55.4069 69 -55.4046 70 -57.2948 71 -55.2439 72 -55.3482 73 -55.3954 74 -55.3272 75 -57.3335 76 -57.1818 77 -55.3184 78 -54.1806 79 -54.2358 80 -55.7614 81 -54.1490 82 -54.1993 83 -56.4645 84 -55.0483 85 -55.0435 86 -56.0553 87 -55.1939 88 -54.6329 89 -57.8834 90 -55.6134 91 -55.6180 92 -57.7303 93 -55.4267 94 -55.4555 95 -55.4342 96 -55.4136 97 -57.3574 98 -57.3081 99 -55.4649 100 -54.5601 101 -54.4489 102 -55.8818 103 -54.3299 104 -54.5363 105 -55.4834 106 -53.8113 107 -53.8745 108 -53.6759 109 -54.0005 110 -54.0701 111 -70.2693 112 -70.6285 113 -70.9118 114 -70.8777 115 -70.7021 116 -70.5767 117 -70.6085 118 -70.7015 119 -71.2019 120 -70.8072 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 8.423 -0.008 0.004 -0.002 -0.003 0.005 -4.291 0.002 -0.008 8.401 -0.004 -0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398 0.004 0.006 8.423 -0.008 0.004 -18.615 0.013 -0.004 0.007 0.009 -0.008 8.401 -0.004 0.013 -18.583 0.011 0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574 total augmentation occupancy for first ion, spin component: 1 9.122 -4.356 -0.450 -0.033 -0.313 -0.105 -0.004 -0.070 -4.356 2.232 0.284 0.053 0.240 0.067 0.003 0.045 -0.450 0.284 1.886 -0.198 0.248 0.204 -0.039 0.035 -0.033 0.053 -0.198 1.400 0.209 -0.039 0.119 0.027 -0.313 0.240 0.248 0.209 1.525 0.035 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0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.7220172 -16.8451221 -19.3874676 2.1248477 -1.8750978 4.4569139 in kB -13.5145710 -10.9861215 -12.6441989 1.3857920 -1.2229091 2.9067286 external PRESSURE = -12.3816305 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- 12.61138 5.98621 11.93543 -0.016031 -0.007849 -0.008481 0.30207 6.68653 12.54045 -0.001515 0.006230 -0.009008 0.39224 7.96006 11.95955 -0.001917 -0.000057 -0.001441 12.78703 8.07422 10.92394 -0.012157 -0.013549 -0.006356 1.31448 8.90392 12.39649 0.001917 0.004363 -0.000336 2.12110 8.49084 13.45055 0.002027 -0.002823 0.004877 2.04315 7.20925 0.47640 -0.000113 0.004644 0.003574 1.13791 6.25545 0.02700 0.004044 -0.003310 0.005289 2.88639 7.18190 1.69904 -0.003853 -0.006085 -0.005085 3.01069 9.32277 0.75769 -0.001684 0.006292 -0.012607 3.64881 9.07775 3.12853 0.002947 0.002552 0.002476 4.58638 10.09903 3.26843 0.007870 0.009759 0.006822 4.67914 10.80960 4.46701 -0.001136 0.003314 -0.000569 3.82654 10.47750 5.51790 -0.001135 0.003386 0.013198 2.89466 9.43972 5.38623 -0.008552 0.000774 0.006163 2.80488 8.74049 4.19625 0.000019 0.005750 0.005285 4.47177 12.27682 7.04459 0.003927 0.002736 0.011271 5.85995 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3.75330 0.000105 0.001899 -0.008009 9.73533 8.43312 8.24854 0.003522 -0.001262 0.008343 7.80082 10.63871 2.47141 0.001668 0.012210 0.002439 6.38330 12.53537 1.74015 -0.008331 0.003777 -0.010855 7.85315 1.43210 5.01985 0.000379 0.003190 0.002436 9.28237 12.99847 5.75966 -0.001192 -0.003231 -0.007597 4.01980 2.71058 3.05104 0.004698 0.002090 0.001111 2.83756 3.45556 0.97790 0.002700 0.000536 0.005836 5.87289 1.53520 12.12481 -0.002799 -0.004532 -0.009104 7.07201 0.85876 0.62722 -0.017915 0.005997 -0.006168 11.29679 6.62292 10.39832 0.011553 0.000046 0.012827 3.75188 2.86909 12.28002 -0.007700 0.002798 -0.008592 ----------------------------------------------------------------------------------- total drift: -0.010171 -0.041448 0.060397 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6230124259 eV energy without entropy= -1428.6725097066 energy(sigma->0) = -1428.63951152 d Force = 0.4721316E-03[ 0.193E-03, 0.751E-03] d Energy = 0.5024710E-03-0.303E-04 d Force =-0.8678337E+00[-0.868E+00,-0.868E+00] d Ewald =-0.8678334E+00-0.293E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000502 1 .order -0.000472 -0.000751 -0.000193 (g-gl).g = 0.202E-02 g.g = 0.200E-02 gl.gl = 0.209E-02 g(Force) = 0.200E-02 g(Stress)= 0.000E+00 ortho = 0.225E-03 gamma = 0.96846 trial = 0.33785 opt step = 0.45503 (harmonic = 0.45503) maximal distance =0.00182325 next E = -1428.623016 (d E = -0.00051) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1661629E-04 (-0.2373190E-02) number of electron 692.0000067 magnetization augmentation part 29.5061495 magnetization free energy = -0.142862303039E+04 energy without entropy= -0.142867251834E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 2) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) :-0.4121140E-04 (-0.5169229E-04) number of electron 692.0000067 magnetization augmentation part 29.5060679 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9978 0.9978 free energy = -0.142862307160E+04 energy without entropy= -0.142867249320E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 3) --------------------------------------- eigenvalue-minimisations : 628 total energy-change (2. order) : 0.2682784E-05 (-0.1242189E-05) number of electron 692.0000067 magnetization augmentation part 29.5060679 magnetization free energy = -0.142862306892E+04 energy without entropy= -0.142867247077E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1511 2 -55.2432 3 -55.2604 4 -57.1702 5 -55.1054 6 -55.3091 7 -55.3249 8 -55.2099 9 -57.2485 10 -57.2694 11 -55.3601 12 -54.4427 13 -54.3265 14 -55.8732 15 -54.3768 16 -54.4946 17 -55.6868 18 -54.2639 19 -54.3669 20 -55.4101 21 -54.4208 22 -54.2578 23 -57.4300 24 -55.5414 25 -55.5394 26 -57.4752 27 -55.4421 28 -55.5476 29 -55.5129 30 -55.3606 31 -57.4076 32 -57.4566 33 -55.3308 34 -54.1340 35 -54.0851 36 -55.4485 37 -53.8963 38 -54.1585 39 -55.5877 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-0.001766 0.011109 0.015997 10.57080 1.48274 12.66041 -0.001644 0.002424 -0.003301 10.20338 1.92884 0.39148 -0.000297 0.004584 -0.000700 11.17322 2.39480 1.28089 -0.002101 -0.002994 -0.013641 12.51907 2.35827 0.90732 0.014148 0.004429 0.007326 12.89465 1.89032 13.18867 -0.015564 -0.004282 -0.006640 9.78048 3.38749 3.05174 -0.010465 0.005203 0.008728 8.82437 4.03683 2.26238 -0.002169 0.000999 -0.005626 7.76375 4.71932 2.86699 0.003802 -0.005524 0.011891 7.64473 4.75612 4.25549 0.011182 -0.010200 -0.020208 8.59699 4.09061 5.04171 -0.001165 0.000689 0.001946 9.65267 3.40687 4.44980 -0.015690 0.010703 -0.014557 5.41102 5.37444 5.43384 -0.016391 -0.013548 -0.001710 5.13382 6.51431 6.38421 0.006573 0.005613 -0.004358 6.24270 7.36942 6.37474 -0.015150 -0.007582 0.000657 7.18564 6.88330 5.34453 0.017094 -0.005448 -0.012174 6.38767 8.45010 7.24167 0.001107 0.010217 0.004644 5.31840 8.65766 8.10162 -0.007155 -0.003715 -0.000008 4.16462 7.87166 8.06266 0.008767 -0.005644 -0.008969 4.04045 6.76805 7.21455 -0.004783 -0.009709 -0.005902 3.16420 8.49316 8.97806 -0.005734 -0.001493 0.002332 5.12007 9.75743 9.07709 0.006198 -0.001456 -0.009195 3.05780 10.78270 10.05435 -0.001731 0.000464 -0.001935 1.69359 10.93771 9.78448 0.001989 -0.004178 0.000284 1.02581 12.10792 10.13642 -0.003449 0.000353 0.000914 1.73057 13.18710 10.67733 -0.007132 -0.001071 0.002641 3.05994 12.98826 11.06533 -0.000777 -0.002872 0.000556 3.71656 11.79085 10.78015 -0.003047 -0.009992 -0.005455 1.50134 3.63885 10.08832 0.021131 0.001495 0.010622 0.09868 3.06644 10.24705 -0.007184 0.021260 0.015905 12.57171 3.59653 9.26168 -0.002053 -0.003997 0.003409 12.96845 4.30959 8.18187 -0.008540 -0.008115 0.001689 0.90601 4.52942 7.89946 0.026193 -0.000550 -0.006202 1.86461 4.18325 8.78857 -0.017255 -0.016857 0.011417 11.08555 5.88195 7.97400 -0.003169 -0.011824 -0.000374 10.87331 7.00195 7.05228 -0.008579 0.016659 0.021843 11.51540 6.71142 5.84002 -0.005144 0.003390 -0.008499 12.30101 5.46652 6.03018 0.010523 -0.013594 -0.018668 11.38785 7.53195 4.72163 0.001462 -0.001514 0.002922 10.63082 8.68007 4.93282 0.007584 -0.005807 -0.005990 10.10931 9.01626 6.18375 -0.010841 0.004887 0.009457 10.18788 8.18473 7.28852 0.007763 -0.009063 -0.004324 9.33152 10.26310 6.05604 -0.000322 0.006416 -0.011802 10.09869 9.66191 3.95143 -0.014175 0.014538 0.003915 8.61377 11.69228 4.17041 -0.007549 0.003292 -0.004558 7.82379 11.57920 3.02170 0.005477 0.009900 0.015148 7.03443 12.65165 2.60464 0.005170 0.005013 0.014412 7.03623 0.36945 3.34979 0.004110 0.002825 0.012851 7.86913 0.49506 4.46740 0.004419 -0.021056 -0.003980 8.65800 12.90414 4.87320 0.007459 -0.008420 0.004694 5.58875 1.72817 1.95196 -0.000308 0.006359 -0.014578 4.40264 2.45986 2.06055 -0.016636 0.010340 0.001284 3.75507 2.87046 0.89771 0.033221 -0.019571 0.011324 4.27429 2.54632 13.17852 -0.003136 -0.005388 0.005945 5.45762 1.81237 13.09379 0.004422 -0.003549 0.022616 6.13504 1.40939 0.70638 -0.015322 0.008703 0.005492 12.07554 6.87729 11.01562 -0.002808 -0.003450 0.002346 3.38588 8.50027 1.85540 0.000158 0.010194 0.015671 6.18661 2.14737 8.88821 -0.004206 0.002061 0.004497 8.40980 7.44427 12.41030 0.007799 0.008885 -0.003400 13.38018 13.01891 4.43311 0.003404 0.006769 -0.011790 12.28039 1.05444 10.94518 0.007348 0.002507 0.000822 6.72236 5.62918 4.92482 -0.001621 0.010847 0.007322 3.76393 9.66160 9.51481 -0.004157 -0.001355 -0.004305 12.04917 5.04179 7.37928 -0.000801 -0.001350 0.003001 9.30643 10.57398 4.69271 0.005310 -0.014556 0.003405 3.79226 11.10276 6.74044 0.005465 -0.000595 -0.014242 12.18679 4.86308 12.17727 0.013035 0.010710 0.004215 12.54363 8.97931 10.13831 0.010689 -0.002725 0.010496 3.08131 6.25413 2.46936 -0.000990 -0.007345 0.004667 3.31848 10.49577 0.61598 0.004542 0.000449 0.003136 12.26014 11.48135 12.73949 0.000438 -0.002407 -0.005736 7.75089 1.04299 10.25110 -0.006045 -0.000086 0.005564 4.80986 3.82651 8.01689 0.001845 0.006061 -0.005212 9.75589 5.74379 13.34066 0.008490 -0.005730 -0.000238 6.50238 8.42737 11.43714 0.003418 0.005335 -0.013079 10.92463 2.77137 2.59386 -0.007759 0.007478 0.001550 11.93098 11.29536 5.08704 0.002010 -0.002616 0.000985 1.50608 1.26604 4.61694 0.001441 -0.001455 0.000006 10.34915 13.31168 10.35317 -0.002085 0.002499 -0.001505 2.27167 3.70390 11.05332 -0.009669 -0.009968 -0.019306 1.23221 1.00673 10.88189 -0.005889 -0.005128 0.000966 4.71144 4.42672 5.14226 0.004659 0.007021 0.004520 8.17767 7.44619 4.90195 -0.005506 -0.000223 0.006471 2.02792 8.08945 9.19745 0.003115 -0.004955 -0.004992 5.93119 10.59973 9.41489 -0.007878 -0.006396 -0.005367 6.21201 1.44351 3.15382 0.005370 -0.006304 -0.010486 10.53923 5.68235 9.05763 -0.004311 -0.001333 0.000571 13.04633 4.89794 5.25148 -0.008022 0.001780 0.011926 8.77530 10.88252 6.95948 -0.004646 0.002766 0.012806 10.24298 9.67937 2.74398 0.000394 -0.005543 -0.001255 1.35935 9.90982 11.98460 0.002105 0.000289 0.001793 1.04114 5.27005 0.48346 -0.002838 -0.001389 0.005089 5.21967 10.36817 2.42584 0.004623 0.000660 0.002954 5.39251 11.62694 4.56238 -0.008258 -0.009751 -0.006648 2.22041 9.22276 6.21550 0.000407 0.005047 -0.004991 2.06121 7.95158 4.08288 0.009082 0.014677 0.003486 6.50449 11.57701 6.73152 0.007191 -0.005296 0.000203 7.52359 0.08908 7.76134 -0.005401 0.001704 -0.004412 3.61017 1.72020 8.54916 0.001068 -0.001074 -0.003083 2.58549 13.15137 7.52777 -0.006311 0.000506 0.001686 5.38573 6.20057 9.72640 0.006591 -0.000892 -0.005424 8.92664 3.29610 11.92378 -0.006322 0.005173 0.003105 10.27789 7.69376 0.77840 -0.003028 0.012973 -0.002745 12.01794 9.43269 0.87296 -0.003188 0.003551 -0.000518 10.17125 11.48558 11.10814 0.011229 -0.005246 0.005194 8.43740 9.73712 10.97906 0.016457 0.000749 0.005601 1.24762 11.84570 0.14496 0.005519 -0.000926 -0.000939 1.80595 12.53752 2.46802 -0.007039 -0.005647 -0.012971 11.07035 13.06921 3.28237 0.001904 0.000268 -0.009141 10.51469 12.28027 1.00745 0.001408 0.004770 -0.000273 1.47849 1.83061 7.64804 0.001540 -0.001671 0.001326 10.91777 12.23021 7.74831 -0.001852 0.002718 -0.005915 9.80532 1.10812 11.98299 -0.001894 0.004317 0.005900 9.15497 1.88904 0.68647 0.001767 0.003023 -0.008352 13.27768 2.67265 1.62613 -0.003054 0.004702 -0.002801 0.48251 1.85286 12.93371 -0.011323 -0.000645 0.014734 8.94334 4.07739 1.18290 0.001222 -0.003049 -0.002181 7.04281 5.25891 2.25036 0.005272 -0.011723 0.002629 8.51810 4.13272 6.13068 -0.003929 0.001452 -0.006323 10.40716 2.90085 5.05438 -0.003803 0.003994 -0.004667 7.26096 9.10227 7.25033 -0.005308 -0.002138 -0.002723 3.14467 6.15078 7.19717 0.006731 -0.000411 -0.003213 1.11769 10.13647 9.32872 -0.002553 0.000686 -0.004088 13.42728 12.13300 9.97506 -0.003934 -0.001345 -0.001633 3.58969 0.31815 11.58205 0.001701 0.005940 0.001493 4.75625 11.67003 11.07245 -0.004754 0.002266 -0.002362 13.24100 3.36823 11.25790 0.010703 -0.004372 -0.013575 11.51452 3.43221 9.46749 0.011237 0.000910 0.005820 1.17799 5.00450 6.95665 -0.006677 0.004818 -0.005793 2.91723 4.39532 8.60642 0.004500 -0.002861 -0.008774 11.81907 7.27642 3.75332 -0.000596 0.002428 -0.006850 9.73538 8.43327 8.24867 0.003164 -0.001265 0.008960 7.80084 10.63873 2.47134 0.001572 0.009531 0.001183 6.38333 12.53539 1.74022 -0.011007 0.003360 -0.014901 7.85333 1.43208 5.02011 -0.000469 0.003157 0.001245 9.28253 12.99824 5.75968 -0.004136 -0.002764 -0.010821 4.02000 2.71075 3.05111 0.006045 0.001402 -0.001014 2.83760 3.45556 0.97806 0.001430 0.001804 0.005765 5.87253 1.53504 12.12489 -0.001602 -0.005114 -0.013849 7.07186 0.85877 0.62711 -0.014490 0.003857 -0.007055 11.29676 6.62279 10.39835 0.014690 0.000912 0.015366 3.75178 2.86899 12.28023 -0.008190 0.002707 -0.008809 ----------------------------------------------------------------------------------- total drift: -0.013941 -0.044904 0.042823 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6230689174 eV energy without entropy= -1428.6724707728 energy(sigma->0) = -1428.63953620 d Force = 0.4878240E-04[ 0.305E-04, 0.671E-04] d Energy = 0.5649147E-04-0.771E-05 d Force =-0.3009178E+00[-0.301E+00,-0.301E+00] d Ewald =-0.3009181E+00 0.307E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.2136690E-03 (-0.1634566E-01) number of electron 692.0000069 magnetization augmentation part 29.5069040 magnetization free energy = -0.142862328527E+04 energy without entropy= -0.142867271494E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 2) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) :-0.2760491E-03 (-0.3475125E-03) number of electron 692.0000069 magnetization augmentation part 29.5068680 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9713 0.9713 free energy = -0.142862356132E+04 energy without entropy= -0.142867293677E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 3) --------------------------------------- eigenvalue-minimisations : 1060 total energy-change (2. order) : 0.1794990E-04 (-0.9418307E-05) number of electron 692.0000069 magnetization augmentation part 29.5067182 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4684 0.9985 1.9382 free energy = -0.142862354337E+04 energy without entropy= -0.142867293246E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 4) --------------------------------------- eigenvalue-minimisations : 916 total energy-change (2. order) : 0.1566950E-06 (-0.4250192E-05) number of electron 692.0000069 magnetization augmentation part 29.5067182 magnetization free energy = -0.142862354321E+04 energy without entropy= -0.142867289767E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1519 2 -55.2432 3 -55.2605 4 -57.1707 5 -55.1062 6 -55.3101 7 -55.3258 8 -55.2104 9 -57.2481 10 -57.2695 11 -55.3593 12 -54.4420 13 -54.3253 14 -55.8732 15 -54.3760 16 -54.4940 17 -55.6872 18 -54.2645 19 -54.3673 20 -55.4107 21 -54.4213 22 -54.2587 23 -57.4310 24 -55.5413 25 -55.5392 26 -57.4754 27 -55.4417 28 -55.5477 29 -55.5127 30 -55.3599 31 -57.4076 32 -57.4568 33 -55.3307 34 -54.1334 35 -54.0845 36 -55.4486 37 -53.8958 38 -54.1580 39 -55.5875 40 -54.1537 41 -54.3224 42 -55.2703 43 -54.2811 44 -54.1418 45 -57.3196 46 -55.3452 47 -55.4275 48 -57.3141 49 -55.2953 50 -55.4981 51 -55.2664 52 -55.2123 53 -56.9542 54 -57.5106 55 -55.3840 56 -54.2156 57 -54.3061 58 -55.7139 59 -54.1887 60 -54.2867 61 -55.9965 62 -54.4003 63 -54.5752 64 -55.4212 65 -54.6800 66 -54.5216 67 -57.2350 68 -55.4063 69 -55.4044 70 -57.2940 71 -55.2437 72 -55.3478 73 -55.3953 74 -55.3268 75 -57.3339 76 -57.1825 77 -55.3198 78 -54.1821 79 -54.2368 80 -55.7625 81 -54.1505 82 -54.2005 83 -56.4633 84 -55.0485 85 -55.0441 86 -56.0557 87 -55.1941 88 -54.6335 89 -57.8835 90 -55.6130 91 -55.6178 92 -57.7300 93 -55.4259 94 -55.4549 95 -55.4339 96 -55.4132 97 -57.3585 98 -57.3073 99 -55.4636 100 -54.5592 101 -54.4481 102 -55.8810 103 -54.3298 104 -54.5354 105 -55.4814 106 -53.8092 107 -53.8722 108 -53.6734 109 -53.9982 110 -54.0676 111 -70.2697 112 -70.6273 113 -70.9137 114 -70.8775 115 -70.7031 116 -70.5751 117 -70.6080 118 -70.7027 119 -71.2011 120 -70.8083 121 -77.2622 122 -75.8441 123 -75.8159 124 -75.9491 125 -76.0059 126 -76.8749 127 -76.1028 128 -76.1952 129 -76.1475 130 -76.1589 131 -77.3089 132 -76.0994 133 -75.9489 134 -75.5362 135 -75.7636 136 -77.2005 137 -75.8641 138 -76.0278 139 -76.0174 140 -75.8898 141 -77.1521 142 -76.7063 143 -76.4534 144 -76.0728 145 -75.9978 146 -37.9625 147 -38.1195 148 -37.6278 149 -37.6363 150 -37.7566 151 -37.7682 152 -37.4829 153 -37.5165 154 -37.7572 155 -37.6575 156 -38.4149 157 -38.2208 158 -37.2886 159 -37.4166 160 -36.9674 161 -37.2919 162 -37.3369 163 -37.4294 164 -37.5867 165 -37.4517 166 -38.2955 167 -38.1248 168 -37.2490 169 -37.7268 170 -37.4162 171 -37.4432 172 -37.6308 173 -37.7295 174 -38.0361 175 -37.8665 176 -38.1808 177 -38.2725 178 -37.2770 179 -37.6900 180 -37.3845 181 -37.2101 182 -37.8805 183 -38.1225 184 -38.1980 185 -37.7524 186 -38.3381 187 -38.3751 188 -37.7146 189 -37.7631 190 -37.6086 191 -37.8204 192 -36.9015 193 -37.0622 194 -37.3494 195 -37.5945 196 -39.8390 197 -36.8302 E-fermi : -0.4074 XC(G=0): -7.3473 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9994 2.00000 2 -22.6751 2.00000 3 -22.6538 2.00000 4 -22.6266 2.00000 5 -22.6114 2.00000 6 -22.5767 2.00000 7 -22.5741 2.00000 8 -22.5418 2.00000 9 -22.4732 2.00000 10 -22.4491 2.00000 11 -22.4045 2.00000 12 -22.4015 2.00000 13 -22.3534 2.00000 14 -22.2902 2.00000 15 -22.2252 2.00000 16 -22.1038 2.00000 17 -22.0879 2.00000 18 -21.9843 2.00000 19 -21.9363 2.00000 20 -21.8984 2.00000 21 -21.8842 2.00000 22 -21.8703 2.00000 23 -21.7991 2.00000 24 -21.7404 2.00000 25 -21.4944 2.00000 26 -20.2856 2.00000 27 -19.9515 2.00000 28 -19.8871 2.00000 29 -19.8809 2.00000 30 -19.7760 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occupancy for first ion, spin component: 1 9.123 -4.357 -0.451 -0.033 -0.314 -0.105 -0.004 -0.070 -4.357 2.232 0.285 0.053 0.240 0.067 0.003 0.045 -0.451 0.285 1.886 -0.198 0.248 0.204 -0.039 0.035 -0.033 0.053 -0.198 1.400 0.209 -0.039 0.119 0.027 -0.314 0.240 0.248 0.209 1.524 0.035 0.027 0.130 -0.105 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006 -0.004 0.003 -0.039 0.119 0.027 -0.006 0.011 0.003 -0.070 0.045 0.035 0.027 0.130 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3810.63933 113.37771 -2891.72072 -171.98650 2273.47836 1137.03854 Hartree 6019.10496 9684.43756 6566.72157 -303.48829 1164.09572 217.20109 E(xc) -2772.55374 -2774.32502 -2771.86454 1.03192 5.80420 4.92455 Local 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-0.002682 12.26037 11.48117 12.74008 0.002930 -0.001251 -0.008299 7.75035 1.04275 10.25209 -0.004353 0.000887 0.001493 4.81043 3.82651 8.01661 0.009123 0.000889 0.004081 9.75627 5.74382 13.34016 0.003015 -0.002629 -0.001692 6.50333 8.42799 11.43589 0.003105 -0.000164 -0.008897 10.92402 2.77204 2.59294 0.000946 0.001070 0.004713 11.93078 11.29536 5.08728 0.002800 -0.001671 -0.001097 1.50622 1.26564 4.61691 -0.002433 -0.002746 0.004699 10.34891 13.31163 10.35300 0.000201 0.003166 -0.002728 2.27253 3.70311 11.05259 -0.009599 -0.006971 -0.020160 1.23167 1.00628 10.88217 0.000773 -0.002051 0.001230 4.71179 4.42640 5.14207 -0.009480 -0.009128 -0.000997 8.17789 7.44589 4.90183 0.000137 0.004048 0.003696 2.02778 8.08891 9.19714 -0.001361 -0.004012 -0.001750 5.93059 10.59987 9.41418 -0.002607 -0.004096 -0.002141 6.21229 1.44330 3.15376 0.002088 -0.001271 -0.014644 10.53948 5.68214 9.05747 -0.013305 -0.004155 0.017181 13.04582 4.89785 5.25125 0.003647 -0.005493 0.000685 8.77494 10.88267 6.95998 0.003640 -0.005198 -0.002005 10.24269 9.67932 2.74422 -0.001971 -0.004004 0.007327 1.35948 9.90976 11.98484 0.001966 0.002542 0.000119 1.04081 5.27011 0.48420 -0.001344 -0.000065 0.004639 5.21987 10.36842 2.42616 0.005755 0.001295 0.000848 5.39229 11.62751 4.56235 -0.003539 -0.006154 -0.006199 2.22008 9.22398 6.21565 -0.001343 0.003084 -0.002049 2.06105 7.95253 4.08340 0.004219 0.009371 0.001569 6.50471 11.57702 6.73155 0.004282 -0.000541 0.002156 7.52355 0.08939 7.76138 -0.000659 0.001632 -0.003270 3.61030 1.72025 8.54923 0.000018 0.000211 -0.002012 2.58541 13.15158 7.52774 0.002552 0.000851 0.001687 5.38643 6.20083 9.72570 0.001346 0.003407 -0.008360 8.92621 3.29623 11.92436 0.000490 -0.000189 0.007413 10.27745 7.69414 0.77874 -0.002890 0.008267 0.000394 12.01765 9.43276 0.87405 -0.000886 0.003551 0.001108 10.17241 11.48573 11.10848 0.011207 -0.002898 0.002336 8.43872 9.73717 10.97865 0.011811 0.000821 0.001476 1.24761 11.84505 0.14523 -0.001968 0.003638 0.008252 1.80587 12.53728 2.46837 -0.010137 -0.005070 -0.012487 11.07030 13.06941 3.28229 -0.003638 0.003465 -0.001778 10.51463 12.28008 1.00771 -0.002424 0.005489 -0.000829 1.47866 1.83061 7.64854 -0.001434 -0.004239 0.001186 10.91717 12.23055 7.74810 -0.001117 0.002562 -0.005429 9.80498 1.10829 11.98274 -0.001185 0.003424 0.003607 9.15454 1.88965 0.68589 -0.000877 0.001462 -0.008666 13.27693 2.67321 1.62614 -0.000913 0.003803 -0.002300 0.48226 1.85259 12.93409 -0.012062 -0.001071 0.012367 8.94266 4.07745 1.18208 0.001161 -0.002477 -0.004914 7.04244 5.25883 2.25021 0.003178 -0.010147 0.001983 8.51845 4.13265 6.13027 -0.003561 0.001291 -0.012957 10.40750 2.90088 5.05325 -0.008860 0.007107 -0.009019 7.26062 9.10229 7.25001 -0.003610 -0.000748 -0.002603 3.14480 6.15046 7.19673 0.000642 -0.005128 -0.003821 1.11728 10.13643 9.32817 -0.001952 -0.000350 -0.003785 13.42694 12.13297 9.97460 -0.004461 -0.002347 -0.001366 3.58962 0.31828 11.58153 -0.001892 -0.000643 -0.001604 4.75606 11.67003 11.07187 -0.006518 0.000915 -0.002918 13.24176 3.36824 11.25834 0.011848 -0.005406 -0.018236 11.51487 3.43219 9.46797 0.006525 0.000978 0.006158 1.17775 5.00454 6.95667 -0.005418 0.005563 -0.008618 2.91764 4.39456 8.60566 -0.006811 -0.003936 -0.007572 11.81883 7.27634 3.75325 -0.003321 0.004030 -0.000529 9.73557 8.43361 8.24913 0.005017 -0.003335 0.003307 7.80091 10.63892 2.47119 0.001509 0.006275 0.000704 6.38323 12.53550 1.74012 -0.006719 0.003722 -0.009721 7.85377 1.43208 5.02074 -0.001339 -0.008516 -0.007487 9.28286 12.99763 5.75956 -0.005496 -0.001334 -0.010795 4.02060 2.71118 3.05126 0.004720 0.001889 -0.001021 2.83771 3.45558 0.97852 0.014660 -0.005862 0.004101 5.87164 1.53457 12.12485 -0.002819 -0.003200 -0.009446 7.07125 0.85884 0.62671 -0.006953 -0.000388 -0.007833 11.29696 6.62251 10.39869 0.010470 0.000166 0.011579 3.75138 2.86881 12.28056 -0.005825 0.000276 -0.001729 ----------------------------------------------------------------------------------- total drift: -0.004056 -0.043634 0.050087 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6235432118 eV energy without entropy= -1428.6728976688 energy(sigma->0) = -1428.63999470 d Force = 0.4426643E-03[ 0.241E-03, 0.644E-03] d Energy = 0.4742944E-03-0.316E-04 d Force =-0.1617983E+01[-0.162E+01,-0.162E+01] d Ewald =-0.1617983E+01 0.312E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000474 1 .order -0.000443 -0.000644 -0.000241 (g-gl).g = 0.156E-02 g.g = 0.158E-02 gl.gl = 0.200E-02 g(Force) = 0.158E-02 g(Stress)= 0.000E+00 ortho = 0.260E-03 gamma = 0.77848 trial = 0.36129 opt step = 0.57779 (harmonic = 0.57779) maximal distance =0.00211534 next E = -1428.623584 (d E = -0.00051) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.2601762E-04 (-0.5924904E-02) number of electron 692.0000070 magnetization augmentation part 29.5073697 magnetization free energy = -0.142862356939E+04 energy without entropy= -0.142867299491E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 2) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) :-0.1036973E-03 (-0.1291669E-03) number of electron 692.0000070 magnetization augmentation part 29.5072560 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9545 0.9545 free energy = -0.142862367308E+04 energy without entropy= -0.142867304891E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 3) --------------------------------------- eigenvalue-minimisations : 820 total energy-change (2. order) : 0.6382987E-05 (-0.3216928E-05) number of electron 692.0000070 magnetization augmentation part 29.5072560 magnetization free energy = -0.142862366670E+04 energy without entropy= -0.142867307011E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2428 3 -55.2600 4 -57.1706 5 -55.1061 6 -55.3101 7 -55.3258 8 -55.2105 9 -57.2473 10 -57.2693 11 -55.3586 12 -54.4417 13 -54.3252 14 -55.8731 15 -54.3753 16 -54.4931 17 -55.6876 18 -54.2649 19 -54.3676 20 -55.4110 21 -54.4214 22 -54.2590 23 -57.4315 24 -55.5412 25 -55.5392 26 -57.4747 27 -55.4417 28 -55.5475 29 -55.5126 30 -55.3602 31 -57.4072 32 -57.4562 33 -55.3304 34 -54.1341 35 -54.0854 36 -55.4485 37 -53.8958 38 -54.1579 39 -55.5871 40 -54.1536 41 -54.3224 42 -55.2703 43 -54.2815 44 -54.1420 45 -57.3196 46 -55.3452 47 -55.4278 48 -57.3139 49 -55.2955 50 -55.4981 51 -55.2669 52 -55.2128 53 -56.9543 54 -57.5103 55 -55.3839 56 -54.2162 57 -54.3067 58 -55.7140 59 -54.1884 60 -54.2865 61 -55.9967 62 -54.4013 63 -54.5758 64 -55.4213 65 -54.6795 66 -54.5210 67 -57.2357 68 -55.4059 69 -55.4038 70 -57.2938 71 -55.2431 72 -55.3473 73 -55.3950 74 -55.3266 75 -57.3340 76 -57.1820 77 -55.3199 78 -54.1826 79 -54.2372 80 -55.7624 81 -54.1501 82 -54.2000 83 -56.4633 84 -55.0480 85 -55.0439 86 -56.0558 87 -55.1946 88 -54.6341 89 -57.8837 90 -55.6129 91 -55.6175 92 -57.7302 93 -55.4253 94 -55.4544 95 -55.4336 96 -55.4132 97 -57.3591 98 -57.3068 99 -55.4637 100 -54.5588 101 -54.4480 102 -55.8812 103 -54.3301 104 -54.5352 105 -55.4820 106 -53.8097 107 -53.8721 108 -53.6734 109 -53.9983 110 -54.0676 111 -70.2708 112 -70.6248 113 -70.9153 114 -70.8770 115 -70.7035 116 -70.5732 117 -70.6076 118 -70.7024 119 -71.2004 120 -70.8103 121 -77.2627 122 -75.8462 123 -75.8152 124 -75.9486 125 -76.0064 126 -76.8731 127 -76.1042 128 -76.1933 129 -76.1471 130 -76.1585 131 -77.3066 132 -76.0998 133 -75.9482 134 -75.5377 135 -75.7637 136 -77.1991 137 -75.8661 138 -76.0274 139 -76.0177 140 -75.8891 141 -77.1513 142 -76.7063 143 -76.4541 144 -76.0744 145 -75.9962 146 -37.9629 147 -38.1199 148 -37.6279 149 -37.6374 150 -37.7570 151 -37.7684 152 -37.4823 153 -37.5176 154 -37.7577 155 -37.6563 156 -38.4165 157 -38.2229 158 -37.2896 159 -37.4181 160 -36.9682 161 -37.2923 162 -37.3345 163 -37.4287 164 -37.5887 165 -37.4525 166 -38.2954 167 -38.1256 168 -37.2498 169 -37.7278 170 -37.4163 171 -37.4427 172 -37.6328 173 -37.7302 174 -38.0343 175 -37.8645 176 -38.1809 177 -38.2741 178 -37.2779 179 -37.6908 180 -37.3829 181 -37.2094 182 -37.8798 183 -38.1229 184 -38.1988 185 -37.7505 186 -38.3365 187 -38.3741 188 -37.7146 189 -37.7621 190 -37.6065 191 -37.8203 192 -36.9017 193 -37.0582 194 -37.3479 195 -37.5950 196 -39.8402 197 -36.8282 E-fermi : -0.4072 XC(G=0): -7.3473 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.0008 2.00000 2 -22.6753 2.00000 3 -22.6552 2.00000 4 -22.6262 2.00000 5 -22.6123 2.00000 6 -22.5758 2.00000 7 -22.5734 2.00000 8 -22.5416 2.00000 9 -22.4754 2.00000 10 -22.4490 2.00000 11 -22.4051 2.00000 12 -22.4011 2.00000 13 -22.3537 2.00000 14 -22.2898 2.00000 15 -22.2272 2.00000 16 -22.1033 2.00000 17 -22.0872 2.00000 18 -21.9829 2.00000 19 -21.9357 2.00000 20 -21.8982 2.00000 21 -21.8847 2.00000 22 -21.8729 2.00000 23 -21.7993 2.00000 24 -21.7424 2.00000 25 -21.4945 2.00000 26 -20.2853 2.00000 27 -19.9522 2.00000 28 -19.8865 2.00000 29 -19.8819 2.00000 30 -19.7762 2.00000 31 -19.7342 2.00000 32 -19.7325 2.00000 33 -19.6948 2.00000 34 -19.6517 2.00000 35 -19.3822 2.00000 36 -18.1731 2.00000 37 -18.1036 2.00000 38 -17.9759 2.00000 39 -17.9313 2.00000 40 -17.7534 2.00000 41 -17.2885 2.00000 42 -17.1315 2.00000 43 -17.1159 2.00000 44 -16.9809 2.00000 45 -16.9053 2.00000 46 -16.8460 2.00000 47 -16.7666 2.00000 48 -16.6886 2.00000 49 -16.5915 2.00000 50 -16.4165 2.00000 51 -16.0270 2.00000 52 -15.9562 2.00000 53 -15.8613 2.00000 54 -15.7553 2.00000 55 -15.6231 2.00000 56 -15.3668 2.00000 57 -15.2829 2.00000 58 -15.2534 2.00000 59 -15.0679 2.00000 60 -15.0097 2.00000 61 -14.9922 2.00000 62 -14.7867 2.00000 63 -14.7572 2.00000 64 -14.7243 2.00000 65 -14.4242 2.00000 66 -14.3425 2.00000 67 -14.2871 2.00000 68 -14.2201 2.00000 69 -14.1976 2.00000 70 -14.1780 2.00000 71 -14.0877 2.00000 72 -14.0275 2.00000 73 -13.9889 2.00000 74 -13.9731 2.00000 75 -13.9288 2.00000 76 -13.8697 2.00000 77 -13.7158 2.00000 78 -13.6583 2.00000 79 -13.4944 2.00000 80 -13.3904 2.00000 81 -13.0465 2.00000 82 -12.9224 2.00000 83 -12.8905 2.00000 84 -12.7848 2.00000 85 -12.6636 2.00000 86 -12.5655 2.00000 87 -12.5479 2.00000 88 -12.5098 2.00000 89 -12.4497 2.00000 90 -12.2898 2.00000 91 -12.1766 2.00000 92 -12.0074 2.00000 93 -11.9671 2.00000 94 -11.7432 2.00000 95 -11.7016 2.00000 96 -11.6235 2.00000 97 -11.4683 2.00000 98 -11.4530 2.00000 99 -11.3308 2.00000 100 -11.2073 2.00000 101 -11.1696 2.00000 102 -11.0738 2.00000 103 -11.0450 2.00000 104 -10.9956 2.00000 105 -10.9754 2.00000 106 -10.8991 2.00000 107 -10.8355 2.00000 108 -10.6941 2.00000 109 -10.6530 2.00000 110 -10.5728 2.00000 111 -10.5512 2.00000 112 -10.5315 2.00000 113 -10.4220 2.00000 114 -10.3792 2.00000 115 -10.3367 2.00000 116 -10.2742 2.00000 117 -10.2688 2.00000 118 -10.2044 2.00000 119 -10.1881 2.00000 120 -10.1065 2.00000 121 -10.0601 2.00000 122 -10.0068 2.00000 123 -9.9221 2.00000 124 -9.8033 2.00000 125 -9.7114 2.00000 126 -9.5739 2.00000 127 -9.4750 2.00000 128 -9.4197 2.00000 129 -9.3298 2.00000 130 -9.2184 2.00000 131 -9.1755 2.00000 132 -9.1171 2.00000 133 -9.0961 2.00000 134 -9.0450 2.00000 135 -8.9508 2.00000 136 -8.8646 2.00000 137 -8.8190 2.00000 138 -8.8020 2.00000 139 -8.7888 2.00000 140 -8.7104 2.00000 141 -8.6984 2.00000 142 -8.4668 2.00000 143 -8.4025 2.00000 144 -8.3540 2.00000 145 -8.2855 2.00000 146 -8.1459 2.00000 147 -8.1076 2.00000 148 -8.0795 2.00000 149 -8.0164 2.00000 150 -7.9024 2.00000 151 -7.8659 2.00000 152 -7.8452 2.00000 153 -7.7983 2.00000 154 -7.7813 2.00000 155 -7.7114 2.00000 156 -7.6691 2.00000 157 -7.6252 2.00000 158 -7.5741 2.00000 159 -7.5290 2.00000 160 -7.4241 2.00000 161 -7.3935 2.00000 162 -7.3462 2.00000 163 -7.3008 2.00000 164 -7.2180 2.00000 165 -7.1950 2.00000 166 -7.1596 2.00000 167 -7.1418 2.00000 168 -7.1245 2.00000 169 -7.1190 2.00000 170 -7.1036 2.00000 171 -7.0556 2.00000 172 -7.0328 2.00000 173 -7.0210 2.00000 174 -7.0031 2.00000 175 -6.9630 2.00000 176 -6.9360 2.00000 177 -6.9114 2.00000 178 -6.8880 2.00000 179 -6.8547 2.00000 180 -6.8235 2.00000 181 -6.8151 2.00000 182 -6.7959 2.00000 183 -6.7485 2.00000 184 -6.7408 2.00000 185 -6.6916 2.00000 186 -6.6867 2.00000 187 -6.6605 2.00000 188 -6.6393 2.00000 189 -6.5908 2.00000 190 -6.5710 2.00000 191 -6.5244 2.00000 192 -6.4794 2.00000 193 -6.4608 2.00000 194 -6.4419 2.00000 195 -6.3974 2.00000 196 -6.3821 2.00000 197 -6.3786 2.00000 198 -6.3563 2.00000 199 -6.3363 2.00000 200 -6.2942 2.00000 201 -6.2688 2.00000 202 -6.2263 2.00000 203 -6.1966 2.00000 204 -6.1810 2.00000 205 -6.1459 2.00000 206 -6.1255 2.00000 207 -6.1060 2.00000 208 -6.0999 2.00000 209 -6.0515 2.00000 210 -6.0225 2.00000 211 -6.0041 2.00000 212 -5.9942 2.00000 213 -5.9511 2.00000 214 -5.9438 2.00000 215 -5.9171 2.00000 216 -5.9077 2.00000 217 -5.8907 2.00000 218 -5.8690 2.00000 219 -5.8500 2.00000 220 -5.8292 2.00000 221 -5.7986 2.00000 222 -5.7697 2.00000 223 -5.7538 2.00000 224 -5.7116 2.00000 225 -5.6897 2.00000 226 -5.6818 2.00000 227 -5.6372 2.00000 228 -5.6178 2.00000 229 -5.5770 2.00000 230 -5.5512 2.00000 231 -5.5320 2.00000 232 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-1259.68557 -1258.63705 -1257.96770 -8.23717 0.12397 -5.23686 augment 137.10836 139.34622 140.84253 -0.37295 2.27723 0.25367 Kinetic 11612.33154 11703.55113 11658.83176 -17.86549 -81.52907 -75.59737 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.6262682 -16.7621887 -19.2893108 2.1053101 -1.8893216 4.4049314 in kB -13.4521250 -10.9320337 -12.5801826 1.3730499 -1.2321856 2.8728264 external PRESSURE = -12.3214471 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6236667004 eV energy without entropy= -1428.6730701146 energy(sigma->0) = -1428.64013451 d Force = 0.1044328E-03[ 0.643E-04, 0.145E-03] d Energy = 0.1234886E-03-0.191E-04 d Force =-0.9694891E+00[-0.969E+00,-0.970E+00] d Ewald =-0.9694886E+00-0.460E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.2127308E-03 (-0.1610569E-01) number of electron 692.0000071 magnetization augmentation part 29.5080044 magnetization free energy = -0.142862388581E+04 energy without entropy= -0.142867329343E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 2) --------------------------------------- eigenvalue-minimisations : 988 total energy-change (2. order) :-0.2678837E-03 (-0.3419849E-03) number of electron 692.0000071 magnetization augmentation part 29.5075715 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9880 0.9880 free energy = -0.142862415370E+04 energy without entropy= -0.142867356924E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 3) --------------------------------------- eigenvalue-minimisations : 1060 total energy-change (2. order) : 0.1817440E-04 (-0.9411709E-05) number of electron 692.0000071 magnetization augmentation part 29.5075019 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4873 1.0011 1.9734 free energy = -0.142862413552E+04 energy without entropy= -0.142867352232E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 4) --------------------------------------- eigenvalue-minimisations : 924 total energy-change (2. order) :-0.5415204E-06 (-0.4426042E-05) number of electron 692.0000071 magnetization augmentation part 29.5075019 magnetization free energy = -0.142862413607E+04 energy without entropy= -0.142867354733E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 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9685.08201 6567.87935 -302.68138 1164.08849 216.94270 E(xc) -2772.58411 -2774.34990 -2771.88562 1.03230 5.80370 4.92722 Local -10842.19328-18521.60251-12363.19822 501.26389 -3366.15572 -1274.04770 n-local -1259.71587 -1258.66450 -1258.00033 -8.23377 0.12737 -5.24439 augment 137.11317 139.34638 140.84278 -0.37156 2.27734 0.25207 Kinetic 11612.54522 11703.61488 11658.85656 -17.86223 -81.51741 -75.66125 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.5120451 -16.7761508 -19.1503692 2.0516586 -1.8689534 4.4506899 in kB -13.3776305 -10.9411395 -12.4895671 1.3380592 -1.2189018 2.9026694 external PRESSURE = -12.2694457 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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-.183E+02 0.173E+02 -.130E+02 0.201E+02 -.222E+02 0.292E+01 -.181E+01 0.485E+01 -.653E-03 0.205E-03 -.103E-02 ----------------------------------------------------------------------------------------------- 0.929E+01 0.436E+01 0.602E+02 0.675E-13 0.176E-11 0.288E-12 -.928E+01 -.438E+01 -.602E+02 -.166E-01 -.283E-01 -.185E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.61132 5.98544 11.93583 0.006817 -0.005279 0.007579 0.30233 6.68632 12.54111 -0.000755 -0.006472 -0.000317 0.39255 7.95959 11.95997 -0.000418 -0.002424 -0.000186 12.78694 8.07272 10.92433 0.005942 0.011164 -0.000600 1.31499 8.90371 12.39684 -0.001939 -0.004207 -0.000708 2.12194 8.49079 13.45085 -0.002565 -0.000143 0.001012 2.04349 7.20945 0.47727 -0.001980 -0.004814 0.002907 1.13809 6.25539 0.02831 -0.004672 0.002871 -0.003266 2.88612 7.18229 1.70023 0.004849 0.007803 0.010555 3.01122 9.32321 0.75791 0.004242 0.006560 0.011095 3.64921 9.07872 3.12968 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0.001761 0.61254 1.17122 7.68003 -0.001156 -0.003228 -0.000613 13.31497 0.96661 8.83023 0.006540 0.004178 -0.011554 12.14943 0.20568 8.80588 0.001444 -0.005168 -0.010259 11.78060 12.89716 7.71575 0.002359 -0.002760 -0.007072 11.45618 0.30864 10.10141 -0.000040 0.006984 0.015603 0.04720 1.49178 10.24486 -0.010087 -0.001924 0.006332 11.92043 1.47203 12.26179 -0.005573 -0.003476 -0.006601 10.57008 1.48287 12.65946 -0.001522 0.005111 -0.000355 10.20220 1.92929 0.39006 0.001284 0.003844 -0.001463 11.17192 2.39523 1.27919 0.007925 0.004087 0.001785 12.51820 2.35858 0.90698 -0.001931 0.001055 -0.002648 12.89364 1.89006 13.18853 0.001857 0.004582 0.010170 9.77900 3.38804 3.04956 -0.004483 0.004663 -0.000508 8.82294 4.03698 2.26019 -0.002228 -0.000072 0.001307 7.76304 4.71902 2.86609 -0.002376 -0.001272 -0.007541 7.64486 4.75554 4.25414 0.000227 0.002495 0.011409 8.59729 4.09038 5.04035 -0.004426 0.001527 0.001881 9.65229 3.40700 4.44734 -0.004276 0.002949 0.010892 5.41103 5.37385 5.43315 -0.004563 -0.010400 -0.003254 5.13385 6.51400 6.38307 -0.002710 -0.004737 -0.004538 6.24233 7.36905 6.37389 0.006256 0.005425 -0.002728 7.18618 6.88264 5.34369 -0.003292 0.000907 0.007804 6.38701 8.45011 7.24090 -0.003547 -0.006884 -0.004654 5.31767 8.65689 8.10092 0.001054 0.002154 -0.002915 4.16441 7.87040 8.06178 -0.004622 0.002186 0.001809 4.04035 6.76703 7.21328 0.002456 0.004236 0.001709 3.16366 8.49217 8.97770 0.000307 -0.010404 -0.011359 5.11917 9.75705 9.07579 -0.002168 -0.002324 -0.004044 3.05684 10.78193 10.05354 -0.000857 -0.002043 -0.000765 1.69272 10.93711 9.78369 -0.003875 -0.000628 -0.001399 1.02482 12.10733 10.13580 0.000410 -0.000362 0.002038 1.72947 13.18640 10.67719 0.003831 -0.005356 0.002612 3.05928 12.98773 11.06459 -0.000424 -0.000583 0.002392 3.71573 11.79001 10.77918 -0.003369 0.006940 0.000416 1.50302 3.63768 10.08727 -0.027523 -0.006090 -0.007993 0.09938 3.06677 10.24767 0.005460 0.008659 -0.005160 12.57218 3.59678 9.26240 0.003016 -0.003130 0.005046 12.96832 4.30916 8.18195 0.006344 -0.002073 -0.001410 0.90622 4.52882 7.89893 0.004774 -0.004731 0.001777 1.86490 4.18178 8.78740 0.013634 -0.008029 -0.002566 11.08576 5.88167 7.97374 -0.010773 -0.008029 0.024024 10.87324 7.00261 7.05323 0.007251 -0.011859 -0.003610 11.51453 6.71176 5.84021 0.006032 -0.009049 0.000575 12.30042 5.46626 6.02963 -0.000369 -0.000634 -0.002369 11.38751 7.53208 4.72176 -0.000499 -0.001121 0.001297 10.63071 8.68019 4.93331 -0.003983 0.002311 0.005182 10.10909 9.01649 6.18460 -0.004821 -0.000344 0.000534 10.18781 8.18495 7.28933 0.002016 0.005394 0.006586 9.33088 10.26320 6.05707 0.002728 -0.000797 -0.005456 10.09765 9.66189 3.95218 0.005969 -0.004417 0.007934 8.61366 11.69158 4.17060 -0.001707 0.002062 0.006867 7.82391 11.57920 3.02217 -0.002798 0.000276 -0.002480 7.03469 12.65163 2.60492 -0.005780 0.003852 -0.001828 7.03686 0.36927 3.35017 -0.001739 0.002588 0.004476 7.86970 0.49451 4.46786 0.005846 -0.000848 0.009090 8.65830 12.90318 4.87336 0.001046 -0.001748 -0.000956 5.58925 1.72856 1.95160 -0.003866 0.005584 0.014790 4.40345 2.46068 2.06105 0.006279 -0.004814 0.014438 3.75622 2.87043 0.89874 -0.014687 0.005793 -0.000749 4.27359 2.54570 13.17927 -0.003719 0.003308 -0.005142 5.45664 1.81209 13.09422 -0.000785 -0.004156 -0.015282 6.13424 1.40984 0.70614 0.002142 -0.004189 0.008785 12.07572 6.87634 11.01610 0.002683 -0.000973 0.008153 3.38584 8.50105 1.85663 -0.008853 -0.002718 -0.006656 6.18644 2.14721 8.88951 0.005134 0.001874 0.004487 8.41123 7.44526 12.40898 0.004779 -0.002844 -0.003151 13.38000 13.01907 4.43333 -0.005904 -0.002257 0.005855 12.28024 1.05467 10.94486 -0.015113 -0.001066 0.006227 6.72285 5.62885 4.92458 -0.003525 -0.008662 -0.008290 3.76295 9.66084 9.51416 0.004384 -0.005449 -0.009447 12.04932 5.04165 7.37920 -0.005291 -0.000006 -0.002923 9.30597 10.57304 4.69357 -0.016012 0.017816 -0.004087 3.79344 11.10330 6.74076 -0.000288 0.007014 0.007180 12.18740 4.86233 12.17770 0.005438 0.002804 0.004439 12.54386 8.97827 10.13896 0.004351 -0.004138 0.004081 3.08051 6.25499 2.47130 -0.002232 -0.005144 -0.004862 3.31896 10.49632 0.61688 -0.000208 -0.008242 -0.004859 12.26079 11.48087 12.74087 0.001804 -0.000702 -0.003180 7.74942 1.04241 10.25364 -0.003883 0.003228 0.001218 4.81151 3.82650 8.01629 0.000362 0.003755 -0.003775 9.75689 5.74385 13.33932 0.002157 0.000814 -0.001129 6.50489 8.42890 11.43380 0.003956 -0.000178 -0.008294 10.92316 2.77305 2.59159 0.005751 -0.003155 0.002353 11.93052 11.29535 5.08762 0.002431 -0.001397 -0.002723 1.50639 1.26496 4.61696 0.005285 0.004492 0.004669 10.34858 13.31160 10.35267 0.002017 0.004543 -0.002494 2.27373 3.70178 11.05114 0.020565 -0.004652 0.015373 1.23090 1.00557 10.88261 0.004277 0.002063 0.001882 4.71208 4.42564 5.14172 0.005289 0.013029 0.005481 8.17830 7.44553 4.90169 0.002154 0.003529 0.001888 2.02754 8.08801 9.19665 -0.002537 -0.003534 -0.000008 5.92965 10.60009 9.41305 -0.004875 -0.009106 -0.005768 6.21271 1.44303 3.15343 0.002776 0.006600 -0.007757 10.53959 5.68174 9.05762 -0.000607 0.000191 -0.009013 13.04517 4.89756 5.25080 -0.002323 -0.000270 0.004157 8.77450 10.88273 6.96060 0.002993 -0.003293 -0.001788 10.24219 9.67919 2.74475 -0.002505 -0.001956 -0.006995 1.35970 9.90972 11.98518 0.001780 0.001637 -0.000456 1.04029 5.27022 0.48539 0.000472 0.004238 0.002453 5.22028 10.36882 2.42665 0.005444 0.001784 0.000948 5.39193 11.62831 4.56221 0.004253 0.001375 -0.003128 2.21956 9.22585 6.21588 -0.002483 0.000965 0.000531 2.06083 7.95406 4.08419 0.001878 0.007034 0.000282 6.50508 11.57707 6.73164 0.001440 0.004741 0.004323 7.52352 0.08989 7.76140 0.004144 0.001812 -0.001392 3.61050 1.72034 8.54932 -0.000389 0.002282 -0.000221 2.58541 13.15192 7.52771 0.010490 0.001611 0.002085 5.38748 6.20132 9.72448 -0.000362 0.004391 -0.009275 8.92563 3.29638 11.92540 0.004059 -0.003468 0.009782 10.27675 7.69481 0.77930 -0.003133 -0.000871 0.006545 12.01722 9.43291 0.87575 0.002523 0.003850 0.003128 10.17434 11.48592 11.10899 0.011487 -0.001526 -0.000376 8.44087 9.73726 10.97801 0.003310 0.000667 -0.006200 1.24750 11.84416 0.14586 0.000602 0.004666 0.007693 1.80557 12.53685 2.46870 0.002021 -0.003432 -0.005256 11.07011 13.06979 3.28222 -0.002545 0.004613 0.000185 10.51447 12.27989 1.00810 0.002692 0.006950 0.001368 1.47887 1.83052 7.64932 -0.001313 -0.005068 0.000193 10.91625 12.23111 7.74770 0.002237 0.003885 -0.004642 9.80447 1.10861 11.98240 -0.004143 0.000494 -0.002860 9.15386 1.89059 0.68488 -0.003492 0.000080 -0.007844 13.27581 2.67413 1.62613 0.001612 0.002271 -0.002008 0.48169 1.85215 12.93483 -0.009103 -0.001702 0.008078 8.94165 4.07751 1.18075 0.000286 -0.001603 -0.003683 7.04191 5.25856 2.25002 -0.001292 -0.006819 0.000033 8.51894 4.13255 6.12940 -0.003830 0.001462 -0.009142 10.40784 2.90104 5.05136 -0.012454 0.009171 -0.012717 7.26007 9.10232 7.24949 -0.002127 0.000851 -0.002116 3.14496 6.14985 7.19599 -0.002920 -0.008206 -0.004505 1.11663 10.13636 9.32727 -0.001022 -0.001094 -0.003105 13.42635 12.13288 9.97388 -0.001736 -0.003588 -0.000320 3.58945 0.31842 11.58070 -0.006180 -0.008547 -0.005053 4.75565 11.67003 11.07094 -0.004950 -0.001297 -0.002720 13.24310 3.36816 11.25869 0.006690 -0.000447 -0.007306 11.51547 3.43218 9.46879 0.000448 0.001389 0.006953 1.17731 5.00470 6.95653 -0.001958 0.006160 -0.012464 2.91804 4.39332 8.60440 -0.011807 -0.004710 -0.005957 11.81840 7.27630 3.75318 -0.002835 0.003748 -0.001058 9.73595 8.43405 8.24983 0.003803 -0.003576 0.003950 7.80104 10.63928 2.47097 0.001373 0.005406 0.002316 6.38302 12.53573 1.73986 0.006577 0.004975 0.006705 7.85440 1.43185 5.02151 -0.001339 -0.017434 -0.013758 9.28325 12.99670 5.75920 0.000216 0.000734 -0.000610 4.02156 2.71187 3.05147 0.002081 0.003454 0.007793 2.83823 3.45544 0.97927 0.011644 -0.002796 0.005379 5.87022 1.53381 12.12468 -0.001355 -0.002786 -0.003810 7.07028 0.85891 0.62597 0.000084 -0.004338 -0.005243 11.29738 6.62207 10.39935 -0.006737 -0.005629 -0.002770 3.75073 2.86851 12.28113 -0.008391 0.000282 -0.003961 ----------------------------------------------------------------------------------- total drift: -0.013013 -0.042591 0.047593 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6241360651 eV energy without entropy= -1428.6735473347 energy(sigma->0) = -1428.64060649 d Force = 0.4345024E-03[ 0.217E-03, 0.652E-03] d Energy = 0.4693647E-03-0.349E-04 d Force =-0.1441572E+01[-0.144E+01,-0.144E+01] d Ewald =-0.1441572E+01 0.554E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000469 1 .order -0.000435 -0.000652 -0.000217 (g-gl).g = 0.162E-02 g.g = 0.171E-02 gl.gl = 0.158E-02 g(Force) = 0.171E-02 g(Stress)= 0.000E+00 ortho = 0.297E-03 gamma = 1.02555 trial = 0.32314 opt step = 0.48393 (harmonic = 0.48393) maximal distance =0.00203360 next E = -1428.624155 (d E = -0.00049) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.2590897E-04 (-0.4036239E-02) number of electron 692.0000072 magnetization augmentation part 29.5080137 magnetization free energy = -0.142862416143E+04 energy without entropy= -0.142867354699E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 2) --------------------------------------- eigenvalue-minimisations : 996 total energy-change (2. order) :-0.7139024E-04 (-0.8911843E-04) number of electron 692.0000072 magnetization augmentation part 29.5077221 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9589 0.9589 free energy = -0.142862423282E+04 energy without entropy= -0.142867361839E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 3) --------------------------------------- eigenvalue-minimisations : 716 total energy-change (2. order) : 0.4469810E-05 (-0.2075853E-05) number of electron 692.0000072 magnetization augmentation part 29.5077221 magnetization free energy = -0.142862422835E+04 energy without entropy= -0.142867360166E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2434 3 -55.2606 4 -57.1715 5 -55.1071 6 -55.3110 7 -55.3266 8 -55.2114 9 -57.2480 10 -57.2694 11 -55.3585 12 -54.4416 13 -54.3242 14 -55.8734 15 -54.3751 16 -54.4930 17 -55.6874 18 -54.2642 19 -54.3668 20 -55.4099 21 -54.4207 22 -54.2586 23 -57.4308 24 -55.5408 25 -55.5384 26 -57.4744 27 -55.4411 28 -55.5470 29 -55.5117 30 -55.3595 31 -57.4070 32 -57.4561 33 -55.3301 34 -54.1341 35 -54.0855 36 -55.4473 37 -53.8953 38 -54.1573 39 -55.5859 40 -54.1529 41 -54.3215 42 -55.2700 43 -54.2812 44 -54.1421 45 -57.3193 46 -55.3456 47 -55.4283 48 -57.3142 49 -55.2956 50 -55.4980 51 -55.2668 52 -55.2129 53 -56.9544 54 -57.5099 55 -55.3841 56 -54.2160 57 -54.3062 58 -55.7132 59 -54.1883 60 -54.2862 61 -55.9955 62 -54.4015 63 -54.5754 64 -55.4216 65 -54.6794 66 -54.5205 67 -57.2350 68 -55.4064 69 -55.4041 70 -57.2941 71 -55.2433 72 -55.3477 73 -55.3953 74 -55.3269 75 -57.3338 76 -57.1812 77 -55.3200 78 -54.1827 79 -54.2370 80 -55.7622 81 -54.1503 82 -54.1999 83 -56.4648 84 -55.0471 85 -55.0434 86 -56.0563 87 -55.1945 88 -54.6333 89 -57.8817 90 -55.6140 91 -55.6190 92 -57.7307 93 -55.4264 94 -55.4550 95 -55.4344 96 -55.4143 97 -57.3602 98 -57.3072 99 -55.4626 100 -54.5579 101 -54.4477 102 -55.8810 103 -54.3302 104 -54.5342 105 -55.4818 106 -53.8088 107 -53.8712 108 -53.6725 109 -53.9975 110 -54.0663 111 -70.2757 112 -70.6259 113 -70.9134 114 -70.8759 115 -70.7017 116 -70.5742 117 -70.6094 118 -70.7020 119 -71.2028 120 -70.8094 121 -77.2633 122 -75.8437 123 -75.8143 124 -75.9494 125 -76.0045 126 -76.8696 127 -76.1033 128 -76.1945 129 -76.1472 130 -76.1585 131 -77.3041 132 -76.1002 133 -75.9493 134 -75.5374 135 -75.7687 136 -77.1986 137 -75.8622 138 -76.0276 139 -76.0173 140 -75.8875 141 -77.1498 142 -76.6993 143 -76.4534 144 -76.0765 145 -75.9985 146 -37.9619 147 -38.1186 148 -37.6268 149 -37.6395 150 -37.7574 151 -37.7667 152 -37.4816 153 -37.5176 154 -37.7579 155 -37.6559 156 -38.4153 157 -38.2224 158 -37.2933 159 -37.4199 160 -36.9689 161 -37.2959 162 -37.3389 163 -37.4348 164 -37.5859 165 -37.4496 166 -38.2971 167 -38.1249 168 -37.2524 169 -37.7289 170 -37.4178 171 -37.4438 172 -37.6332 173 -37.7313 174 -38.0387 175 -37.8635 176 -38.1814 177 -38.2736 178 -37.2776 179 -37.6897 180 -37.3814 181 -37.2102 182 -37.8861 183 -38.1229 184 -38.2005 185 -37.7507 186 -38.3404 187 -38.3765 188 -37.7125 189 -37.7557 190 -37.6057 191 -37.8251 192 -36.9055 193 -37.0633 194 -37.3472 195 -37.5949 196 -39.8496 197 -36.8328 E-fermi : -0.4069 XC(G=0): -7.3472 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9921 2.00000 2 -22.6754 2.00000 3 -22.6583 2.00000 4 -22.6280 2.00000 5 -22.6097 2.00000 6 -22.5756 2.00000 7 -22.5724 2.00000 8 -22.5441 2.00000 9 -22.4673 2.00000 10 -22.4501 2.00000 11 -22.4028 2.00000 12 -22.3988 2.00000 13 -22.3522 2.00000 14 -22.2853 2.00000 15 -22.2248 2.00000 16 -22.1049 2.00000 17 -22.0877 2.00000 18 -21.9883 2.00000 19 -21.9384 2.00000 20 -21.8960 2.00000 21 -21.8824 2.00000 22 -21.8648 2.00000 23 -21.7991 2.00000 24 -21.7376 2.00000 25 -21.5097 2.00000 26 -20.2840 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2.47163 -0.003026 -0.004262 -0.002878 3.31908 10.49646 0.61702 -0.001926 -0.016039 -0.004050 12.26093 11.48077 12.74109 0.001836 -0.000376 -0.001301 7.74912 1.04231 10.25411 -0.005247 0.003260 0.004163 4.81188 3.82650 8.01622 -0.003845 0.006442 -0.009732 9.75707 5.74385 13.33906 0.004312 0.001610 -0.001123 6.50538 8.42916 11.43313 0.006763 0.001998 -0.012189 10.92291 2.77336 2.59120 0.005681 -0.002390 0.000398 11.93046 11.29534 5.08772 0.001853 -0.001691 -0.002564 1.50643 1.26475 4.61700 0.009909 0.006920 0.003968 10.34848 13.31161 10.35256 0.001547 0.005098 -0.002095 2.27408 3.70135 11.05064 0.034823 -0.006207 0.029740 1.23067 1.00535 10.88275 0.003700 0.002229 0.002624 4.71211 4.42536 5.14160 0.014979 0.025398 0.009308 8.17844 7.44543 4.90166 0.001566 0.001596 0.002144 2.02746 8.08772 9.19650 -0.001732 -0.004462 -0.000755 5.92937 10.60016 9.41270 -0.007542 -0.010407 -0.009487 6.21284 1.44296 3.15328 0.003820 0.007909 -0.004678 10.53957 5.68160 9.05774 0.006643 0.002446 -0.023747 13.04500 4.89744 5.25065 -0.008434 0.003240 0.008073 8.77439 10.88273 6.96076 0.001007 -0.001324 0.001352 10.24202 9.67914 2.74494 -0.002932 -0.001921 -0.014645 1.35978 9.90973 11.98528 0.001732 0.000686 -0.000206 1.04013 5.27025 0.48576 0.000820 0.006010 0.001660 5.22043 10.36895 2.42679 0.004956 0.001904 0.001733 5.39182 11.62854 4.56215 0.006456 0.003883 -0.001679 2.21939 9.22643 6.21595 -0.002441 0.000678 0.000768 2.06077 7.95455 4.08443 0.002048 0.007568 0.000372 6.50519 11.57709 6.73168 0.000931 0.005973 0.004932 7.52351 0.09004 7.76140 0.005023 0.001937 -0.000700 3.61055 1.72038 8.54934 -0.000225 0.002872 0.000414 2.58544 13.15202 7.52771 0.011712 0.001924 0.002381 5.38779 6.20149 9.72408 0.000408 0.003601 -0.008909 8.92546 3.29641 11.92574 0.003693 -0.003493 0.009816 10.27653 7.69503 0.77948 -0.003378 -0.003885 0.008691 12.01710 9.43297 0.87627 0.003192 0.004215 0.003510 10.17496 11.48598 11.10915 0.011825 -0.001625 -0.000665 8.44155 9.73729 10.97782 0.000594 0.000439 -0.008822 1.24745 11.84391 0.14609 0.003882 0.003817 0.004816 1.80544 12.53670 2.46877 0.008859 -0.002765 -0.001693 11.07004 13.06993 3.28220 -0.000231 0.004246 -0.001024 10.51441 12.27985 1.00821 0.006553 0.007404 0.002814 1.47892 1.83048 7.64956 -0.000379 -0.004765 -0.000184 10.91597 12.23129 7.74757 0.003759 0.004775 -0.004327 9.80431 1.10871 11.98231 -0.005670 -0.000490 -0.005281 9.15365 1.89087 0.68454 -0.003738 0.000024 -0.007403 13.27547 2.67441 1.62612 0.002018 0.001816 -0.002071 0.48148 1.85202 12.93508 -0.007532 -0.001920 0.006787 8.94135 4.07753 1.18033 -0.000363 -0.001401 -0.001690 7.04176 5.25845 2.24997 -0.002670 -0.005925 -0.000539 8.51907 4.13252 6.12909 -0.004102 0.001611 -0.005367 10.40791 2.90112 5.05075 -0.012751 0.009281 -0.013354 7.25989 9.10233 7.24933 -0.002021 0.001238 -0.001857 3.14500 6.14965 7.19575 -0.002800 -0.008265 -0.004649 1.11643 10.13634 9.32699 -0.000735 -0.001044 -0.002779 13.42615 12.13284 9.97366 -0.000143 -0.003891 0.000179 3.58938 0.31845 11.58044 -0.007217 -0.010342 -0.005735 4.75551 11.67003 11.07065 -0.003540 -0.002001 -0.002406 13.24354 3.36812 11.25873 0.003898 0.002269 -0.000823 11.51566 3.43218 9.46906 -0.001230 0.001624 0.007371 1.17716 5.00477 6.95646 -0.000597 0.006115 -0.013457 2.91811 4.39294 8.60399 -0.010909 -0.004962 -0.005560 11.81826 7.27630 3.75317 -0.001815 0.003173 -0.003224 9.73608 8.43416 8.25004 0.002709 -0.003067 0.006015 7.80109 10.63940 2.47091 0.001275 0.006002 0.003385 6.38294 12.53581 1.73976 0.011533 0.005329 0.013083 7.85459 1.43173 5.02170 -0.000980 -0.018234 -0.013978 9.28335 12.99642 5.75906 0.003269 0.001351 0.004235 4.02187 2.71209 3.05153 0.001072 0.004220 0.012331 2.83846 3.45537 0.97950 0.006129 0.001042 0.006709 5.86978 1.53358 12.12461 -0.000108 -0.003228 -0.002341 7.06998 0.85892 0.62572 0.001664 -0.005096 -0.003747 11.29754 6.62193 10.39958 -0.013585 -0.008287 -0.008410 3.75051 2.86841 12.28130 -0.010798 0.001289 -0.007940 ----------------------------------------------------------------------------------- total drift: -0.017696 -0.046134 0.030178 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6242283530 eV energy without entropy= -1428.6736016610 energy(sigma->0) = -1428.64068612 d Force = 0.7898437E-04[ 0.501E-04, 0.108E-03] d Energy = 0.9228788E-04-0.133E-04 d Force =-0.7172053E+00[-0.717E+00,-0.717E+00] d Ewald =-0.7172054E+00 0.875E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1223785E-03 (-0.1879274E-01) number of electron 692.0000074 magnetization augmentation part 29.5087503 magnetization free energy = -0.142862435520E+04 energy without entropy= -0.142867366612E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 2) --------------------------------------- eigenvalue-minimisations : 996 total energy-change (2. order) :-0.3208174E-03 (-0.4006978E-03) number of electron 692.0000074 magnetization augmentation part 29.5085628 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9745 0.9745 free energy = -0.142862467602E+04 energy without entropy= -0.142867396396E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 3) --------------------------------------- eigenvalue-minimisations : 1060 total energy-change (2. order) : 0.2241408E-04 (-0.1043340E-04) number of electron 692.0000074 magnetization augmentation part 29.5084756 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4903 0.9982 1.9824 free energy = -0.142862465360E+04 energy without entropy= -0.142867391599E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 4) --------------------------------------- eigenvalue-minimisations : 924 total energy-change (2. order) : 0.5392794E-06 (-0.4647914E-05) number of electron 692.0000074 magnetization augmentation part 29.5084756 magnetization free energy = -0.142862465307E+04 energy without entropy= -0.142867389182E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1522 2 -55.2427 3 -55.2601 4 -57.1719 5 -55.1071 6 -55.3107 7 -55.3262 8 -55.2108 9 -57.2486 10 -57.2706 11 -55.3598 12 -54.4429 13 -54.3248 14 -55.8739 15 -54.3760 16 -54.4941 17 -55.6870 18 -54.2635 19 -54.3662 20 -55.4094 21 -54.4201 22 -54.2579 23 -57.4298 24 -55.5408 25 -55.5383 26 -57.4736 27 -55.4417 28 -55.5473 29 -55.5119 30 -55.3597 31 -57.4069 32 -57.4561 33 -55.3289 34 -54.1332 35 -54.0840 36 -55.4459 37 -53.8940 38 -54.1564 39 -55.5850 40 -54.1520 41 -54.3212 42 -55.2697 43 -54.2808 44 -54.1415 45 -57.3192 46 -55.3457 47 -55.4284 48 -57.3143 49 -55.2954 50 -55.4980 51 -55.2666 52 -55.2124 53 -56.9546 54 -57.5117 55 -55.3837 56 -54.2148 57 -54.3049 58 -55.7120 59 -54.1875 60 -54.2858 61 -55.9943 62 -54.4001 63 -54.5738 64 -55.4202 65 -54.6783 66 -54.5194 67 -57.2349 68 -55.4062 69 -55.4044 70 -57.2940 71 -55.2435 72 -55.3475 73 -55.3951 74 -55.3266 75 -57.3334 76 -57.1811 77 -55.3206 78 -54.1828 79 -54.2369 80 -55.7623 81 -54.1506 82 -54.2005 83 -56.4642 84 -55.0488 85 -55.0444 86 -56.0568 87 -55.1950 88 -54.6336 89 -57.8822 90 -55.6146 91 -55.6194 92 -57.7306 93 -55.4274 94 -55.4559 95 -55.4353 96 -55.4146 97 -57.3598 98 -57.3077 99 -55.4620 100 -54.5574 101 -54.4474 102 -55.8817 103 -54.3299 104 -54.5333 105 -55.4820 106 -53.8079 107 -53.8703 108 -53.6717 109 -53.9968 110 -54.0656 111 -70.2750 112 -70.6276 113 -70.9126 114 -70.8765 115 -70.7024 116 -70.5758 117 -70.6076 118 -70.7018 119 -71.2009 120 -70.8097 121 -77.2640 122 -75.8432 123 -75.8167 124 -75.9496 125 -76.0065 126 -76.8695 127 -76.1018 128 -76.1938 129 -76.1469 130 -76.1580 131 -77.3052 132 -76.0993 133 -75.9491 134 -75.5370 135 -75.7637 136 -77.1997 137 -75.8645 138 -76.0267 139 -76.0160 140 -75.8890 141 -77.1517 142 -76.7033 143 -76.4540 144 -76.0751 145 -75.9982 146 -37.9607 147 -38.1171 148 -37.6271 149 -37.6387 150 -37.7594 151 -37.7677 152 -37.4817 153 -37.5173 154 -37.7581 155 -37.6575 156 -38.4122 157 -38.2202 158 -37.2924 159 -37.4176 160 -36.9686 161 -37.2961 162 -37.3407 163 -37.4352 164 -37.5856 165 -37.4496 166 -38.2974 167 -38.1255 168 -37.2515 169 -37.7286 170 -37.4179 171 -37.4461 172 -37.6324 173 -37.7328 174 -38.0412 175 -37.8668 176 -38.1807 177 -38.2717 178 -37.2774 179 -37.6888 180 -37.3828 181 -37.2105 182 -37.8901 183 -38.1241 184 -38.1978 185 -37.7544 186 -38.3409 187 -38.3775 188 -37.7136 189 -37.7564 190 -37.6093 191 -37.8261 192 -36.9070 193 -37.0677 194 -37.3489 195 -37.5957 196 -39.8495 197 -36.8313 E-fermi : -0.4064 XC(G=0): -7.3471 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9974 2.00000 2 -22.6747 2.00000 3 -22.6597 2.00000 4 -22.6268 2.00000 5 -22.6093 2.00000 6 -22.5752 2.00000 7 -22.5752 2.00000 8 -22.5427 2.00000 9 -22.4720 2.00000 10 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-15.0089 2.00000 61 -14.9930 2.00000 62 -14.7869 2.00000 63 -14.7576 2.00000 64 -14.7247 2.00000 65 -14.4250 2.00000 66 -14.3428 2.00000 67 -14.2905 2.00000 68 -14.2215 2.00000 69 -14.1994 2.00000 70 -14.1787 2.00000 71 -14.0886 2.00000 72 -14.0296 2.00000 73 -13.9903 2.00000 74 -13.9738 2.00000 75 -13.9297 2.00000 76 -13.8713 2.00000 77 -13.7158 2.00000 78 -13.6575 2.00000 79 -13.4942 2.00000 80 -13.3907 2.00000 81 -13.0464 2.00000 82 -12.9227 2.00000 83 -12.8919 2.00000 84 -12.7855 2.00000 85 -12.6637 2.00000 86 -12.5658 2.00000 87 -12.5487 2.00000 88 -12.5104 2.00000 89 -12.4495 2.00000 90 -12.2894 2.00000 91 -12.1757 2.00000 92 -12.0074 2.00000 93 -11.9665 2.00000 94 -11.7456 2.00000 95 -11.7008 2.00000 96 -11.6237 2.00000 97 -11.4688 2.00000 98 -11.4537 2.00000 99 -11.3309 2.00000 100 -11.2075 2.00000 101 -11.1698 2.00000 102 -11.0735 2.00000 103 -11.0458 2.00000 104 -10.9954 2.00000 105 -10.9768 2.00000 106 -10.9001 2.00000 107 -10.8356 2.00000 108 -10.6940 2.00000 109 -10.6537 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159 -7.5295 2.00000 160 -7.4243 2.00000 161 -7.3936 2.00000 162 -7.3466 2.00000 163 -7.3010 2.00000 164 -7.2180 2.00000 165 -7.1946 2.00000 166 -7.1596 2.00000 167 -7.1420 2.00000 168 -7.1250 2.00000 169 -7.1192 2.00000 170 -7.1047 2.00000 171 -7.0558 2.00000 172 -7.0326 2.00000 173 -7.0213 2.00000 174 -7.0037 2.00000 175 -6.9631 2.00000 176 -6.9361 2.00000 177 -6.9119 2.00000 178 -6.8876 2.00000 179 -6.8546 2.00000 180 -6.8229 2.00000 181 -6.8153 2.00000 182 -6.7959 2.00000 183 -6.7486 2.00000 184 -6.7407 2.00000 185 -6.6916 2.00000 186 -6.6870 2.00000 187 -6.6609 2.00000 188 -6.6397 2.00000 189 -6.5913 2.00000 190 -6.5718 2.00000 191 -6.5246 2.00000 192 -6.4796 2.00000 193 -6.4615 2.00000 194 -6.4419 2.00000 195 -6.3975 2.00000 196 -6.3829 2.00000 197 -6.3788 2.00000 198 -6.3566 2.00000 199 -6.3361 2.00000 200 -6.2940 2.00000 201 -6.2691 2.00000 202 -6.2262 2.00000 203 -6.1967 2.00000 204 -6.1808 2.00000 205 -6.1464 2.00000 206 -6.1254 2.00000 207 -6.1064 2.00000 208 -6.1004 2.00000 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units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3810.95530 114.99402 -2888.08815 -169.89375 2273.55413 1137.25258 Hartree 6020.23311 9686.02675 6568.78596 -301.79541 1164.20982 216.71369 E(xc) -2772.61636 -2774.37787 -2771.91148 1.03383 5.80247 4.92883 Local -10842.99043-18523.48859-12365.42568 499.20545 -3366.31548 -1273.77544 n-local -1259.76542 -1258.71599 -1258.04897 -8.22572 0.13241 -5.23947 augment 137.11502 139.34187 140.84463 -0.37276 2.27772 0.25052 Kinetic 11612.82808 11703.73667 11658.95902 -17.92091 -81.47738 -75.71459 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.3369143 -16.6687535 -19.0702815 2.0307272 -1.8163037 4.4161173 in kB -13.2634130 -10.8710967 -12.4373352 1.3244081 -1.1845645 2.8801217 external PRESSURE = -12.1906150 kB Pullay stress = 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0.98009 -0.010838 0.011923 0.007965 5.86890 1.53305 12.12444 0.003426 -0.004930 -0.006005 7.06940 0.85886 0.62517 0.006836 -0.007868 -0.000542 11.29762 6.62153 10.39991 -0.011452 -0.007765 -0.006135 3.74991 2.86824 12.28153 -0.011426 0.001189 -0.007822 ----------------------------------------------------------------------------------- total drift: -0.020665 -0.041143 0.050954 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6246530654 eV energy without entropy= -1428.6738918169 energy(sigma->0) = -1428.64106598 d Force = 0.3873724E-03[ 0.131E-03, 0.643E-03] d Energy = 0.4247124E-03-0.373E-04 d Force =-0.1804620E+01[-0.180E+01,-0.180E+01] d Ewald =-0.1804620E+01 0.321E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000425 1 .order -0.000387 -0.000643 -0.000131 (g-gl).g = 0.161E-02 g.g = 0.157E-02 gl.gl = 0.171E-02 g(Force) = 0.157E-02 g(Stress)= 0.000E+00 ortho = 0.312E-03 gamma = 0.93945 trial = 0.34450 opt step = 0.43288 (harmonic = 0.43288) maximal distance =0.00180992 next E = -1428.624633 (d E = -0.00040) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1576159E-04 (-0.1259973E-02) number of electron 692.0000074 magnetization augmentation part 29.5088157 magnetization free energy = -0.142862466937E+04 energy without entropy= -0.142867386687E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 2) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) :-0.2320563E-04 (-0.2794951E-04) number of electron 692.0000074 magnetization augmentation part 29.5087104 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9613 0.9613 free energy = -0.142862469257E+04 energy without entropy= -0.142867388498E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 3) --------------------------------------- eigenvalue-minimisations : 540 total energy-change (2. order) : 0.1437846E-05 (-0.5694656E-06) number of electron 692.0000074 magnetization augmentation part 29.5087104 magnetization free energy = -0.142862469113E+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 -3810.89752 115.22488 -2887.91378 -169.63717 2273.55970 1137.19983 Hartree 6020.35221 9686.21243 6568.94020 -301.62700 1164.24591 216.65944 E(xc) -2772.62249 -2774.38324 -2771.91669 1.03425 5.80221 4.92897 Local -10843.17033-18523.88680-12365.76563 498.79343 -3366.35704 -1273.67914 n-local -1259.76897 -1258.72588 -1258.05168 -8.22625 0.13329 -5.23839 augment 137.11355 139.33943 140.84383 -0.37339 2.27785 0.25051 Kinetic 11612.87250 11703.76000 11658.98068 -17.93783 -81.47118 -75.71852 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.3066706 -16.6447875 -19.0686809 2.0260278 -1.8092680 4.4026959 in kB -13.2436886 -10.8554664 -12.4362913 1.3213432 -1.1799759 2.8713685 external PRESSURE = -12.1784821 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.492E+02 -.131E+02 -.774E+02 0.527E+02 0.142E+02 0.797E+02 -.352E+01 -.114E+01 -.228E+01 -.234E-03 0.293E-03 -.746E-03 -.562E+02 0.706E+02 -.963E+02 0.567E+02 -.713E+02 0.969E+02 -.505E+00 0.649E+00 -.586E+00 0.385E-03 0.571E-03 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-0.000425 -0.001051 0.000945 3.05882 12.98733 11.06418 -0.004455 -0.000923 -0.000135 3.71509 11.78973 10.77856 -0.004025 -0.002879 -0.005377 1.50326 3.63665 10.08653 0.023208 0.002274 0.016061 0.09999 3.06745 10.24802 0.002470 -0.021102 -0.018309 12.57262 3.59683 9.26303 0.000449 0.006617 -0.003175 12.96837 4.30874 8.18201 0.013108 0.006025 -0.008435 0.90665 4.52828 7.89859 -0.009234 -0.001375 -0.005212 1.86561 4.18047 8.78659 -0.014669 -0.010560 -0.004064 11.08562 5.88124 7.97417 0.007207 0.003738 -0.011467 10.87349 7.00254 7.05381 -0.006336 0.007209 -0.005838 11.51421 6.71155 5.84042 0.003022 0.003423 -0.006310 12.29991 5.46614 6.02924 -0.000257 -0.005408 0.010378 11.38732 7.53211 4.72177 -0.008939 0.002527 0.017411 10.63049 8.68037 4.93381 -0.001287 -0.005985 0.006108 10.10872 9.01670 6.18517 0.002236 -0.007510 0.003295 10.18780 8.18534 7.29020 0.016822 -0.012566 -0.010483 9.33054 10.26329 6.05760 -0.002219 0.002739 -0.008761 10.09721 9.66171 3.95282 0.000394 0.004233 -0.010669 8.61351 11.69117 4.17096 -0.011469 0.010283 -0.003893 7.82388 11.57930 3.02243 -0.005483 0.000380 -0.005908 7.03473 12.65171 2.60513 -0.005284 0.005956 -0.002379 7.03717 0.36928 3.35058 0.001620 -0.000722 0.001897 7.87036 0.49407 4.46858 -0.011035 -0.004464 -0.015672 8.65859 12.90250 4.87351 -0.003536 0.007541 -0.000008 5.58941 1.72905 1.95188 0.009945 -0.008605 0.006395 4.40423 2.46105 2.06195 -0.015902 0.011242 -0.012755 3.75630 2.87070 0.89954 0.022603 -0.018748 -0.010480 4.27292 2.54542 13.17937 -0.000046 0.003311 0.018871 5.45611 1.81166 13.09400 -0.015068 0.002622 0.002844 6.13373 1.41000 0.70635 -0.001593 -0.003667 -0.015296 12.07584 6.87559 11.01669 0.001908 0.007672 0.001836 3.38547 8.50145 1.85714 0.005028 0.006499 0.018622 6.18652 2.14716 8.89056 0.000702 0.002652 -0.000339 8.41233 7.44579 12.40799 0.004743 -0.003345 -0.002024 13.37968 13.01910 4.43362 -0.002532 0.000001 0.009728 12.27955 1.05477 10.94489 -0.000788 0.006972 0.001502 6.72303 5.62831 4.92413 -0.003486 0.003147 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-0.000918 0.003114 0.001259 4.71253 4.42516 5.14150 -0.012125 -0.010339 -0.001772 8.17881 7.44523 4.90161 -0.008453 -0.005496 0.006488 2.02721 8.08691 9.19610 0.000813 -0.004141 -0.001739 5.92850 10.60011 9.41161 0.002766 -0.000054 -0.005632 6.21325 1.44294 3.15282 0.013381 0.009197 0.019190 10.53967 5.68129 9.05756 -0.015125 -0.007250 0.022490 13.04439 4.89721 5.25042 -0.000839 -0.001926 -0.001129 8.77413 10.88268 6.96120 0.002869 -0.002312 0.000436 10.24154 9.67897 2.74513 -0.004959 -0.003335 0.012023 1.36000 9.90974 11.98553 0.000660 -0.004549 0.000537 1.03976 5.27046 0.48674 0.001180 0.008413 -0.000604 5.22090 10.36931 2.42720 0.002287 0.001586 0.005738 5.39168 11.62920 4.56197 0.003485 0.000917 0.001780 2.21892 9.22788 6.21614 -0.003082 -0.000169 0.003076 2.06066 7.95592 4.08505 0.002069 0.007054 -0.000858 6.50552 11.57727 6.73188 0.001517 0.005281 0.004649 7.52361 0.09047 7.76139 0.006622 0.001798 0.000251 3.61069 1.72052 8.54941 -0.001318 0.006459 0.002595 2.58575 13.15233 7.52776 0.005261 0.001303 0.002494 5.38859 6.20198 9.72288 0.008736 -0.003953 -0.003190 8.92513 3.29642 11.92681 -0.003641 0.001400 0.005179 10.27590 7.69550 0.78011 -0.003137 -0.002518 0.006738 12.01684 9.43320 0.87765 -0.000871 0.003996 -0.000907 10.17677 11.48608 11.10953 0.010603 -0.003780 -0.000895 8.44327 9.73737 10.97714 -0.000276 0.000148 -0.009345 1.24740 11.84336 0.14677 0.009263 0.002369 -0.000815 1.80530 12.53628 2.46890 0.012891 -0.001978 0.000574 11.06984 13.07035 3.28215 0.001342 0.004074 -0.001101 10.51439 12.27990 1.00856 0.008488 0.006628 0.001104 1.47905 1.83027 7.65016 0.000556 -0.005027 -0.001567 10.91534 12.23183 7.74714 0.002764 0.002422 -0.003918 9.80379 1.10896 11.98196 -0.004837 -0.000426 -0.006490 9.15304 1.89159 0.68354 -0.002523 -0.000210 -0.006201 13.27466 2.67517 1.62606 0.000708 -0.000488 -0.004305 0.48079 1.85164 12.93587 0.003648 -0.002130 0.002109 8.94058 4.07753 1.17924 -0.001489 -0.001155 0.003050 7.04131 5.25805 2.24983 -0.010890 0.000136 -0.006380 8.51933 4.13249 6.12819 -0.004892 0.002010 0.005072 10.40782 2.90151 5.04894 -0.003085 0.002486 -0.003553 7.25941 9.10238 7.24888 -0.004706 -0.000864 -0.001655 3.14504 6.14895 7.19506 0.002285 -0.003888 -0.003891 1.11591 10.13626 9.32623 -0.001142 -0.002126 -0.002748 13.42567 12.13267 9.97310 0.002904 -0.003525 0.001498 3.58907 0.31831 11.57966 -0.005383 -0.008507 -0.003227 4.75507 11.66998 11.06987 -0.001622 -0.002462 -0.001846 13.24475 3.36806 11.25882 -0.000969 0.007414 0.011120 11.51612 3.43221 9.46989 -0.003043 0.001404 0.007746 1.17678 5.00506 6.95600 -0.000778 -0.000252 -0.002661 2.91809 4.39186 8.60286 0.006599 -0.003174 -0.004830 11.81785 7.27638 3.75308 -0.002105 0.003413 -0.001935 9.73648 8.43440 8.25070 0.000390 -0.001759 0.010020 7.80123 10.63984 2.47082 0.000896 -0.001250 0.000524 6.38299 12.53612 1.73979 0.011914 0.005217 0.012997 7.85503 1.43105 5.02189 0.000597 -0.004276 -0.004246 9.28367 12.99574 5.75880 0.007429 0.002138 0.011069 4.02266 2.71272 3.05193 -0.001408 0.005479 0.020397 2.83916 3.45521 0.98024 -0.015112 0.014755 0.008510 5.86867 1.53292 12.12439 0.004300 -0.005467 -0.006934 7.06925 0.85884 0.62502 0.008297 -0.008648 0.000372 11.29764 6.62143 10.39999 -0.010803 -0.007609 -0.005262 3.74976 2.86820 12.28159 -0.011773 0.001211 -0.007884 ----------------------------------------------------------------------------------- total drift: -0.025663 -0.047112 0.031594 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6246911341 eV energy without entropy= -1428.6738667396 energy(sigma->0) = -1428.64108300 d Force = 0.2930884E-04[ 0.249E-04, 0.337E-04] d Energy = 0.3806865E-04-0.876E-05 d Force =-0.4630074E+00[-0.463E+00,-0.463E+00] d Ewald =-0.4630076E+00 0.232E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.8974878E-04 (-0.4941591E-02) number of electron 692.0000075 magnetization augmentation part 29.5092356 magnetization free energy = -0.142862460282E+04 energy without entropy= -0.142867372810E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 2) --------------------------------------- eigenvalue-minimisations : 996 total energy-change (2. order) :-0.8401867E-04 (-0.1047809E-03) number of electron 692.0000075 magnetization augmentation part 29.5091305 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9789 0.9789 free energy = -0.142862468684E+04 energy without entropy= -0.142867379322E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 3) --------------------------------------- eigenvalue-minimisations : 780 total energy-change (2. order) : 0.6039758E-05 (-0.2463005E-05) number of electron 692.0000075 magnetization augmentation part 29.5091305 magnetization free energy = -0.142862468080E+04 energy without entropy= -0.142867376878E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1526 2 -55.2422 3 -55.2595 4 -57.1720 5 -55.1066 6 -55.3099 7 -55.3254 8 -55.2104 9 -57.2492 10 -57.2719 11 -55.3618 12 -54.4447 13 -54.3263 14 -55.8753 15 -54.3776 16 -54.4951 17 -55.6874 18 -54.2635 19 -54.3662 20 -55.4092 21 -54.4200 22 -54.2578 23 -57.4296 24 -55.5410 25 -55.5385 26 -57.4729 27 -55.4417 28 -55.5469 29 -55.5116 30 -55.3598 31 -57.4068 32 -57.4558 33 -55.3283 34 -54.1333 35 -54.0842 36 -55.4452 37 -53.8931 38 -54.1556 39 -55.5845 40 -54.1517 41 -54.3211 42 -55.2695 43 -54.2808 44 -54.1413 45 -57.3189 46 -55.3459 47 -55.4286 48 -57.3137 49 -55.2952 50 -55.4977 51 -55.2664 52 -55.2126 53 -56.9551 54 -57.5121 55 -55.3841 56 -54.2151 57 -54.3050 58 -55.7119 59 -54.1872 60 -54.2855 61 -55.9940 62 -54.4012 63 -54.5742 64 -55.4201 65 -54.6777 66 -54.5184 67 -57.2361 68 -55.4062 69 -55.4046 70 -57.2938 71 -55.2432 72 -55.3476 73 -55.3957 74 -55.3269 75 -57.3339 76 -57.1805 77 -55.3206 78 -54.1836 79 -54.2374 80 -55.7623 81 -54.1504 82 -54.2001 83 -56.4629 84 -55.0504 85 -55.0441 86 -56.0566 87 -55.1953 88 -54.6338 89 -57.8834 90 -55.6143 91 -55.6192 92 -57.7307 93 -55.4274 94 -55.4559 95 -55.4357 96 -55.4150 97 -57.3599 98 -57.3067 99 -55.4620 100 -54.5571 101 -54.4472 102 -55.8820 103 -54.3301 104 -54.5331 105 -55.4819 106 -53.8076 107 -53.8695 108 -53.6706 109 -53.9961 110 -54.0645 111 -70.2743 112 -70.6294 113 -70.9116 114 -70.8767 115 -70.7025 116 -70.5788 117 -70.6067 118 -70.7008 119 -71.1986 120 -70.8099 121 -77.2643 122 -75.8440 123 -75.8174 124 -75.9501 125 -76.0084 126 -76.8674 127 -76.1017 128 -76.1922 129 -76.1470 130 -76.1574 131 -77.3018 132 -76.0985 133 -75.9482 134 -75.5375 135 -75.7604 136 -77.1973 137 -75.8671 138 -76.0266 139 -76.0172 140 -75.8877 141 -77.1511 142 -76.7069 143 -76.4544 144 -76.0755 145 -75.9968 146 -37.9595 147 -38.1162 148 -37.6277 149 -37.6392 150 -37.7615 151 -37.7677 152 -37.4820 153 -37.5175 154 -37.7586 155 -37.6586 156 -38.4097 157 -38.2185 158 -37.2918 159 -37.4169 160 -36.9679 161 -37.2952 162 -37.3420 163 -37.4358 164 -37.5854 165 -37.4492 166 -38.2975 167 -38.1262 168 -37.2517 169 -37.7287 170 -37.4171 171 -37.4470 172 -37.6328 173 -37.7349 174 -38.0420 175 -37.8681 176 -38.1795 177 -38.2707 178 -37.2786 179 -37.6891 180 -37.3831 181 -37.2102 182 -37.8932 183 -38.1246 184 -38.1960 185 -37.7577 186 -38.3409 187 -38.3791 188 -37.7143 189 -37.7565 190 -37.6120 191 -37.8272 192 -36.9086 193 -37.0713 194 -37.3500 195 -37.5956 196 -39.8491 197 -36.8301 E-fermi : -0.4057 XC(G=0): -7.3470 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.0018 2.00000 2 -22.6729 2.00000 3 -22.6608 2.00000 4 -22.6258 2.00000 5 -22.6072 2.00000 6 -22.5763 2.00000 7 -22.5749 2.00000 8 -22.5414 2.00000 9 -22.4758 2.00000 10 -22.4476 2.00000 11 -22.4043 2.00000 12 -22.4016 2.00000 13 -22.3528 2.00000 14 -22.2845 2.00000 15 -22.2291 2.00000 16 -22.1021 2.00000 17 -22.0865 2.00000 18 -21.9837 2.00000 19 -21.9346 2.00000 20 -21.9006 2.00000 21 -21.8841 2.00000 22 -21.8733 2.00000 23 -21.8012 2.00000 24 -21.7440 2.00000 25 -21.4881 2.00000 26 -20.2828 2.00000 27 -19.9503 2.00000 28 -19.8861 2.00000 29 -19.8828 2.00000 30 -19.7763 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occupancy for first ion, spin component: 1 9.130 -4.360 -0.451 -0.034 -0.315 -0.105 -0.004 -0.070 -4.360 2.234 0.285 0.054 0.241 0.067 0.003 0.046 -0.451 0.285 1.887 -0.199 0.247 0.204 -0.039 0.035 -0.034 0.054 -0.199 1.401 0.209 -0.039 0.119 0.027 -0.315 0.241 0.247 0.209 1.524 0.035 0.027 0.130 -0.105 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006 -0.004 0.003 -0.039 0.119 0.027 -0.006 0.011 0.003 -0.070 0.046 0.035 0.027 0.130 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3810.78186 115.68633 -2887.56484 -169.12388 2273.57100 1137.09374 Hartree 6020.60570 9686.56639 6569.23355 -301.30468 1164.28577 216.58926 E(xc) -2772.63379 -2774.39301 -2771.92607 1.03507 5.80172 4.92929 Local 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0.028132 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6246808020 eV energy without entropy= -1428.6737687797 energy(sigma->0) = -1428.64104346 d Force =-0.8093972E-05[-0.660E-04, 0.498E-04] d Energy =-0.1033202E-04 0.224E-05 d Force =-0.9260320E+00[-0.926E+00,-0.926E+00] d Ewald =-0.9260322E+00 0.132E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.1410487E-04 (-0.1653570E-02) number of electron 692.0000075 magnetization augmentation part 29.5088620 magnetization free energy = -0.142862467274E+04 energy without entropy= -0.142867375507E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 2) --------------------------------------- eigenvalue-minimisations : 964 total energy-change (2. order) :-0.3158255E-04 (-0.3889886E-04) number of electron 692.0000075 magnetization augmentation part 29.5089170 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8471 0.8471 free energy = -0.142862470432E+04 energy without entropy= -0.142867377195E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 3) --------------------------------------- eigenvalue-minimisations : 556 total energy-change (2. order) : 0.2816872E-05 (-0.7648172E-06) number of electron 692.0000075 magnetization augmentation part 29.5089170 magnetization free energy = -0.142862470150E+04 energy without entropy= -0.142867377095E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2426 3 -55.2600 4 -57.1722 5 -55.1071 6 -55.3106 7 -55.3261 8 -55.2107 9 -57.2494 10 -57.2718 11 -55.3617 12 -54.4446 13 -54.3263 14 -55.8754 15 -54.3776 16 -54.4955 17 -55.6874 18 -54.2636 19 -54.3662 20 -55.4094 21 -54.4201 22 -54.2580 23 -57.4294 24 -55.5407 25 -55.5382 26 -57.4732 27 -55.4416 28 -55.5470 29 -55.5116 30 -55.3596 31 -57.4066 32 -57.4559 33 -55.3281 34 -54.1328 35 -54.0835 36 -55.4449 37 -53.8931 38 -54.1556 39 -55.5843 40 -54.1514 41 -54.3208 42 -55.2693 43 -54.2804 44 -54.1410 45 -57.3189 46 -55.3456 47 -55.4284 48 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129 -76.1469 130 -76.1575 131 -77.3025 132 -76.0987 133 -75.9484 134 -75.5370 135 -75.7616 136 -77.1985 137 -75.8661 138 -76.0265 139 -76.0171 140 -75.8880 141 -77.1509 142 -76.7058 143 -76.4544 144 -76.0756 145 -75.9970 146 -37.9603 147 -38.1162 148 -37.6283 149 -37.6392 150 -37.7614 151 -37.7696 152 -37.4820 153 -37.5171 154 -37.7582 155 -37.6585 156 -38.4106 157 -38.2192 158 -37.2916 159 -37.4160 160 -36.9681 161 -37.2962 162 -37.3416 163 -37.4354 164 -37.5849 165 -37.4492 166 -38.2975 167 -38.1256 168 -37.2507 169 -37.7279 170 -37.4177 171 -37.4468 172 -37.6313 173 -37.7329 174 -38.0422 175 -37.8682 176 -38.1806 177 -38.2708 178 -37.2777 179 -37.6886 180 -37.3840 181 -37.2114 182 -37.8921 183 -38.1250 184 -38.1965 185 -37.7559 186 -38.3413 187 -38.3780 188 -37.7138 189 -37.7565 190 -37.6107 191 -37.8264 192 -36.9071 193 -37.0693 194 -37.3492 195 -37.5954 196 -39.8498 197 -36.8299 E-fermi : -0.4056 XC(G=0): -7.3470 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band 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0.003 -0.070 0.046 0.035 0.027 0.130 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 -3810.84779 115.42341 -2887.76372 -169.41641 2273.56454 1137.15429 Hartree 6020.45567 9686.35321 6569.05900 -301.49743 1164.24778 216.64753 E(xc) -2772.62798 -2774.38820 -2771.92173 1.03464 5.80200 4.92886 Local -10843.32237-18524.20458-12366.03381 498.45542 -3366.36063 -1273.63295 n-local -1259.77591 -1258.73519 -1258.05666 -8.22796 0.13495 -5.23622 augment 137.11493 139.33976 140.84513 -0.37319 2.27821 0.24988 Kinetic 11612.91045 11703.77617 11658.99343 -17.94390 -81.46016 -75.72743 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- 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0.5277179E+00[ 0.528E+00, 0.528E+00] d Ewald = 0.5277182E+00-0.295E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1001270E-03 (-0.1154334E-01) number of electron 692.0000077 magnetization augmentation part 29.5092532 magnetization free energy = -0.142862480445E+04 energy without entropy= -0.142867384944E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 2) --------------------------------------- eigenvalue-minimisations : 964 total energy-change (2. order) :-0.2036891E-03 (-0.2465256E-03) number of electron 692.0000077 magnetization augmentation part 29.5093026 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9373 0.9373 free energy = -0.142862500814E+04 energy without entropy= -0.142867406008E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 3) --------------------------------------- eigenvalue-minimisations : 996 total energy-change (2. order) : 0.1335295E-04 (-0.5281966E-05) number of electron 692.0000077 magnetization augmentation part 29.5092826 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5143 0.9881 2.0405 free energy = -0.142862499478E+04 energy without entropy= -0.142867402608E+04 -------------------------------------------------------------------------------------------------------- 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-75.75141 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.2001542 -16.5621491 -19.0401518 2.0359669 -1.7560882 4.3925270 in kB -13.1742202 -10.8015710 -12.4176851 1.3278253 -1.1452929 2.8647364 external PRESSURE = -12.1311588 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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12.38065 7.08261 -0.005069 0.001831 0.004348 6.44055 0.03482 7.66782 0.006174 0.005541 -0.001159 5.62857 1.03875 8.19788 0.004379 0.000047 0.009208 4.23624 0.94300 8.11783 -0.002107 0.003008 -0.001765 3.66350 13.29601 7.53824 0.011745 -0.002003 0.000727 7.17336 2.05904 9.90768 -0.004025 -0.006960 -0.001285 7.29525 3.43053 10.47406 -0.000065 0.004894 0.008328 6.34375 4.24700 9.85454 0.005172 0.014001 0.012011 5.66108 3.44973 8.81350 -0.004725 -0.005376 -0.011768 6.14491 5.58052 10.20033 -0.000997 0.009853 -0.004523 7.01653 6.06336 11.16883 0.001642 -0.005344 -0.004298 7.98852 5.25430 11.76306 -0.006728 -0.002705 -0.006308 8.15185 3.90701 11.46040 0.006775 0.006130 0.006451 8.84325 6.10731 12.61612 0.002984 0.001367 0.001058 7.21472 7.45781 11.64827 0.001663 0.001723 -0.004190 9.27313 8.56467 12.61016 -0.004277 -0.007191 -0.004129 10.26274 8.50596 0.05973 -0.002835 -0.003059 0.006810 11.25211 9.47894 0.10451 0.006429 0.002492 0.002168 11.23409 10.53426 12.73425 0.010329 0.008666 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12.26133 -0.000039 -0.000063 0.013156 10.56917 1.48341 12.65838 -0.006351 0.004100 -0.003176 10.20112 1.93015 0.38857 0.000095 0.006207 0.003845 11.17099 2.39597 1.27754 -0.012726 0.007243 0.013735 12.51716 2.35905 0.90650 -0.002102 0.006510 0.006385 12.89257 1.89000 13.18890 -0.008974 -0.004660 -0.013782 9.77730 3.38881 3.04746 0.015220 -0.005795 0.001411 8.82127 4.03711 2.25802 0.003902 -0.003836 -0.004258 7.76214 4.71856 2.86490 -0.007414 0.000628 0.012597 7.64493 4.75513 4.25334 -0.010386 0.005193 -0.011249 8.59726 4.09027 5.03904 -0.005160 0.002180 -0.002583 9.65153 3.40739 4.44534 -0.002548 0.003908 -0.015347 5.41111 5.37304 5.43238 0.016531 0.011344 -0.000462 5.13371 6.51344 6.38160 0.003321 0.007160 0.004316 6.24227 7.36890 6.37277 -0.005453 -0.010771 -0.005485 7.18660 6.88207 5.34331 -0.001240 -0.001100 -0.002065 6.38615 8.44978 7.23983 0.005550 0.000512 -0.003535 5.31695 8.65623 8.09996 -0.002121 -0.004102 -0.007691 4.16395 7.86933 8.06101 0.001310 -0.002073 -0.006939 4.04036 6.76622 7.21207 -0.006806 -0.005108 -0.000091 3.16310 8.49051 8.97659 -0.005835 0.000377 -0.002354 5.11802 9.75641 9.07414 -0.009719 -0.003340 -0.000682 3.05580 10.78098 10.05265 0.000843 -0.001497 -0.002657 1.69161 10.93646 9.78278 0.002294 -0.001798 -0.001341 1.02383 12.10669 10.13530 -0.002099 -0.004129 0.000874 1.72857 13.18537 10.67723 -0.004973 0.003338 -0.000145 3.05852 12.98709 11.06396 -0.006842 -0.003403 -0.002274 3.71468 11.78956 10.77816 -0.000165 -0.008264 -0.005838 1.50353 3.63609 10.08622 0.038451 0.003988 0.014266 0.10038 3.06760 10.24797 -0.002754 -0.028957 -0.010338 12.57288 3.59693 9.26337 0.001200 0.011586 -0.011630 12.96859 4.30858 8.18194 0.006242 0.003488 -0.000923 0.90678 4.52794 7.89837 -0.008254 0.001945 -0.012544 1.86589 4.17961 8.78607 -0.022069 -0.007656 -0.004777 11.08556 5.88101 7.97441 0.010295 0.007029 -0.018892 10.87358 7.00255 7.05405 -0.006290 0.004503 -0.005462 11.51408 6.71145 5.84045 0.000553 0.004979 -0.001068 12.29965 5.46600 6.02912 -0.001088 -0.005196 0.014807 11.38711 7.53215 4.72199 -0.006082 0.001816 0.009306 10.63034 8.68041 4.93417 -0.002174 -0.005211 0.005027 10.10852 9.01673 6.18553 0.005007 -0.006271 -0.000782 10.18800 8.18542 7.29057 0.013125 -0.012659 -0.005875 9.33034 10.26335 6.05777 -0.005107 0.002132 -0.001567 10.09699 9.66164 3.95310 -0.002618 0.005626 -0.007292 8.61330 11.69107 4.17114 -0.013268 0.007226 -0.010230 7.82380 11.57935 3.02249 -0.006710 0.005531 -0.004105 7.03467 12.65183 2.60519 0.002389 0.004575 0.005267 7.03736 0.36929 3.35084 0.000910 -0.003011 -0.003066 7.87061 0.49378 4.46882 -0.016026 -0.004038 -0.022867 8.65871 12.90220 4.87358 -0.002465 0.010465 0.004194 5.58960 1.72924 1.95216 0.009653 -0.010252 -0.006481 4.40450 2.46137 2.06233 -0.011557 0.008108 -0.010830 3.75656 2.87065 0.89984 0.014700 -0.013373 -0.004172 4.27254 2.54531 13.17966 0.000156 0.003657 0.004158 5.45562 1.81145 13.09385 -0.013252 0.001881 0.009371 6.13345 1.41003 0.70632 -0.003960 -0.003171 -0.017675 12.07595 6.87526 11.01707 -0.002098 0.007762 -0.003387 3.38529 8.50173 1.85762 0.007757 0.006290 0.018672 6.18659 2.14717 8.89115 -0.002766 0.001848 -0.004713 8.41302 7.44604 12.40740 0.001649 -0.003621 -0.000898 13.37945 13.01911 4.43392 0.004361 0.002414 -0.000078 12.27911 1.05490 10.94494 0.007209 0.008783 -0.002759 6.72308 5.62802 4.92382 -0.003935 0.012325 0.002371 3.76213 9.65970 9.51285 -0.008783 0.001923 -0.002627 12.04916 5.04139 7.37902 0.003821 -0.014510 0.011113 9.30451 10.57311 4.69426 0.015362 -0.021469 0.001156 3.79461 11.10429 6.74152 -0.011389 -0.005775 0.006977 12.18838 4.86148 12.17854 -0.000327 -0.010295 0.006689 12.54433 8.97722 10.13964 -0.002172 0.007881 -0.009770 3.07948 6.25558 2.47302 0.002685 0.002729 -0.000017 3.31957 10.49660 0.61747 0.003895 0.002084 -0.004155 12.26168 11.48034 12.74200 0.008811 0.002534 -0.005793 7.74756 1.04203 10.25647 0.001029 0.001080 0.007268 4.81345 3.82674 8.01551 0.003123 0.003223 0.000768 9.75814 5.74398 13.33785 0.003735 0.004905 0.002754 6.50797 8.43042 11.42962 0.010393 -0.001184 -0.005025 10.92201 2.77466 2.58946 0.001882 -0.000970 0.008535 11.93028 11.29531 5.08807 0.002635 0.002039 -0.000534 1.50697 1.26401 4.61741 -0.000783 -0.002288 0.009568 10.34802 13.31184 10.35203 -0.006065 0.002485 0.004487 2.27674 3.69910 11.04924 -0.019319 -0.007429 -0.020538 1.22978 1.00448 10.88349 -0.002511 0.002334 -0.000895 4.71268 4.42484 5.14137 -0.014467 -0.012487 -0.002760 8.17901 7.44500 4.90164 -0.006748 -0.004716 0.005321 2.02703 8.08624 9.19577 -0.000347 -0.003458 -0.001012 5.92785 10.60008 9.41073 0.006330 0.002109 -0.001859 6.21370 1.44301 3.15268 0.015081 0.011756 0.029351 10.53955 5.68096 9.05771 -0.015235 -0.006993 0.024092 13.04393 4.89700 5.25023 0.002161 -0.002927 -0.003137 8.77396 10.88262 6.96154 0.003868 -0.001864 -0.002352 10.24112 9.67881 2.74544 -0.003033 -0.002783 0.009491 1.36018 9.90970 11.98573 -0.000369 -0.007053 0.000278 1.03947 5.27071 0.48749 0.001236 0.006743 -0.000575 5.22128 10.36961 2.42757 0.001338 0.001706 0.006749 5.39160 11.62971 4.56184 0.001970 -0.001113 0.003295 2.21853 9.22901 6.21632 -0.003666 -0.001210 0.004367 2.06059 7.95706 4.08552 -0.001070 0.003070 -0.002398 6.50578 11.57746 6.73208 0.001151 0.004574 0.004305 7.52375 0.09082 7.76138 0.007947 0.001383 0.000635 3.61078 1.72069 8.54949 -0.002484 0.008610 0.003702 2.58602 13.15257 7.52782 0.002223 0.000604 0.002246 5.38930 6.20231 9.72193 0.011732 -0.006835 -0.000796 8.92482 3.29646 11.92769 -0.007772 0.004669 0.002459 10.27538 7.69585 0.78065 -0.002770 -0.000679 0.004668 12.01662 9.43342 0.87871 -0.003112 0.003472 -0.003254 10.17827 11.48612 11.10982 0.009049 -0.003451 -0.002805 8.44461 9.73744 10.97652 -0.000448 -0.000007 -0.009103 1.24745 11.84295 0.14729 0.009490 0.002537 -0.001435 1.80532 12.53594 2.46901 0.007983 -0.001743 -0.000812 11.06970 13.07072 3.28209 0.000456 0.004349 0.000149 10.51445 12.28001 1.00884 0.005867 0.005541 -0.001922 1.47915 1.83006 7.65061 0.002249 -0.004132 -0.002602 10.91487 12.23227 7.74677 -0.000664 -0.001427 -0.003247 9.80334 1.10915 11.98162 -0.002938 0.000292 -0.006470 9.15255 1.89214 0.68271 -0.001285 -0.000356 -0.005230 13.27403 2.67576 1.62596 0.002311 -0.001275 -0.003665 0.48031 1.85132 12.93650 0.009236 -0.002554 -0.001991 8.93996 4.07752 1.17842 -0.002239 -0.000620 0.002568 7.04085 5.25775 2.24965 -0.014535 0.002809 -0.007966 8.51948 4.13249 6.12755 -0.005189 0.002005 0.009944 10.40773 2.90183 5.04752 0.003000 -0.001914 0.003359 7.25899 9.10241 7.24851 -0.003771 -0.000554 -0.001622 3.14510 6.14838 7.19448 0.003846 -0.002021 -0.003248 1.11550 10.13617 9.32560 -0.001236 -0.002626 -0.002430 13.42532 12.13250 9.97269 0.003094 -0.003260 0.002112 3.58878 0.31812 11.57903 -0.002811 -0.005484 -0.000259 4.75472 11.66993 11.06924 -0.000878 -0.002782 -0.001717 13.24566 3.36809 11.25901 -0.002441 0.007718 0.010580 11.51645 3.43225 9.47061 -0.002591 0.002226 0.006539 1.17648 5.00528 6.95563 -0.000614 -0.005005 0.004788 2.91816 4.39099 8.60194 0.011219 -0.003068 -0.003874 11.81752 7.27646 3.75299 -0.004758 0.005001 0.004465 9.73679 8.43457 8.25131 0.002752 -0.003441 0.004735 7.80135 10.64015 2.47075 0.000235 -0.006549 -0.001977 6.38313 12.53641 1.73993 0.008023 0.004791 0.007654 7.85539 1.43051 5.02202 0.000835 0.004160 0.000638 9.28400 12.99522 5.75871 0.007369 0.002964 0.012214 4.02326 2.71327 3.05245 -0.002054 0.005545 0.017902 2.83953 3.45524 0.98089 -0.016477 0.015458 0.007347 5.86786 1.53236 12.12415 0.003948 -0.004830 -0.004809 7.06877 0.85870 0.62449 0.009968 -0.009408 0.002017 11.29763 6.62096 10.40026 -0.004628 -0.005429 -0.000686 3.74906 2.86804 12.28174 -0.008373 -0.001020 0.000265 ----------------------------------------------------------------------------------- total drift: -0.015484 -0.045288 0.045322 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6249940939 eV energy without entropy= -1428.6740066975 energy(sigma->0) = -1428.64133163 d Force = 0.2713991E-03[ 0.195E-03, 0.347E-03] d Energy = 0.2925913E-03-0.212E-04 d Force =-0.1390932E+01[-0.139E+01,-0.139E+01] d Ewald =-0.1390933E+01 0.582E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000293 1 .order -0.000271 -0.000347 -0.000195 (g-gl).g = 0.215E-02 g.g = 0.186E-02 gl.gl = 0.157E-02 g(Force) = 0.186E-02 g(Stress)= 0.000E+00 ortho =-0.299E-04 gamma = 1.36251 trial = 0.19107 opt step = 0.43712 (harmonic = 0.43712) maximal distance =0.00270745 next E = -1428.625099 (d E = -0.00040) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.9507203E-04 (-0.1910682E-01) number of electron 692.0000079 magnetization augmentation part 29.5097923 magnetization free energy = -0.142862489971E+04 energy without entropy= -0.142867388610E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 2) --------------------------------------- eigenvalue-minimisations : 980 total energy-change (2. order) :-0.3310507E-03 (-0.4020162E-03) number of electron 692.0000079 magnetization augmentation part 29.5098337 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9663 0.9663 free energy = -0.142862523076E+04 energy without entropy= -0.142867422428E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 3) --------------------------------------- eigenvalue-minimisations : 1068 total energy-change (2. order) : 0.2024158E-04 (-0.8804150E-05) number of electron 692.0000079 magnetization augmentation part 29.5097838 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5196 0.9805 2.0588 free energy = -0.142862521052E+04 energy without entropy= -0.142867418130E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 4) --------------------------------------- eigenvalue-minimisations : 916 total energy-change (2. order) :-0.5927795E-06 (-0.4318764E-05) number of electron 692.0000079 magnetization augmentation part 29.5097838 magnetization free energy = -0.142862521111E+04 energy without entropy= -0.142867415783E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1519 2 -55.2431 3 -55.2608 4 -57.1717 5 -55.1084 6 -55.3117 7 -55.3268 8 -55.2112 9 -57.2506 10 -57.2733 11 -55.3626 12 -54.4452 13 -54.3264 14 -55.8762 15 -54.3778 16 -54.4954 17 -55.6873 18 -54.2636 19 -54.3662 20 -55.4093 21 -54.4200 22 -54.2579 23 -57.4285 24 -55.5401 25 -55.5376 26 -57.4724 27 -55.4416 28 -55.5465 29 -55.5110 30 -55.3595 31 -57.4062 32 -57.4560 33 -55.3273 34 -54.1328 35 -54.0831 36 -55.4448 37 -53.8918 38 -54.1549 39 -55.5847 40 -54.1508 41 -54.3210 42 -55.2693 43 -54.2807 44 -54.1409 45 -57.3186 46 -55.3453 47 -55.4281 48 -57.3134 49 -55.2950 50 -55.4973 51 -55.2662 52 -55.2124 53 -56.9544 54 -57.5123 55 -55.3830 56 -54.2137 57 -54.3035 58 -55.7111 59 -54.1859 60 -54.2847 61 -55.9928 62 -54.3997 63 -54.5724 64 -55.4186 65 -54.6767 66 -54.5170 67 -57.2346 68 -55.4060 69 -55.4046 70 -57.2947 71 -55.2435 72 -55.3473 73 -55.3955 74 -55.3269 75 -57.3342 76 -57.1799 77 -55.3219 78 -54.1843 79 -54.2377 80 -55.7627 81 -54.1511 82 -54.2013 83 -56.4631 84 -55.0500 85 -55.0447 86 -56.0570 87 -55.1951 88 -54.6329 89 -57.8837 90 -55.6152 91 -55.6197 92 -57.7313 93 -55.4279 94 -55.4557 95 -55.4357 96 -55.4152 97 -57.3594 98 -57.3082 99 -55.4610 100 -54.5564 101 -54.4462 102 -55.8817 103 -54.3291 104 -54.5324 105 -55.4814 106 -53.8064 107 -53.8677 108 -53.6691 109 -53.9949 110 -54.0634 111 -70.2731 112 -70.6323 113 -70.9108 114 -70.8777 115 -70.7021 116 -70.5786 117 -70.6067 118 -70.7014 119 -71.1997 120 -70.8101 121 -77.2660 122 -75.8437 123 -75.8169 124 -75.9501 125 -76.0084 126 -76.8704 127 -76.1010 128 -76.1925 129 -76.1461 130 -76.1582 131 -77.3052 132 -76.0991 133 -75.9485 134 -75.5359 135 -75.7618 136 -77.1980 137 -75.8636 138 -76.0288 139 -76.0171 140 -75.8877 141 -77.1516 142 -76.7047 143 -76.4551 144 -76.0735 145 -76.0005 146 -37.9604 147 -38.1176 148 -37.6290 149 -37.6379 150 -37.7631 151 -37.7715 152 -37.4824 153 -37.5180 154 -37.7598 155 -37.6599 156 -38.4087 157 -38.2165 158 -37.2902 159 -37.4150 160 -36.9685 161 -37.2949 162 -37.3410 163 -37.4316 164 -37.5868 165 -37.4511 166 -38.2991 167 -38.1293 168 -37.2501 169 -37.7271 170 -37.4190 171 -37.4486 172 -37.6339 173 -37.7336 174 -38.0435 175 -37.8708 176 -38.1809 177 -38.2702 178 -37.2785 179 -37.6894 180 -37.3866 181 -37.2105 182 -37.8910 183 -38.1243 184 -38.1932 185 -37.7560 186 -38.3369 187 -38.3736 188 -37.7163 189 -37.7604 190 -37.6142 191 -37.8270 192 -36.9050 193 -37.0646 194 -37.3472 195 -37.5933 196 -39.8439 197 -36.8234 E-fermi : -0.4050 XC(G=0): -7.3469 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9977 2.00000 2 -22.6717 2.00000 3 -22.6639 2.00000 4 -22.6263 2.00000 5 -22.6124 2.00000 6 -22.5778 2.00000 7 -22.5755 2.00000 8 -22.5430 2.00000 9 -22.4738 2.00000 10 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9.65924 9.51229 -0.013349 0.007240 0.002034 12.04914 5.04114 7.37905 0.002653 -0.011279 0.011046 9.30404 10.57303 4.69453 0.020517 -0.024975 -0.002197 3.79493 11.10460 6.74186 -0.012382 -0.004758 0.009856 12.18875 4.86112 12.17891 -0.000116 -0.011768 0.007270 12.54448 8.97691 10.13980 -0.000573 0.004891 -0.006213 3.07913 6.25577 2.47365 0.002954 0.009311 -0.003440 3.31983 10.49672 0.61763 0.001566 -0.004949 -0.003531 12.26204 11.48016 12.74240 0.013799 0.003788 -0.011611 7.74686 1.04194 10.25756 0.004567 -0.003538 0.009563 4.81416 3.82687 8.01520 0.002698 0.002814 0.001648 9.75864 5.74406 13.33733 0.002365 0.006430 0.003148 6.50920 8.43094 11.42803 0.009128 0.001584 -0.002699 10.92162 2.77522 2.58871 0.001892 -0.000861 0.015433 11.93025 11.29536 5.08823 -0.002234 -0.004651 -0.001598 1.50721 1.26368 4.61767 -0.001383 -0.003163 0.009229 10.34776 13.31196 10.35183 -0.004662 0.002560 0.004593 2.27776 3.69804 11.04842 -0.019634 -0.005917 -0.015469 1.22937 1.00411 10.88382 -0.003936 0.001210 -0.002226 4.71278 4.42447 5.14124 -0.010163 -0.006911 -0.001304 8.17917 7.44476 4.90169 -0.001452 -0.002579 0.002961 2.02685 8.08555 9.19544 -0.002305 -0.004430 -0.000801 5.92723 10.60005 9.40983 0.007614 0.003679 0.000122 6.21420 1.44311 3.15260 0.015714 0.014873 0.036442 10.53939 5.68061 9.05796 -0.009701 -0.004825 0.014517 13.04346 4.89679 5.25002 0.003122 -0.003528 -0.003782 8.77379 10.88256 6.96189 0.005032 -0.001817 -0.005566 10.24069 9.67864 2.74580 -0.000984 -0.002091 -0.000218 1.36036 9.90965 11.98593 -0.001337 -0.009057 -0.000158 1.03919 5.27098 0.48823 0.001267 0.004195 0.000095 5.22166 10.36990 2.42796 0.000826 0.001964 0.007170 5.39152 11.63022 4.56172 0.000736 -0.002998 0.004642 2.21812 9.23014 6.21651 -0.004266 -0.002200 0.005675 2.06053 7.95821 4.08598 -0.005263 -0.002007 -0.004009 6.50605 11.57766 6.73229 0.000578 0.003856 0.004055 7.52391 0.09118 7.76137 0.009362 0.000915 0.001024 3.61087 1.72088 8.54958 -0.003632 0.010552 0.004746 2.58631 13.15283 7.52788 -0.000057 -0.000129 0.001982 5.39004 6.20263 9.72098 0.013776 -0.008690 0.000930 8.92450 3.29650 11.92857 -0.011410 0.007760 0.000172 10.27486 7.69618 0.78122 -0.002334 0.001497 0.002573 12.01641 9.43365 0.87976 -0.005133 0.002835 -0.005260 10.17980 11.48615 11.11011 0.007504 -0.002504 -0.005170 8.44593 9.73750 10.97589 -0.000307 -0.000184 -0.008713 1.24754 11.84255 0.14780 0.008550 0.003035 -0.000787 1.80538 12.53559 2.46912 0.000735 -0.001692 -0.003030 11.06956 13.07109 3.28203 -0.000963 0.004765 0.001876 10.51454 12.28013 1.00911 0.002089 0.004317 -0.005327 1.47926 1.82983 7.65105 0.004324 -0.003007 -0.003473 10.91441 12.23272 7.74639 -0.004792 -0.005748 -0.002445 9.80288 1.10934 11.98127 -0.000571 0.001336 -0.005978 9.15205 1.89270 0.68187 0.000087 -0.000381 -0.004275 13.27341 2.67634 1.62585 0.004658 -0.001633 -0.002196 0.47984 1.85100 12.93713 0.013959 -0.003102 -0.006080 8.93935 4.07751 1.17761 -0.003032 0.000011 0.001028 7.04036 5.25745 2.24945 -0.017229 0.004690 -0.008525 8.51962 4.13249 6.12694 -0.005322 0.001861 0.013877 10.40764 2.90214 5.04609 0.008736 -0.006022 0.010050 7.25855 9.10244 7.24814 -0.001873 0.000366 -0.001553 3.14516 6.14780 7.19390 0.004765 -0.000620 -0.002546 1.11508 10.13608 9.32498 -0.001131 -0.002864 -0.001925 13.42498 12.13232 9.97228 0.002796 -0.003031 0.002681 3.58848 0.31792 11.57840 0.000024 -0.002027 0.002905 4.75436 11.66986 11.06861 -0.000337 -0.003071 -0.001640 13.24657 3.36814 11.25923 -0.003071 0.006984 0.007179 11.51676 3.43230 9.47135 -0.001647 0.003425 0.005137 1.17617 5.00549 6.95527 -0.000283 -0.009688 0.011901 2.91825 4.39012 8.60100 0.013244 -0.003511 -0.002842 11.81718 7.27656 3.75290 -0.008047 0.006990 0.012499 9.73709 8.43473 8.25194 0.006491 -0.005884 -0.002976 7.80146 10.64046 2.47068 -0.000499 -0.011673 -0.004417 6.38331 12.53672 1.74011 0.002970 0.004266 0.000906 7.85574 1.42997 5.02214 0.000923 0.011733 0.004863 9.28434 12.99472 5.75865 0.006342 0.003819 0.012111 4.02385 2.71382 3.05303 -0.002131 0.005366 0.012894 2.83985 3.45532 0.98156 -0.013162 0.013175 0.005580 5.86706 1.53178 12.12388 0.002434 -0.003536 -0.000918 7.06832 0.85853 0.62396 0.010724 -0.009628 0.003279 11.29759 6.62048 10.40052 0.002543 -0.002809 0.004455 3.74833 2.86789 12.28187 -0.003854 -0.003880 0.010734 ----------------------------------------------------------------------------------- total drift: -0.013968 -0.043788 0.043419 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6252111126 eV energy without entropy= -1428.6741578324 energy(sigma->0) = -1428.64152669 d Force = 0.1512723E-03[ 0.508E-04, 0.252E-03] d Energy = 0.2170186E-03-0.657E-04 d Force =-0.1790096E+01[-0.179E+01,-0.179E+01] d Ewald =-0.1790097E+01 0.725E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.2677878E-03 (-0.4695954E-02) number of electron 692.0000080 magnetization augmentation part 29.5094458 magnetization free energy = -0.142862547831E+04 energy without entropy= -0.142867447171E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 2) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) :-0.8687242E-04 (-0.1088643E-03) number of electron 692.0000080 magnetization augmentation part 29.5095593 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9436 0.9436 free energy = -0.142862556518E+04 energy without entropy= -0.142867457084E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 3) --------------------------------------- eigenvalue-minimisations : 828 total energy-change (2. order) : 0.7093280E-05 (-0.3172462E-05) number of electron 692.0000080 magnetization augmentation part 29.5095593 magnetization free energy = -0.142862555809E+04 energy without entropy= -0.142867457009E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2440 3 -55.2616 4 -57.1711 5 -55.1086 6 -55.3124 7 -55.3274 8 -55.2118 9 -57.2507 10 -57.2725 11 -55.3619 12 -54.4447 13 -54.3261 14 -55.8761 15 -54.3772 16 -54.4944 17 -55.6874 18 -54.2640 19 -54.3666 20 -55.4094 21 -54.4204 22 -54.2580 23 -57.4288 24 -55.5397 25 -55.5371 26 -57.4726 27 -55.4409 28 -55.5461 29 -55.5104 30 -55.3589 31 -57.4060 32 -57.4559 33 -55.3273 34 -54.1332 35 -54.0838 36 -55.4450 37 -53.8917 38 -54.1548 39 -55.5851 40 -54.1508 41 -54.3209 42 -55.2693 43 -54.2809 44 -54.1410 45 -57.3190 46 -55.3455 47 -55.4283 48 -57.3134 49 -55.2952 50 -55.4976 51 -55.2665 52 -55.2129 53 -56.9543 54 -57.5112 55 -55.3832 56 -54.2144 57 -54.3041 58 -55.7116 59 -54.1858 60 -54.2843 61 -55.9929 62 -54.4007 63 -54.5733 64 -55.4193 65 -54.6768 66 -54.5164 67 -57.2344 68 -55.4057 69 -55.4044 70 -57.2951 71 -55.2432 72 -55.3470 73 -55.3958 74 -55.3270 75 -57.3348 76 -57.1789 77 -55.3220 78 -54.1849 79 -54.2382 80 -55.7628 81 -54.1507 82 -54.2009 83 -56.4643 84 -55.0480 85 -55.0440 86 -56.0572 87 -55.1957 88 -54.6331 89 -57.8829 90 -55.6153 91 -55.6197 92 -57.7311 93 -55.4273 94 -55.4551 95 -55.4352 96 -55.4154 97 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2.00000 179 -6.8549 2.00000 180 -6.8231 2.00000 181 -6.8156 2.00000 182 -6.7965 2.00000 183 -6.7490 2.00000 184 -6.7411 2.00000 185 -6.6913 2.00000 186 -6.6867 2.00000 187 -6.6613 2.00000 188 -6.6395 2.00000 189 -6.5912 2.00000 190 -6.5722 2.00000 191 -6.5245 2.00000 192 -6.4798 2.00000 193 -6.4619 2.00000 194 -6.4424 2.00000 195 -6.3977 2.00000 196 -6.3835 2.00000 197 -6.3791 2.00000 198 -6.3573 2.00000 199 -6.3367 2.00000 200 -6.2940 2.00000 201 -6.2697 2.00000 202 -6.2262 2.00000 203 -6.1961 2.00000 204 -6.1807 2.00000 205 -6.1459 2.00000 206 -6.1256 2.00000 207 -6.1067 2.00000 208 -6.1008 2.00000 209 -6.0518 2.00000 210 -6.0238 2.00000 211 -6.0037 2.00000 212 -5.9948 2.00000 213 -5.9516 2.00000 214 -5.9439 2.00000 215 -5.9177 2.00000 216 -5.9088 2.00000 217 -5.8913 2.00000 218 -5.8694 2.00000 219 -5.8514 2.00000 220 -5.8288 2.00000 221 -5.7989 2.00000 222 -5.7708 2.00000 223 -5.7549 2.00000 224 -5.7131 2.00000 225 -5.6895 2.00000 226 -5.6836 2.00000 227 -5.6384 2.00000 228 -5.6191 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6255580867 eV energy without entropy= -1428.6745700883 energy(sigma->0) = -1428.64189542 d Force = 0.3319083E-03[ 0.213E-03, 0.451E-03] d Energy = 0.3469742E-03-0.151E-04 d Force =-0.5399835E+00[-0.540E+00,-0.540E+00] d Ewald =-0.5399831E+00-0.422E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000347 1 .order -0.000332 -0.000451 -0.000213 (g-gl).g = 0.778E-03 g.g = 0.179E-02 gl.gl = 0.186E-02 g(Force) = 0.179E-02 g(Stress)= 0.000E+00 ortho = 0.206E-03 gamma = 0.41860 trial = 0.24028 opt step = 0.45418 (harmonic = 0.45418) maximal distance =0.00134200 next E = -1428.625638 (d E = -0.00043) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1256794E-04 (-0.3643011E-02) number of electron 692.0000081 magnetization augmentation part 29.5092019 magnetization free energy = -0.142862557775E+04 energy without entropy= -0.142867463937E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 2) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) :-0.6034059E-04 (-0.7966152E-04) number of electron 692.0000081 magnetization augmentation part 29.5093343 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0258 1.0258 free energy = -0.142862563809E+04 energy without entropy= -0.142867472112E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 3) --------------------------------------- eigenvalue-minimisations : 772 total energy-change (2. order) : 0.5470079E-05 (-0.2608690E-05) number of electron 692.0000081 magnetization augmentation part 29.5093343 magnetization free energy = -0.142862563262E+04 energy without entropy= -0.142867472332E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2447 3 -55.2622 4 -57.1713 5 -55.1091 6 -55.3130 7 -55.3280 8 -55.2121 9 -57.2508 10 -57.2720 11 -55.3607 12 -54.4436 13 -54.3252 14 -55.8756 15 -54.3763 16 -54.4934 17 -55.6873 18 -54.2642 19 -54.3668 20 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-1259.79008 -1258.74707 -1258.06048 -8.22168 0.14457 -5.25248 augment 137.11404 139.33938 140.83614 -0.37507 2.27699 0.24631 Kinetic 11613.26271 11704.01453 11658.80049 -18.05183 -81.44318 -75.82179 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.1316372 -16.5392797 -18.9714706 2.0040630 -1.6899654 4.5068147 in kB -13.1295345 -10.7866559 -12.3728923 1.3070181 -1.1021686 2.9392731 external PRESSURE = -12.0963609 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 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----------------------------------------------------------------------------------------------- 0.938E+01 0.429E+01 0.599E+02 -.258E-12 0.853E-13 -.924E-12 -.942E+01 -.436E+01 -.599E+02 0.113E-01 0.215E-01 0.301E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.61237 5.98410 11.93737 -0.009317 -0.014365 0.000982 0.30295 6.68541 12.54223 0.003533 0.002323 0.002660 0.39324 7.95858 11.96074 0.005872 -0.000587 0.002654 12.78771 8.07135 10.92545 -0.007200 0.012258 -0.013373 1.31561 8.90302 12.39737 0.002898 -0.000697 0.003812 2.12272 8.49056 13.45170 -0.002817 0.003796 0.004563 2.04370 7.20963 0.47901 -0.003164 -0.000580 0.004634 1.13786 6.25557 0.03025 0.006681 0.003553 0.008402 2.88558 7.18331 1.70287 -0.005648 0.012649 -0.002147 3.01170 9.32371 0.75916 0.002349 0.008000 0.006637 3.64972 9.08078 3.13112 -0.001387 0.004422 0.008758 4.58796 10.10168 3.27059 -0.003541 0.000568 0.000455 4.67978 10.81270 4.46857 -0.009710 -0.003785 0.011593 3.82794 10.48089 5.52060 0.002827 0.004235 -0.021413 2.89414 9.44528 5.38875 0.000587 0.006573 0.007914 2.80511 8.74621 4.19919 -0.003717 -0.001370 -0.006401 4.47383 12.27860 7.04718 -0.000114 -0.004599 -0.002828 5.86175 12.38091 7.08320 0.006105 0.005246 0.003705 6.44097 0.03525 7.66813 0.004430 0.004910 0.003281 5.62890 1.03884 8.19880 -0.001777 -0.001047 0.001391 4.23646 0.94347 8.11810 0.004131 0.007389 0.005519 3.66414 13.29640 7.53865 -0.002712 0.002473 0.001729 7.17262 2.05885 9.90917 0.001036 -0.000549 0.003073 7.29499 3.43068 10.47518 -0.003433 0.003541 0.005040 6.34422 4.24754 9.85492 0.000400 -0.006946 -0.001009 5.66151 3.44975 8.81341 0.014314 0.005008 0.011564 6.14571 5.58118 10.19949 0.008022 0.005760 0.000939 7.01729 6.06398 11.16798 0.000845 0.002854 -0.003269 7.98855 5.25479 11.76289 0.004580 0.003233 0.003380 8.15163 3.90741 11.46143 -0.000343 -0.002426 -0.000459 8.84406 6.10780 12.61556 -0.002558 -0.004481 -0.003664 7.21631 7.45866 11.64658 0.003990 -0.011011 -0.005263 9.27414 8.56465 12.60958 0.002187 0.001445 0.000439 10.26271 8.50616 0.06039 0.005909 0.010069 -0.000098 11.25260 9.47907 0.10559 -0.009596 -0.003170 -0.004700 11.23536 10.53414 12.73484 0.002778 -0.002275 -0.001368 10.21529 10.63666 11.78951 -0.006313 -0.005942 -0.002242 9.23686 9.65028 11.71995 0.007931 0.005200 -0.001609 12.58166 11.97421 0.46214 0.009025 0.001112 -0.000219 0.44935 12.10437 0.84196 0.001119 0.001180 0.008145 0.76442 12.50282 2.14682 -0.007023 -0.000947 0.000465 13.20178 12.80401 3.03555 0.008950 -0.002625 -0.001578 11.86917 12.77950 2.60167 -0.002733 0.001011 0.007714 11.55361 12.35073 1.32855 -0.004883 0.000311 -0.005896 12.54510 12.32556 5.32957 0.000430 -0.000520 -0.008987 12.60352 13.03794 6.61055 -0.000254 0.000912 0.002146 0.19082 0.48274 6.54599 0.001924 0.000023 -0.000097 0.67309 0.53342 5.12089 -0.003756 -0.003463 0.002364 0.61326 1.17026 7.68101 -0.009144 -0.004176 0.006320 13.31428 0.96662 8.83047 0.008259 -0.000903 -0.002996 12.14869 0.20586 8.80561 -0.002618 -0.000425 0.001149 11.77975 12.89731 7.71551 -0.001931 0.001933 0.000520 11.45512 0.30935 10.10116 -0.004041 0.002431 0.005114 0.04599 1.49138 10.24547 0.004221 0.004037 0.000735 11.91883 1.47243 12.26151 -0.007756 -0.007045 -0.013734 10.56832 1.48392 12.65760 -0.004049 0.005686 0.007610 10.20042 1.93096 0.38777 -0.009477 0.004296 -0.001450 11.16996 2.39675 1.27697 0.005969 0.006000 0.006248 12.51637 2.35958 0.90637 -0.012491 0.001537 -0.006299 12.89158 1.88984 13.18871 0.013033 0.005482 0.012181 9.77676 3.38912 3.04612 -0.001017 0.004288 -0.013850 8.82037 4.03704 2.25661 -0.000985 -0.000924 0.009797 7.76129 4.71828 2.86453 -0.006554 0.002000 -0.024850 7.64455 4.75509 4.25245 -0.008559 0.003031 0.011615 8.59701 4.09029 5.03812 -0.005231 0.003142 -0.006178 9.65094 3.40781 4.44344 0.004271 -0.000550 0.013130 5.41164 5.37275 5.43178 -0.022911 -0.018322 -0.004816 5.13372 6.51334 6.38085 -0.005399 -0.008610 -0.000068 6.24205 7.36847 6.37189 0.001870 0.008538 0.007208 7.18673 6.88162 5.34303 -0.004341 0.005624 0.000097 6.38579 8.44956 7.23900 -0.002124 -0.005756 -0.005884 5.31645 8.65566 8.09902 -0.002695 0.000207 -0.004372 4.16367 7.86853 8.06023 -0.004779 -0.002514 -0.006304 4.04013 6.76552 7.21129 0.001599 -0.001862 -0.002809 3.16252 8.48948 8.97579 -0.002210 0.003933 -0.001989 5.11693 9.75590 9.07304 0.009965 0.012918 0.001593 3.05516 10.78032 10.05197 -0.003013 -0.000731 -0.003185 1.69097 10.93597 9.78215 -0.003403 -0.001809 -0.002134 1.02312 12.10612 10.13504 0.002268 -0.003317 0.001635 1.72779 13.18485 10.67725 -0.008132 -0.000115 -0.002767 3.05774 12.98651 11.06346 -0.002363 -0.007195 -0.003932 3.71402 11.78896 10.77729 -0.003425 -0.002641 -0.003446 1.50512 3.63518 10.08584 -0.036838 -0.018410 -0.046103 0.10091 3.06700 10.24783 0.004806 -0.007544 0.004675 12.57338 3.59747 9.26352 -0.005348 -0.010946 0.014311 12.96894 4.30833 8.18193 0.000945 0.010050 -0.009040 0.90682 4.52748 7.89750 -0.009825 -0.007555 0.006356 1.86572 4.17797 8.78501 0.017879 0.009693 -0.021139 11.08570 5.88080 7.97442 -0.016964 -0.009584 0.041622 10.87362 7.00257 7.05431 0.000560 -0.009624 0.002446 11.51383 6.71140 5.84064 0.004395 -0.003427 0.000961 12.29916 5.46559 6.02934 0.011818 -0.011776 -0.002848 11.38666 7.53223 4.72239 -0.002387 -0.001749 0.005273 10.62999 8.68039 4.93495 -0.001166 -0.002360 -0.006558 10.10837 9.01665 6.18605 0.002416 -0.002748 0.011615 10.18856 8.18530 7.29124 -0.001154 0.004059 0.002276 9.32982 10.26348 6.05818 0.010601 -0.020969 -0.003128 10.09647 9.66166 3.95362 0.001795 -0.009489 0.006802 8.61257 11.69098 4.17111 0.009706 -0.006181 0.011573 7.82344 11.57967 3.02252 0.000620 -0.014522 -0.004554 7.03478 12.65213 2.60560 -0.007099 0.003444 -0.009907 7.03767 0.36917 3.35109 -0.005398 0.005690 -0.005361 7.87061 0.49318 4.46863 0.004716 0.011013 0.009878 8.65888 12.90197 4.87388 -0.005120 -0.001030 -0.002823 5.59015 1.72930 1.95228 -0.002586 0.000972 0.006102 4.40484 2.46204 2.06286 0.014573 -0.008089 0.013202 3.75712 2.87042 0.90044 -0.024050 0.014861 -0.004279 4.27187 2.54521 13.17988 -0.002585 0.001289 0.003047 5.45451 1.81109 13.09391 -0.004190 -0.003380 -0.022891 6.13282 1.41000 0.70577 0.014834 -0.016024 0.007376 12.07603 6.87484 11.01759 0.008266 -0.002141 0.010056 3.38518 8.50237 1.85887 -0.008148 -0.010405 -0.016274 6.18658 2.14721 8.89201 0.000732 -0.000683 -0.002046 8.41422 7.44638 12.40635 -0.001788 -0.002651 -0.000568 13.37930 13.01923 4.43422 0.001566 -0.000391 -0.002276 12.27864 1.05538 10.94487 -0.003046 -0.001961 -0.006971 6.72307 5.62798 4.92342 -0.002547 -0.001583 -0.008134 3.76125 9.65905 9.51190 -0.004757 -0.000653 -0.004197 12.04918 5.04070 7.37932 -0.008177 0.005254 0.000630 9.30413 10.57242 4.69468 -0.008933 0.015014 -0.009870 3.79490 11.10474 6.74234 -0.005954 0.005218 0.014770 12.18903 4.86059 12.17936 0.011454 0.015962 0.001859 12.54459 8.97677 10.13979 0.005011 -0.009368 0.008025 3.07892 6.25611 2.47406 0.001413 -0.006134 0.007109 3.32007 10.49671 0.61768 -0.003467 -0.016299 -0.004870 12.26263 11.48011 12.74245 0.008971 0.000845 -0.010547 7.74642 1.04179 10.25860 -0.003867 0.002666 0.007163 4.81478 3.82704 8.01500 -0.007805 0.006067 -0.011832 9.75909 5.74426 13.33701 0.003864 0.006143 0.002142 6.51035 8.43139 11.42674 0.008467 0.007506 -0.007612 10.92136 2.77564 2.58848 0.006494 -0.003592 0.009139 11.93018 11.29529 5.08832 -0.000263 -0.001299 -0.001424 1.50736 1.26334 4.61807 0.008910 0.004738 0.004077 10.34746 13.31211 10.35177 -0.002126 0.003130 0.000368 2.27811 3.69710 11.04745 0.034184 -0.001833 0.035629 1.22897 1.00385 10.88402 0.001024 -0.002541 -0.000828 4.71264 4.42404 5.14111 0.016253 0.021531 0.005370 8.17926 7.44452 4.90180 -0.001271 -0.004648 0.003133 2.02666 8.08493 9.19516 -0.002543 -0.005376 -0.001367 5.92691 10.60011 9.40914 -0.010596 -0.011662 -0.008169 6.21493 1.44351 3.15334 0.001598 0.016962 -0.000844 10.53905 5.68024 9.05846 0.015448 0.006469 -0.036094 13.04317 4.89655 5.24978 -0.011255 0.004602 0.011527 8.77377 10.88247 6.96204 -0.003805 0.007470 0.004333 10.24033 9.67846 2.74608 -0.001732 -0.001862 -0.003643 1.36047 9.90941 11.98608 -0.000865 -0.006051 -0.001139 1.03901 5.27128 0.48881 0.001733 0.000665 0.002578 5.22197 10.37018 2.42842 0.003488 0.001934 0.000396 5.39148 11.63055 4.56174 0.010941 0.006850 0.004079 2.21772 9.23096 6.21678 0.001271 -0.001621 -0.002088 2.06036 7.95905 4.08626 -0.006870 -0.003748 -0.004360 6.50627 11.57790 6.73254 0.000092 0.003990 0.004300 7.52423 0.09147 7.76138 0.006410 0.001090 0.001187 3.61086 1.72126 8.54975 0.000897 0.004682 0.001517 2.58653 13.15302 7.52797 0.006270 0.000373 0.002081 5.39091 6.20269 9.72027 0.003784 0.000799 -0.005428 8.92401 3.29670 11.92926 -0.004923 0.004595 0.004250 10.27440 7.69648 0.78171 -0.002353 -0.002570 0.006239 12.01612 9.43389 0.88046 0.002179 0.002327 0.001918 10.18114 11.48612 11.11022 0.006988 -0.000911 -0.006838 8.44695 9.73755 10.97520 -0.001795 -0.000361 -0.009938 1.24779 11.84231 0.14817 0.009739 0.001895 -0.003687 1.80544 12.53528 2.46914 0.007698 -0.000583 0.001555 11.06943 13.07149 3.28203 0.005763 0.001390 -0.005187 10.51466 12.28032 1.00921 0.006235 0.004632 -0.003799 1.47944 1.82960 7.65131 0.002163 -0.004523 -0.003591 10.91395 12.23293 7.74604 0.006538 0.003239 -0.000840 9.80252 1.10952 11.98087 -0.001449 0.001856 -0.006314 9.15166 1.89312 0.68112 -0.002115 0.000377 -0.001766 13.27303 2.67675 1.62572 0.004519 -0.002023 -0.002173 0.47979 1.85068 12.93748 0.001349 -0.003191 -0.006060 8.93881 4.07751 1.17701 -0.003966 0.000365 0.002599 7.03960 5.25733 2.24910 -0.009212 -0.001154 -0.001421 8.51961 4.13253 6.12677 -0.004104 0.001093 0.005910 10.40777 2.90226 5.04521 -0.001267 0.000818 0.001547 7.25817 9.10247 7.24782 0.001758 0.002089 -0.001836 3.14532 6.14734 7.19340 -0.000914 -0.004660 -0.002560 1.11473 10.13595 9.32445 0.000783 -0.001066 -0.000313 13.42478 12.13212 9.97202 -0.000317 -0.004041 0.002370 3.58825 0.31771 11.57797 -0.002140 -0.005890 0.001092 4.75408 11.66975 11.06809 0.002745 -0.004198 -0.001294 13.24721 3.36833 11.25957 -0.000892 0.001491 -0.005522 11.51697 3.43240 9.47203 0.005110 0.007662 -0.000248 1.17593 5.00545 6.95525 0.004285 -0.003898 -0.002562 2.91861 4.38937 8.60022 -0.009991 -0.007479 -0.001210 11.81674 7.27679 3.75311 -0.005158 0.005013 0.006798 9.73747 8.43473 8.25237 0.008287 -0.007314 -0.005459 7.80154 10.64044 2.47053 -0.002002 -0.001911 -0.000384 6.38351 12.53705 1.74026 0.005162 0.004350 0.003772 7.85604 1.42981 5.02234 -0.001729 0.002050 -0.004601 9.28475 12.99442 5.75887 0.001733 0.005699 0.007516 4.02426 2.71437 3.05376 0.002549 0.002550 -0.000866 2.83981 3.45567 0.98221 -0.000701 0.004821 0.003737 5.86649 1.53125 12.12366 -0.003406 0.000161 0.011919 7.06820 0.85819 0.62362 0.001624 -0.004321 0.001149 11.29761 6.62005 10.40082 0.000130 -0.002628 0.000971 3.74768 2.86769 12.28220 -0.006243 -0.001729 0.004126 ----------------------------------------------------------------------------------- total drift: -0.025145 -0.047090 0.028810 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6256326185 eV energy without entropy= -1428.6747233205 energy(sigma->0) = -1428.64199619 d Force = 0.7908121E-04[-0.310E-04, 0.189E-03] d Energy = 0.7453173E-04 0.455E-05 d Force =-0.4813186E+00[-0.482E+00,-0.481E+00] d Ewald =-0.4813188E+00 0.254E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1372720E-03 (-0.4113884E-02) number of electron 692.0000081 magnetization augmentation part 29.5090083 magnetization free energy = -0.142862577536E+04 energy without entropy= -0.142867487048E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 2) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) :-0.6820451E-04 (-0.8671399E-04) number of electron 692.0000081 magnetization augmentation part 29.5091794 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0011 1.0011 free energy = -0.142862584357E+04 energy without entropy= -0.142867495729E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 3) --------------------------------------- eigenvalue-minimisations : 772 total energy-change (2. order) : 0.5093301E-05 (-0.2276542E-05) number of electron 692.0000081 magnetization augmentation part 29.5091794 magnetization free energy = -0.142862583847E+04 energy without entropy= -0.142867496610E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1532 2 -55.2445 3 -55.2622 4 -57.1717 5 -55.1088 6 -55.3129 7 -55.3280 8 -55.2120 9 -57.2503 10 -57.2719 11 -55.3604 12 -54.4433 13 -54.3250 14 -55.8749 15 -54.3759 16 -54.4929 17 -55.6867 18 -54.2641 19 -54.3670 20 -55.4096 21 -54.4206 22 -54.2579 23 -57.4294 24 -55.5393 25 -55.5366 26 -57.4727 27 -55.4399 28 -55.5456 29 -55.5097 30 -55.3579 31 -57.4057 32 -57.4554 33 -55.3278 34 -54.1339 35 -54.0844 36 -55.4453 37 -53.8919 38 -54.1554 39 -55.5856 40 -54.1509 41 -54.3210 42 -55.2698 43 -54.2815 44 -54.1414 45 -57.3196 46 -55.3459 47 -55.4286 48 -57.3134 49 -55.2958 50 -55.4983 51 -55.2672 52 -55.2134 53 -56.9545 54 -57.5105 55 -55.3833 56 -54.2147 57 -54.3046 58 -55.7123 59 -54.1861 60 -54.2846 61 -55.9928 62 -54.4011 63 -54.5738 64 -55.4194 65 -54.6773 66 -54.5163 67 -57.2348 68 -55.4046 69 -55.4033 70 -57.2949 71 -55.2426 72 -55.3462 73 -55.3952 74 -55.3259 75 -57.3347 76 -57.1790 77 -55.3218 78 -54.1847 79 -54.2380 80 -55.7626 81 -54.1506 82 -54.2007 83 -56.4646 84 -55.0471 85 -55.0437 86 -56.0570 87 -55.1966 88 -54.6340 89 -57.8837 90 -55.6147 91 -55.6192 92 -57.7312 93 -55.4263 94 -55.4541 95 -55.4345 96 -55.4148 97 -57.3607 98 -57.3062 99 -55.4603 100 -54.5562 101 -54.4449 102 -55.8791 103 -54.3276 104 -54.5330 105 -55.4796 106 -53.8074 107 -53.8683 108 -53.6693 109 -53.9952 110 -54.0644 111 -70.2726 112 -70.6282 113 -70.9130 114 -70.8778 115 -70.7025 116 -70.5748 117 -70.6110 118 -70.7019 119 -71.2006 120 -70.8106 121 -77.2675 122 -75.8449 123 -75.8152 124 -75.9520 125 -76.0070 126 -76.8742 127 -76.1019 128 -76.1928 129 -76.1460 130 -76.1579 131 -77.3085 132 -76.1003 133 -75.9482 134 -75.5378 135 -75.7680 136 -77.1981 137 -75.8631 138 -76.0281 139 -76.0181 140 -75.8850 141 -77.1482 142 -76.7028 143 -76.4541 144 -76.0768 145 -75.9965 146 -37.9624 147 -38.1209 148 -37.6296 149 -37.6405 150 -37.7582 151 -37.7704 152 -37.4821 153 -37.5182 154 -37.7584 155 -37.6575 156 -38.4147 157 -38.2200 158 -37.2920 159 -37.4188 160 -36.9692 161 -37.2951 162 -37.3409 163 -37.4339 164 -37.5842 165 -37.4498 166 -38.2973 167 -38.1244 168 -37.2511 169 -37.7288 170 -37.4178 171 -37.4444 172 -37.6338 173 -37.7308 174 -38.0401 175 -37.8637 176 -38.1815 177 -38.2731 178 -37.2785 179 -37.6905 180 -37.3832 181 -37.2109 182 -37.8835 183 -38.1208 184 -38.2013 185 -37.7482 186 -38.3389 187 -38.3733 188 -37.7134 189 -37.7584 190 -37.6081 191 -37.8258 192 -36.9005 193 -37.0601 194 -37.3429 195 -37.5907 196 -39.8434 197 -36.8281 E-fermi : -0.4058 XC(G=0): -7.3469 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies 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13.37935 13.01928 4.43420 -0.002049 -0.002440 0.002512 12.27860 1.05552 10.94476 -0.009989 -0.005916 -0.004450 6.72302 5.62808 4.92330 -0.004098 -0.008202 -0.011354 3.76095 9.65895 9.51168 0.000180 -0.003027 -0.005998 12.04912 5.04055 7.37945 -0.008156 0.007379 -0.002291 9.30409 10.57226 4.69467 -0.013005 0.019250 -0.004387 3.79484 11.10485 6.74269 -0.002245 0.005801 0.009049 12.18927 4.86047 12.17959 0.008730 0.010327 0.002229 12.54468 8.97662 10.13985 0.003281 -0.003880 0.003521 3.07883 6.25622 2.47432 -0.000555 -0.004946 0.004780 3.32015 10.49656 0.61766 -0.001976 -0.008400 -0.005873 12.26298 11.48009 12.74239 0.005550 -0.001499 -0.008563 7.74618 1.04175 10.25916 -0.005847 0.004108 0.005312 4.81500 3.82717 8.01480 -0.001096 0.002977 -0.005660 9.75933 5.74442 13.33687 0.001594 0.005618 0.000439 6.51096 8.43166 11.42606 0.009886 0.003696 -0.007012 10.92130 2.77580 2.58844 0.007720 -0.004735 0.004198 11.93015 11.29525 5.08834 0.000812 0.000242 -0.002156 1.50751 1.26323 4.61830 0.008045 0.004110 0.004180 10.34730 13.31221 10.35175 -0.002376 0.002663 -0.000383 2.27858 3.69663 11.04731 0.020679 -0.001745 0.014223 1.22879 1.00371 10.88410 0.002491 -0.002652 -0.000050 4.71271 4.42402 5.14109 0.008806 0.009499 0.000830 8.17930 7.44437 4.90187 0.000243 -0.003691 0.002472 2.02655 8.08459 9.19502 -0.002015 -0.004430 -0.001200 5.92667 10.60004 9.40874 -0.007183 -0.006696 -0.005396 6.21529 1.44385 3.15368 -0.003166 0.014818 -0.015640 10.53902 5.68012 9.05838 0.007843 0.004102 -0.018948 13.04294 4.89648 5.24977 -0.005604 -0.000652 0.007692 8.77373 10.88250 6.96215 -0.000813 0.003670 -0.000557 10.24015 9.67836 2.74618 -0.001457 -0.002535 0.000418 1.36051 9.90925 11.98614 -0.000465 -0.003681 -0.001815 1.03893 5.27143 0.48911 0.002195 -0.000811 0.003830 5.22215 10.37032 2.42864 0.003968 0.001608 -0.001853 5.39156 11.63077 4.56178 0.011877 0.007364 0.003833 2.21754 9.23133 6.21689 0.003262 -0.001083 -0.003997 2.06022 7.95941 4.08635 -0.006753 -0.003940 -0.004561 6.50637 11.57805 6.73270 0.000704 0.003623 0.004164 7.52444 0.09162 7.76140 0.004425 0.001459 0.001339 3.61086 1.72149 8.54985 0.003182 0.002368 0.000308 2.58669 13.15311 7.52803 0.006810 0.000494 0.002120 5.39135 6.20272 9.71989 -0.000315 0.005118 -0.007919 8.92373 3.29683 11.92962 -0.000850 0.001878 0.006425 10.27417 7.69659 0.78199 -0.002029 -0.001390 0.005481 12.01601 9.43402 0.88080 0.003179 0.001936 0.002962 10.18183 11.48609 11.11021 0.006197 -0.001651 -0.006594 8.44742 9.73757 10.97479 0.000023 -0.000571 -0.008076 1.24799 11.84221 0.14832 0.007643 0.002314 -0.002423 1.80553 12.53513 2.46916 0.007148 -0.000128 0.002625 11.06943 13.07168 3.28198 0.006269 0.000748 -0.005865 10.51477 12.28045 1.00922 0.005167 0.004508 -0.004184 1.47954 1.82945 7.65141 -0.000919 -0.006625 -0.003227 10.91379 12.23306 7.74587 0.010055 0.006225 -0.000093 9.80233 1.10962 11.98062 -0.000978 0.002866 -0.004575 9.15146 1.89332 0.68076 -0.005002 0.000710 -0.000011 13.27289 2.67692 1.62564 0.001564 -0.003039 -0.004062 0.47977 1.85050 12.93759 -0.002627 -0.002777 -0.005192 8.93852 4.07751 1.17676 -0.004156 0.000262 0.004772 7.03916 5.25726 2.24893 -0.007065 -0.002571 -0.000961 8.51957 4.13256 6.12674 -0.003528 0.000807 -0.001006 10.40781 2.90232 5.04481 -0.004318 0.002949 -0.000638 7.25801 9.10250 7.24766 0.001866 0.001546 -0.002173 3.14539 6.14709 7.19314 -0.002937 -0.005914 -0.002475 1.11457 10.13588 9.32420 0.001060 -0.000869 -0.000002 13.42469 12.13199 9.97192 -0.001381 -0.004528 0.002217 3.58812 0.31756 11.57778 -0.003577 -0.008418 -0.000274 4.75397 11.66965 11.06783 0.002257 -0.004407 -0.001514 13.24750 3.36844 11.25967 0.000897 -0.000986 -0.009455 11.51711 3.43252 9.47235 0.004326 0.008059 -0.001349 1.17585 5.00539 6.95521 0.004746 -0.002041 -0.006735 2.91870 4.38895 8.59984 -0.012184 -0.007180 -0.002118 11.81649 7.27695 3.75326 -0.003186 0.003477 0.003016 9.73772 8.43466 8.25252 0.007255 -0.006704 -0.003465 7.80156 10.64041 2.47045 -0.002636 -0.000382 -0.000141 6.38365 12.53724 1.74037 0.003072 0.003846 0.000959 7.85616 1.42975 5.02239 -0.002577 0.000801 -0.006633 9.28496 12.99432 5.75904 -0.002389 0.005973 0.002512 4.02448 2.71465 3.05409 0.005065 0.000931 -0.005471 2.83978 3.45588 0.98254 -0.000129 0.004180 0.003085 5.86620 1.53101 12.12365 -0.003686 0.000125 0.009844 7.06816 0.85799 0.62347 0.000937 -0.004004 0.000256 11.29763 6.61982 10.40097 0.002577 -0.001207 0.002995 3.74732 2.86758 12.28240 -0.007486 -0.000464 0.000380 ----------------------------------------------------------------------------------- total drift: -0.025832 -0.047625 0.028737 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6258384717 eV energy without entropy= -1428.6749661012 energy(sigma->0) = -1428.64221435 d Force = 0.2070334E-03[ 0.147E-03, 0.267E-03] d Energy = 0.2058533E-03 0.118E-05 d Force =-0.4227373E+00[-0.423E+00,-0.423E+00] d Ewald =-0.4227375E+00 0.245E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000206 1 .order -0.000207 -0.000267 -0.000147 (g-gl).g = 0.210E-02 g.g = 0.163E-02 gl.gl = 0.179E-02 g(Force) = 0.163E-02 g(Stress)= 0.000E+00 ortho =-0.145E-03 gamma = 1.16936 trial = 0.18281 opt step = 0.40469 (harmonic = 0.40469) maximal distance =0.00153471 next E = -1428.625929 (d E = -0.00030) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.1531943E-04 (-0.6050964E-02) number of electron 692.0000082 magnetization augmentation part 29.5087841 magnetization free energy = -0.142862582825E+04 energy without entropy= -0.142867495675E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 2) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) :-0.9976049E-04 (-0.1268317E-03) number of electron 692.0000082 magnetization augmentation part 29.5089905 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9965 0.9965 free energy = -0.142862592801E+04 energy without entropy= -0.142867508261E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 3) --------------------------------------- eigenvalue-minimisations : 868 total energy-change (2. order) : 0.7287163E-05 (-0.3472321E-05) number of electron 692.0000082 magnetization augmentation part 29.5089905 magnetization free energy = -0.142862592072E+04 energy without entropy= -0.142867508845E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2442 3 -55.2619 4 -57.1721 5 -55.1083 6 -55.3126 7 -55.3278 8 -55.2116 9 -57.2497 10 -57.2715 11 -55.3602 12 -54.4431 13 -54.3251 14 -55.8744 15 -54.3756 16 -54.4925 17 -55.6862 18 -54.2641 19 -54.3672 20 -55.4097 21 -54.4207 22 -54.2576 23 -57.4301 24 -55.5394 25 -55.5366 26 -57.4728 27 -55.4397 28 -55.5457 29 -55.5098 30 -55.3577 31 -57.4057 32 -57.4552 33 -55.3280 34 -54.1342 35 -54.0847 36 -55.4454 37 -53.8920 38 -54.1557 39 -55.5859 40 -54.1510 41 -54.3211 42 -55.2702 43 -54.2819 44 -54.1417 45 -57.3201 46 -55.3461 47 -55.4289 48 -57.3136 49 -55.2962 50 -55.4987 51 -55.2676 52 -55.2137 53 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-75.9478 134 -75.5387 135 -75.7667 136 -77.1989 137 -75.8648 138 -76.0272 139 -76.0174 140 -75.8859 141 -77.1469 142 -76.7059 143 -76.4547 144 -76.0766 145 -75.9948 146 -37.9630 147 -38.1216 148 -37.6300 149 -37.6406 150 -37.7570 151 -37.7700 152 -37.4819 153 -37.5182 154 -37.7577 155 -37.6569 156 -38.4168 157 -38.2219 158 -37.2917 159 -37.4192 160 -36.9692 161 -37.2945 162 -37.3401 163 -37.4340 164 -37.5842 165 -37.4501 166 -38.2960 167 -38.1230 168 -37.2510 169 -37.7300 170 -37.4166 171 -37.4434 172 -37.6330 173 -37.7304 174 -38.0378 175 -37.8618 176 -38.1810 177 -38.2737 178 -37.2785 179 -37.6904 180 -37.3814 181 -37.2107 182 -37.8821 183 -38.1211 184 -38.2035 185 -37.7480 186 -38.3397 187 -38.3740 188 -37.7130 189 -37.7588 190 -37.6067 191 -37.8241 192 -36.8992 193 -37.0603 194 -37.3435 195 -37.5909 196 -39.8428 197 -36.8291 E-fermi : -0.4061 XC(G=0): -7.3469 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9968 2.00000 2 -22.6764 2.00000 3 -22.6641 2.00000 4 -22.6257 2.00000 5 -22.6241 2.00000 6 -22.5751 2.00000 7 -22.5672 2.00000 8 -22.5427 2.00000 9 -22.4730 2.00000 10 -22.4498 2.00000 11 -22.4053 2.00000 12 -22.4016 2.00000 13 -22.3518 2.00000 14 -22.2978 2.00000 15 -22.2260 2.00000 16 -22.1019 2.00000 17 -22.0859 2.00000 18 -21.9843 2.00000 19 -21.9368 2.00000 20 -21.8998 2.00000 21 -21.8829 2.00000 22 -21.8705 2.00000 23 -21.8004 2.00000 24 -21.7420 2.00000 25 -21.4997 2.00000 26 -20.2825 2.00000 27 -19.9524 2.00000 28 -19.8883 2.00000 29 -19.8837 2.00000 30 -19.7770 2.00000 31 -19.7355 2.00000 32 -19.7323 2.00000 33 -19.6975 2.00000 34 -19.6509 2.00000 35 -19.3816 2.00000 36 -18.1706 2.00000 37 -18.1035 2.00000 38 -17.9778 2.00000 39 -17.9323 2.00000 40 -17.7550 2.00000 41 -17.2890 2.00000 42 -17.1347 2.00000 43 -17.1183 2.00000 44 -16.9827 2.00000 45 -16.9069 2.00000 46 -16.8479 2.00000 47 -16.7671 2.00000 48 -16.6905 2.00000 49 -16.5929 2.00000 50 -16.4130 2.00000 51 -16.0266 2.00000 52 -15.9566 2.00000 53 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103 -11.0462 2.00000 104 -10.9962 2.00000 105 -10.9763 2.00000 106 -10.9004 2.00000 107 -10.8365 2.00000 108 -10.6947 2.00000 109 -10.6541 2.00000 110 -10.5730 2.00000 111 -10.5509 2.00000 112 -10.5316 2.00000 113 -10.4223 2.00000 114 -10.3798 2.00000 115 -10.3369 2.00000 116 -10.2733 2.00000 117 -10.2684 2.00000 118 -10.2062 2.00000 119 -10.1876 2.00000 120 -10.1075 2.00000 121 -10.0584 2.00000 122 -10.0069 2.00000 123 -9.9214 2.00000 124 -9.8029 2.00000 125 -9.7126 2.00000 126 -9.5753 2.00000 127 -9.4757 2.00000 128 -9.4201 2.00000 129 -9.3298 2.00000 130 -9.2194 2.00000 131 -9.1762 2.00000 132 -9.1187 2.00000 133 -9.0985 2.00000 134 -9.0454 2.00000 135 -8.9508 2.00000 136 -8.8648 2.00000 137 -8.8198 2.00000 138 -8.8017 2.00000 139 -8.7896 2.00000 140 -8.7097 2.00000 141 -8.6984 2.00000 142 -8.4665 2.00000 143 -8.4023 2.00000 144 -8.3538 2.00000 145 -8.2861 2.00000 146 -8.1460 2.00000 147 -8.1078 2.00000 148 -8.0781 2.00000 149 -8.0167 2.00000 150 -7.9027 2.00000 151 -7.8663 2.00000 152 -7.8460 2.00000 153 -7.7993 2.00000 154 -7.7840 2.00000 155 -7.7121 2.00000 156 -7.6703 2.00000 157 -7.6264 2.00000 158 -7.5753 2.00000 159 -7.5308 2.00000 160 -7.4247 2.00000 161 -7.3934 2.00000 162 -7.3468 2.00000 163 -7.3009 2.00000 164 -7.2178 2.00000 165 -7.1949 2.00000 166 -7.1589 2.00000 167 -7.1422 2.00000 168 -7.1242 2.00000 169 -7.1197 2.00000 170 -7.1043 2.00000 171 -7.0553 2.00000 172 -7.0323 2.00000 173 -7.0216 2.00000 174 -7.0038 2.00000 175 -6.9635 2.00000 176 -6.9367 2.00000 177 -6.9120 2.00000 178 -6.8888 2.00000 179 -6.8551 2.00000 180 -6.8242 2.00000 181 -6.8157 2.00000 182 -6.7968 2.00000 183 -6.7493 2.00000 184 -6.7413 2.00000 185 -6.6912 2.00000 186 -6.6859 2.00000 187 -6.6613 2.00000 188 -6.6388 2.00000 189 -6.5909 2.00000 190 -6.5719 2.00000 191 -6.5241 2.00000 192 -6.4796 2.00000 193 -6.4615 2.00000 194 -6.4417 2.00000 195 -6.3977 2.00000 196 -6.3836 2.00000 197 -6.3789 2.00000 198 -6.3570 2.00000 199 -6.3364 2.00000 200 -6.2940 2.00000 201 -6.2695 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 -3811.69069 118.23211 -2884.59129 -166.15182 2273.71314 1137.73983 Hartree 6021.37931 9689.24749 6570.35102 -299.32498 1164.17105 216.46491 E(xc) -2772.64949 -2774.40171 -2771.92229 1.03883 5.80167 4.93307 Local -10843.67132-18529.90856-12370.22036 493.14378 -3366.36093 -1273.89955 n-local -1259.77109 -1258.74167 -1258.03062 -8.23571 0.14652 -5.24150 augment 137.11593 139.33757 140.83242 -0.37689 2.27753 0.24836 Kinetic 11613.32044 11703.96688 11658.69542 -18.06162 -81.41359 -75.79715 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.1525279 -16.4535072 -19.0713257 2.0315765 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0.268E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.2207976E-03 (-0.3778001E-02) number of electron 692.0000083 magnetization augmentation part 29.5087048 magnetization free energy = -0.142862614880E+04 energy without entropy= -0.142867519626E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 2) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) :-0.6148109E-04 (-0.8046914E-04) number of 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-299.10555 1164.10962 216.66162 E(xc) -2772.64646 -2774.39747 -2771.91975 1.03948 5.80051 4.93339 Local -10843.74520-18530.73162-12369.80084 492.58588 -3366.06738 -1274.30351 n-local -1259.76424 -1258.73929 -1258.03492 -8.23654 0.14476 -5.24042 augment 137.11533 139.33534 140.83337 -0.37847 2.27809 0.24781 Kinetic 11613.27092 11703.90969 11658.73178 -18.08008 -81.37273 -75.81395 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.1762266 -16.4405179 -19.1465394 2.0476980 -1.6441091 4.3993377 in kB -13.1586150 -10.7222450 -12.4870694 1.3354762 -1.0722619 2.8691783 external PRESSURE = -12.1226432 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 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0.171E+02 -.131E+02 0.200E+02 -.220E+02 0.293E+01 -.181E+01 0.485E+01 0.955E-03 -.289E-03 0.458E-03 ----------------------------------------------------------------------------------------------- 0.943E+01 0.430E+01 0.598E+02 -.126E-11 -.604E-12 -.501E-12 -.945E+01 -.436E+01 -.598E+02 -.150E-02 0.163E-01 0.216E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.61266 5.98363 11.93790 0.005722 0.010170 0.001447 0.30346 6.68528 12.54282 -0.005643 -0.000291 -0.004441 0.39380 7.95828 11.96110 -0.005523 -0.001200 -0.004930 12.78781 8.07123 10.92561 0.005078 -0.006171 0.004214 1.31594 8.90281 12.39775 -0.000527 -0.001385 0.000106 2.12266 8.49064 13.45221 -0.001010 0.003098 0.006161 2.04359 7.20987 0.47964 -0.000680 -0.000434 0.009044 1.13811 6.25578 0.03120 -0.002926 -0.001597 -0.000688 2.88496 7.18369 1.70351 0.005137 0.001190 0.010407 3.01152 9.32370 0.75960 0.001468 -0.004452 0.003031 3.64966 9.08136 3.13162 -0.001479 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-0.008054 -0.000091 -0.002397 8.84454 6.10793 12.61514 0.000447 0.000809 0.001391 7.21740 7.45888 11.64527 0.003089 0.003263 -0.002196 9.27486 8.56472 12.60921 0.001533 0.003816 0.000607 10.26280 8.50650 0.06088 -0.003810 -0.000288 -0.002689 11.25271 9.47915 0.10614 0.001115 0.004725 -0.001732 11.23629 10.53402 12.73506 -0.001222 -0.004924 -0.005546 10.21642 10.63653 11.78953 0.000639 0.000416 -0.005756 9.23801 9.65037 11.71939 0.000603 -0.000908 -0.004197 12.58198 11.97402 0.46215 0.012920 0.005991 0.003454 0.44955 12.10414 0.84237 0.008539 -0.000540 0.001669 0.76442 12.50272 2.14725 0.005522 -0.002976 -0.003799 13.20185 12.80421 3.03575 0.004897 -0.003996 -0.004751 11.86917 12.77961 2.60181 0.003224 0.000068 -0.003353 11.55380 12.35080 1.32847 0.003662 0.001133 -0.001314 12.54504 12.32547 5.32941 0.000854 0.002260 0.000437 12.60360 13.03781 6.61063 -0.000734 0.000052 0.000323 0.19114 0.48226 6.54616 -0.004888 0.000913 0.006853 0.67326 0.53309 5.12121 0.004907 0.002500 0.000012 0.61309 1.16988 7.68143 0.005643 0.000891 -0.001794 13.31427 0.96656 8.83082 0.002782 -0.006593 -0.010003 12.14845 0.20596 8.80580 0.000500 -0.001133 -0.006949 11.77964 12.89764 7.71559 -0.004157 -0.003668 -0.005630 11.45463 0.30948 10.10089 0.001183 0.008055 0.012483 0.04608 1.49132 10.24550 -0.005509 -0.002748 0.004746 11.91824 1.47228 12.26128 0.002305 0.002543 -0.003183 10.56752 1.48447 12.65733 0.005190 0.000424 -0.003134 10.19965 1.93175 0.38736 -0.000394 0.006201 0.002059 11.16932 2.39750 1.27688 0.001231 -0.001778 -0.007782 12.51548 2.36006 0.90612 0.008139 0.002801 -0.001389 12.89128 1.88986 13.18885 0.000462 -0.001394 -0.003090 9.77653 3.38944 3.04497 -0.006496 0.005705 0.018127 8.81977 4.03697 2.25600 -0.008477 0.006773 -0.007026 7.76041 4.71819 2.86359 -0.005161 0.000527 -0.001523 7.64384 4.75524 4.25200 0.002134 -0.002296 -0.007486 8.59661 4.09045 5.03741 -0.000634 0.000604 0.005456 9.65071 3.40813 4.44247 -0.000657 0.002787 0.014026 5.41146 5.37240 5.43135 -0.004748 0.011604 0.005244 5.13354 6.51299 6.38043 0.000103 -0.007858 -0.003648 6.24186 7.36832 6.37155 -0.001423 -0.001833 -0.000307 7.18651 6.88147 5.34283 -0.001791 0.005316 0.000269 6.38553 8.44928 7.23830 -0.002775 0.004737 0.003599 5.31599 8.65529 8.09818 -0.006544 0.003945 0.000861 4.16331 7.86796 8.05941 -0.005874 0.008039 0.001949 4.03997 6.76490 7.21063 -0.000788 -0.000737 -0.001349 3.16200 8.48904 8.97520 -0.002607 -0.002846 -0.006060 5.11634 9.75579 9.07225 -0.003425 -0.006593 -0.009587 3.05460 10.77983 10.05134 -0.003985 -0.000980 -0.002937 1.69049 10.93557 9.78166 -0.004803 -0.000536 -0.001095 1.02270 12.10560 10.13495 -0.004283 -0.000310 -0.000999 1.72695 13.18453 10.67714 0.006322 -0.009872 -0.001408 3.05706 12.98581 11.06295 0.002183 0.000152 -0.000127 3.71353 11.78836 10.77657 -0.001632 0.003523 0.001208 1.50568 3.63392 10.08447 0.005217 -0.012453 0.012845 0.10136 3.06609 10.24790 0.006965 0.021056 -0.000454 12.57361 3.59757 9.26390 0.007013 -0.009275 0.005574 12.96904 4.30848 8.18181 -0.011761 -0.008206 0.013362 0.90642 4.52700 7.89691 0.005260 -0.002695 0.002165 1.86599 4.17722 8.78355 0.005077 -0.004087 0.003606 11.08550 5.88053 7.97517 0.004167 0.000860 -0.016330 10.87362 7.00217 7.05458 0.001222 -0.003314 0.006936 11.51385 6.71121 5.84094 0.002921 -0.008937 0.006782 12.29907 5.46502 6.02976 -0.005388 0.007309 -0.001520 11.38626 7.53220 4.72284 -0.000398 -0.004103 0.006780 10.62968 8.68023 4.93531 -0.001476 -0.001788 0.003123 10.10847 9.01645 6.18671 0.000184 0.001415 -0.000525 10.18897 8.18520 7.29174 0.000705 -0.004462 -0.000576 9.32972 10.26290 6.05852 -0.000658 0.002414 0.002191 10.09614 9.66136 3.95408 -0.001499 -0.005881 -0.005099 8.61231 11.69073 4.17132 0.004871 -0.002046 0.004813 7.82318 11.57947 3.02241 0.004138 -0.003195 0.006365 7.03474 12.65242 2.60563 0.001460 -0.003106 -0.002073 7.03766 0.36936 3.35103 0.001891 0.013126 0.009865 7.87064 0.49315 4.46864 0.011183 0.003067 0.013749 8.65883 12.90191 4.87412 0.001896 -0.004930 0.004213 5.59053 1.72925 1.95242 0.000387 0.005008 0.007048 4.40545 2.46225 2.06351 -0.004829 0.002668 -0.005375 3.75668 2.87074 0.90083 0.001979 0.001658 0.012224 4.27128 2.54527 13.18004 -0.007424 -0.000531 0.013452 5.45363 1.81067 13.09344 0.005233 -0.006814 0.012367 6.13279 1.40937 0.70545 -0.005685 -0.003879 0.005439 12.07624 6.87452 11.01816 0.000563 -0.006005 0.003673 3.38491 8.50243 1.85924 -0.003693 -0.000945 -0.001914 6.18660 2.14727 8.89241 0.008860 0.005318 0.006962 8.41489 7.44644 12.40568 0.001224 0.001516 -0.000189 13.37938 13.01933 4.43423 -0.002353 -0.003176 0.003699 12.27831 1.05568 10.94451 -0.012209 -0.006305 0.002762 6.72285 5.62810 4.92290 -0.010362 -0.004912 -0.007184 3.76041 9.65869 9.51115 0.005458 -0.003530 -0.006536 12.04892 5.04033 7.37965 -0.003942 0.005570 -0.003459 9.30381 10.57221 4.69467 -0.004369 0.003824 0.010934 3.79474 11.10514 6.74343 0.003682 0.001529 -0.008965 12.18980 4.86027 12.18007 0.003851 0.000777 0.002532 12.54488 8.97637 10.13995 0.000688 0.000171 -0.000490 3.07863 6.25641 2.47485 -0.003308 0.002644 -0.000746 3.32032 10.49628 0.61754 0.001015 0.002148 -0.004493 12.26372 11.48001 12.74218 0.001969 -0.004291 -0.002286 7.74560 1.04172 10.26032 -0.006000 0.002386 0.004875 4.81553 3.82742 8.01443 0.009633 -0.000815 0.005072 9.75981 5.74478 13.33658 -0.000515 0.003272 -0.001284 6.51234 8.43220 11.42463 0.009565 0.000218 -0.007192 10.92127 2.77607 2.58837 0.004215 -0.002955 -0.001341 11.93010 11.29519 5.08837 0.000936 0.000294 -0.004165 1.50789 1.26304 4.61880 0.005101 0.001491 0.003981 10.34694 13.31243 10.35168 -0.002528 0.002436 -0.000556 2.27956 3.69568 11.04687 -0.010808 -0.004095 -0.028470 1.22847 1.00339 10.88429 0.002665 -0.002882 0.001597 4.71285 4.42391 5.14100 -0.002878 -0.005613 -0.004092 8.17939 7.44403 4.90204 0.002069 -0.001253 0.001671 2.02631 8.08386 9.19472 0.000099 -0.001916 -0.001219 5.92616 10.59990 9.40792 -0.000939 0.001228 -0.001148 6.21591 1.44468 3.15400 -0.002550 0.007109 -0.026336 10.53894 5.67988 9.05827 -0.006375 -0.000985 0.013368 13.04248 4.89625 5.24977 0.000075 -0.006361 0.005473 8.77368 10.88253 6.96228 0.004055 -0.004017 -0.006467 10.23976 9.67813 2.74643 0.000903 -0.004418 -0.002181 1.36060 9.90890 11.98624 0.000333 0.000730 -0.003029 1.03882 5.27169 0.48976 0.002975 -0.003553 0.005949 5.22256 10.37063 2.42904 0.001888 0.000285 -0.001199 5.39186 11.63129 4.56190 0.006277 0.000676 0.003618 2.21724 9.23209 6.21704 0.005070 0.000046 -0.004098 2.05987 7.96011 4.08648 -0.005707 -0.003266 -0.004047 6.50660 11.57838 6.73306 0.002489 0.002332 0.003570 7.52489 0.09194 7.76145 0.001347 0.002255 0.001857 3.61093 1.72193 8.55003 0.005004 0.001240 0.000027 2.58709 13.15330 7.52818 0.003254 0.000431 0.002139 5.39220 6.20290 9.71898 -0.002001 0.008201 -0.008798 8.92321 3.29709 11.93045 0.003658 -0.001760 0.008175 10.27367 7.69683 0.78262 -0.001252 0.004823 0.000548 12.01583 9.43431 0.88155 0.000504 0.001314 0.000364 10.18330 11.48602 11.11012 0.004079 -0.003331 -0.006128 8.44839 9.73760 10.97390 0.005446 -0.001289 -0.002472 1.24846 11.84204 0.14860 0.000894 0.004152 0.003390 1.80580 12.53483 2.46925 -0.000572 0.000286 0.001951 11.06948 13.07209 3.28181 0.002741 0.001310 -0.002444 10.51503 12.28075 1.00920 -0.000617 0.003505 -0.006766 1.47970 1.82904 7.65157 -0.004626 -0.008823 -0.002201 10.91363 12.23344 7.74553 0.007760 0.004842 0.001030 9.80195 1.10986 11.98010 0.001173 0.005383 0.000343 9.15096 1.89374 0.68004 -0.008978 0.001531 0.003137 13.27259 2.67723 1.62541 -0.003016 -0.004182 -0.005917 0.47966 1.85012 12.93777 -0.004302 -0.001797 -0.003817 8.93788 4.07751 1.17631 -0.003729 -0.000078 0.003959 7.03822 5.25707 2.24857 -0.006317 -0.002821 -0.003358 8.51945 4.13262 6.12658 -0.003165 0.000650 -0.010708 10.40782 2.90250 5.04396 -0.003985 0.002876 0.001162 7.25770 9.10257 7.24729 0.000962 -0.000009 -0.002595 3.14546 6.14648 7.19258 -0.004262 -0.006204 -0.002011 1.11427 10.13572 9.32369 0.000077 -0.001694 -0.000230 13.42446 12.13167 9.97174 -0.003369 -0.004908 0.002022 3.58780 0.31713 11.57736 -0.004406 -0.010050 -0.001016 4.75376 11.66941 11.06729 -0.001234 -0.004280 -0.002523 13.24812 3.36861 11.25973 0.003429 -0.003556 -0.011532 11.51744 3.43286 9.47296 -0.000666 0.006747 -0.000581 1.17575 5.00527 6.95502 0.002516 -0.001834 -0.007521 2.91870 4.38803 8.59903 -0.000852 -0.003493 -0.006563 11.81597 7.27727 3.75356 -0.000769 0.000889 -0.000931 9.73830 8.43446 8.25282 0.004251 -0.004740 0.001792 7.80157 10.64037 2.47030 -0.003209 -0.002659 -0.001518 6.38395 12.53767 1.74055 -0.005410 0.001641 -0.010514 7.85637 1.42962 5.02240 -0.002460 0.005912 -0.003753 9.28530 12.99420 5.75935 -0.009546 0.005211 -0.006690 4.02500 2.71521 3.05465 0.008408 -0.001235 -0.010374 2.83973 3.45634 0.98325 -0.002044 0.004797 0.002414 5.86555 1.53051 12.12373 -0.001588 -0.001939 -0.001486 7.06808 0.85754 0.62315 0.002225 -0.004965 -0.000616 11.29772 6.61937 10.40133 0.006990 0.000766 0.006893 3.74649 2.86737 12.28274 -0.007211 0.000381 -0.000714 ----------------------------------------------------------------------------------- total drift: -0.027296 -0.040276 0.031508 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6262048753 eV energy without entropy= -1428.6752472909 energy(sigma->0) = -1428.64255235 d Force = 0.2845504E-03[ 0.186E-03, 0.383E-03] d Energy = 0.2841563E-03 0.394E-06 d Force =-0.2255556E+00[-0.226E+00,-0.225E+00] d Ewald =-0.2255552E+00-0.391E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000284 1 .order -0.000285 -0.000383 -0.000186 (g-gl).g = 0.108E-02 g.g = 0.171E-02 gl.gl = 0.163E-02 g(Force) = 0.171E-02 g(Stress)= 0.000E+00 ortho =-0.404E-04 gamma = 0.65884 trial = 0.22719 opt step = 0.44320 (harmonic = 0.44320) maximal distance =0.00123599 next E = -1428.626294 (d E = -0.00037) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.2405033E-04 (-0.3406049E-02) number of electron 692.0000083 magnetization augmentation part 29.5084998 magnetization free energy = -0.142862623434E+04 energy without entropy= -0.142867515694E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 2) --------------------------------------- eigenvalue-minimisations : 1036 total energy-change (2. order) :-0.5529913E-04 (-0.7177350E-04) number of electron 692.0000083 magnetization augmentation part 29.5084311 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0245 1.0245 free energy = -0.142862628963E+04 energy without entropy= -0.142867519455E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 3) --------------------------------------- eigenvalue-minimisations : 708 total energy-change (2. order) : 0.4976071E-05 (-0.1939498E-05) number of electron 692.0000083 magnetization augmentation part 29.5084311 magnetization free energy = -0.142862628466E+04 energy without entropy= -0.142867516211E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1536 2 -55.2439 3 -55.2617 4 -57.1729 5 -55.1081 6 -55.3116 7 -55.3268 8 -55.2113 9 -57.2502 10 -57.2721 11 -55.3638 12 -54.4463 13 -54.3282 14 -55.8758 15 -54.3783 16 -54.4952 17 -55.6854 18 -54.2637 19 -54.3669 20 -55.4091 21 -54.4203 22 -54.2569 23 -57.4295 24 -55.5397 25 -55.5370 26 -57.4727 27 -55.4402 28 -55.5458 29 -55.5101 30 -55.3578 31 -57.4049 32 -57.4546 33 -55.3270 34 -54.1338 35 -54.0838 36 -55.4442 37 -53.8909 38 -54.1550 39 -55.5851 40 -54.1507 41 -54.3210 42 -55.2698 43 -54.2815 44 -54.1415 45 -57.3201 46 -55.3453 47 -55.4278 48 -57.3136 49 -55.2952 50 -55.4976 51 -55.2669 52 -55.2127 53 -56.9544 54 -57.5117 55 -55.3833 56 -54.2146 57 -54.3048 58 -55.7124 59 -54.1857 60 -54.2850 61 -55.9925 62 -54.4011 63 -54.5740 64 -55.4185 65 -54.6769 66 -54.5155 67 -57.2337 68 -55.4043 69 -55.4032 70 -57.2938 71 -55.2424 72 -55.3461 73 -55.3951 74 -55.3256 75 -57.3344 76 -57.1792 77 -55.3216 78 -54.1845 79 -54.2378 80 -55.7627 81 -54.1502 82 -54.2005 83 -56.4649 84 -55.0502 85 -55.0449 86 -56.0584 87 -55.1965 88 -54.6351 89 -57.8854 90 -55.6147 91 -55.6194 92 -57.7314 93 -55.4259 94 -55.4547 95 -55.4355 96 -55.4148 97 -57.3599 98 -57.3059 99 -55.4601 100 -54.5563 101 -54.4444 102 -55.8789 103 -54.3269 104 -54.5328 105 -55.4797 106 -53.8078 107 -53.8690 108 -53.6693 109 -53.9955 110 -54.0653 111 -70.2735 112 -70.6318 113 -70.9113 114 -70.8763 115 -70.7034 116 -70.5769 117 -70.6091 118 -70.7019 119 -71.2017 120 -70.8082 121 -77.2660 122 -75.8456 123 -75.8174 124 -75.9501 125 -76.0074 126 -76.8729 127 -76.1028 128 -76.1922 129 -76.1450 130 -76.1570 131 -77.3108 132 -76.1009 133 -75.9481 134 -75.5372 135 -75.7639 136 -77.1999 137 -75.8630 138 -76.0275 139 -76.0172 140 -75.8864 141 -77.1490 142 -76.7076 143 -76.4542 144 -76.0750 145 -75.9968 146 -37.9633 147 -38.1218 148 -37.6293 149 -37.6367 150 -37.7600 151 -37.7713 152 -37.4817 153 -37.5183 154 -37.7593 155 -37.6585 156 -38.4141 157 -38.2213 158 -37.2881 159 -37.4151 160 -36.9682 161 -37.2917 162 -37.3368 163 -37.4299 164 -37.5878 165 -37.4527 166 -38.2960 167 -38.1275 168 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----------------------------------------------------------------------------------- total drift: -0.028990 -0.037761 0.032535 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6262846581 eV energy without entropy= -1428.6751621071 energy(sigma->0) = -1428.64257714 d Force = 0.8421555E-04[-0.888E-05, 0.177E-03] d Energy = 0.7978287E-04 0.443E-05 d Force =-0.2148301E+00[-0.215E+00,-0.215E+00] d Ewald =-0.2148295E+00-0.632E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1809390E-03 (-0.5434816E-02) number of electron 692.0000084 magnetization augmentation part 29.5086813 magnetization free energy = -0.142862647057E+04 energy without entropy= -0.142867525980E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 2) --------------------------------------- eigenvalue-minimisations : 996 total energy-change (2. order) :-0.9622933E-04 (-0.1203028E-03) number of electron 692.0000084 magnetization augmentation part 29.5085949 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9598 0.9598 free energy = -0.142862656680E+04 energy without entropy= -0.142867539054E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 3) --------------------------------------- eigenvalue-minimisations : 852 total energy-change (2. order) : 0.7831892E-05 (-0.3293977E-05) number of electron 692.0000084 magnetization augmentation part 29.5085949 magnetization free energy = -0.142862655897E+04 energy without entropy= -0.142867533656E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2442 3 -55.2621 4 -57.1731 5 -55.1084 6 -55.3118 7 -55.3269 8 -55.2116 9 -57.2513 10 -57.2726 11 -55.3645 12 -54.4471 13 -54.3290 14 -55.8772 15 -54.3790 16 -54.4963 17 -55.6861 18 -54.2641 19 -54.3671 20 -55.4092 21 -54.4206 22 -54.2573 23 -57.4288 24 -55.5397 25 -55.5369 26 -57.4732 27 -55.4402 28 -55.5456 29 -55.5099 30 -55.3578 31 -57.4046 32 -57.4542 33 -55.3265 34 -54.1336 35 -54.0835 36 -55.4434 37 -53.8905 38 -54.1546 39 -55.5846 40 -54.1505 41 -54.3209 42 -55.2696 43 -54.2813 44 -54.1414 45 -57.3197 46 -55.3450 47 -55.4274 48 -57.3135 49 -55.2946 50 -55.4971 51 -55.2663 52 -55.2121 53 -56.9538 54 -57.5112 55 -55.3828 56 -54.2141 57 -54.3044 58 -55.7115 59 -54.1851 60 -54.2846 61 -55.9918 62 -54.4013 63 -54.5739 64 -55.4186 65 -54.6769 66 -54.5155 67 -57.2332 68 -55.4049 69 -55.4038 70 -57.2937 71 -55.2431 72 -55.3467 73 -55.3957 74 -55.3265 75 -57.3351 76 -57.1789 77 -55.3220 78 -54.1851 79 -54.2383 80 -55.7630 81 -54.1504 82 -54.2009 83 -56.4665 84 -55.0497 85 -55.0443 86 -56.0584 87 -55.1959 88 -54.6343 89 -57.8841 90 -55.6151 91 -55.6199 92 -57.7320 93 -55.4263 94 -55.4548 95 -55.4358 96 -55.4153 97 -57.3603 98 -57.3061 99 -55.4604 100 -54.5566 101 -54.4447 102 -55.8793 103 -54.3272 104 -54.5329 105 -55.4801 106 -53.8072 107 -53.8688 108 -53.6692 109 -53.9953 110 -54.0651 111 -70.2737 112 -70.6330 113 -70.9102 114 -70.8755 115 -70.7032 116 -70.5777 117 -70.6082 118 -70.7021 119 -71.2027 120 -70.8082 121 -77.2671 122 -75.8444 123 -75.8173 124 -75.9519 125 -76.0073 126 -76.8711 127 -76.1016 128 -76.1936 129 -76.1448 130 -76.1568 131 -77.3083 132 -76.0999 133 -75.9486 134 -75.5358 135 -75.7672 136 -77.1995 137 -75.8618 138 -76.0281 139 -76.0182 140 -75.8855 141 -77.1503 142 -76.7041 143 -76.4546 144 -76.0755 145 -75.9975 146 -37.9630 147 -38.1214 148 -37.6289 149 -37.6379 150 -37.7616 151 -37.7716 152 -37.4818 153 -37.5188 154 -37.7603 155 -37.6588 156 -38.4113 157 -38.2189 158 -37.2884 159 -37.4154 160 -36.9685 161 -37.2923 162 -37.3386 163 -37.4314 164 -37.5863 165 -37.4509 166 -38.2983 167 -38.1287 168 -37.2476 169 -37.7286 170 -37.4179 171 -37.4448 172 -37.6363 173 -37.7321 174 -38.0386 175 -37.8664 176 -38.1812 177 -38.2721 178 -37.2804 179 -37.6909 180 -37.3841 181 -37.2093 182 -37.8876 183 -38.1223 184 -38.1982 185 -37.7571 186 -38.3383 187 -38.3757 188 -37.7142 189 -37.7618 190 -37.6121 191 -37.8232 192 -36.8992 193 -37.0616 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-75.92532 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.1803444 -16.4213051 -19.1120955 2.0773507 -1.6093713 4.3968925 in kB -13.1613006 -10.7097148 -12.4646057 1.3548152 -1.0496064 2.8675836 external PRESSURE = -12.1118737 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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energy without entropy= -1428.6753365550 energy(sigma->0) = -1428.64281817 d Force = 0.2756169E-03[ 0.171E-03, 0.381E-03] d Energy = 0.2743125E-03 0.130E-05 d Force =-0.6979907E+00[-0.698E+00,-0.698E+00] d Ewald =-0.6979912E+00 0.496E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000274 1 .order -0.000276 -0.000381 -0.000171 (g-gl).g = 0.151E-02 g.g = 0.144E-02 gl.gl = 0.171E-02 g(Force) = 0.144E-02 g(Stress)= 0.000E+00 ortho =-0.411E-04 gamma = 0.88222 trial = 0.27039 opt step = 0.49035 (harmonic = 0.49035) maximal distance =0.00136314 next E = -1428.626630 (d E = -0.00035) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.5674592E-06 (-0.3568627E-02) number of electron 692.0000084 magnetization augmentation part 29.5089030 magnetization free energy = -0.142862656624E+04 energy without entropy= -0.142867530410E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 2) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) :-0.5979391E-04 (-0.7635795E-04) number of electron 692.0000084 magnetization augmentation part 29.5087803 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0321 1.0321 free energy = -0.142862662603E+04 energy without entropy= -0.142867536546E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 3) --------------------------------------- eigenvalue-minimisations : 756 total energy-change (2. order) : 0.4993235E-05 (-0.2126337E-05) number of electron 692.0000084 magnetization augmentation part 29.5087803 magnetization free energy = -0.142862662104E+04 energy without entropy= -0.142867533494E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1525 2 -55.2443 3 -55.2623 4 -57.1732 5 -55.1087 6 -55.3119 7 -55.3270 8 -55.2119 9 -57.2519 10 -57.2728 11 -55.3651 12 -54.4476 13 -54.3294 14 -55.8779 15 -54.3793 16 -54.4970 17 -55.6867 18 -54.2646 19 -54.3674 20 -55.4094 21 -54.4210 22 -54.2577 23 -57.4280 24 -55.5395 25 -55.5366 26 -57.4731 27 -55.4404 28 -55.5455 29 -55.5097 30 -55.3577 31 -57.4042 32 -57.4537 33 -55.3260 34 -54.1333 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0.00000 444 7.1315 0.00000 445 7.1404 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011 13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015 -0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004 -0.002 -0.003 0.005 -4.291 0.002 -0.008 8.401 -0.004 -0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398 0.004 0.006 8.423 -0.008 0.004 -18.616 0.013 -0.004 0.007 0.009 -0.008 8.401 -0.004 0.013 -18.583 0.011 0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574 total augmentation occupancy for first ion, spin component: 1 9.124 -4.357 -0.450 -0.034 -0.313 -0.105 -0.004 -0.070 -4.357 2.232 0.284 0.054 0.240 0.067 0.003 0.045 -0.450 0.284 1.886 -0.198 0.247 0.204 -0.039 0.035 -0.034 0.054 -0.198 1.401 0.209 -0.039 0.119 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-75.99752 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.1939831 -16.4306584 -19.0113745 2.0860455 -1.5944581 4.4383785 in kB -13.1701956 -10.7158149 -12.3989170 1.3604858 -1.0398803 2.8946401 external PRESSURE = -12.0949758 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- 12.61315 5.98371 11.93839 -0.003809 -0.014880 0.005445 0.30362 6.68517 12.54309 0.005621 0.001655 0.005490 0.39398 7.95799 11.96115 0.004099 0.003550 0.002923 12.78811 8.07087 10.92592 -0.003186 0.001040 -0.007959 1.31617 8.90258 12.39805 -0.004590 -0.001163 -0.003578 2.12258 8.49083 13.45289 -0.006140 -0.008214 0.002359 2.04347 7.21003 0.48055 -0.006771 0.000315 0.000935 1.13817 6.25587 0.03189 -0.005679 -0.001370 -0.002941 2.88472 7.18402 1.70447 -0.004506 0.002097 -0.011523 3.01146 9.32351 0.76008 0.000843 0.010665 -0.011270 3.64954 9.08176 3.13173 -0.006203 0.002755 0.011034 4.58802 10.10264 3.27130 0.001314 0.001489 -0.004570 4.67988 10.81394 4.46943 0.004689 0.006906 -0.004709 3.82763 10.48259 5.52084 0.002436 0.008371 0.012932 2.89387 9.44718 5.38943 -0.009194 -0.004145 -0.004945 2.80444 8.74778 4.19998 -0.000304 -0.001142 -0.015260 4.47440 12.27924 7.04810 0.006650 0.007662 0.005139 5.86263 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10.21730 10.63646 11.78927 0.005043 -0.001359 -0.005783 9.23891 9.65039 11.71874 0.001211 -0.001724 -0.001903 12.58282 11.97415 0.46230 -0.007966 -0.001493 -0.007360 0.45012 12.10394 0.84276 0.008076 -0.000519 -0.008177 0.76466 12.50251 2.14738 0.013725 0.000248 0.008040 13.20213 12.80418 3.03570 -0.003080 -0.004454 0.003038 11.86933 12.77969 2.60177 0.009094 0.000692 -0.006645 11.55410 12.35092 1.32837 0.011083 0.001070 -0.004801 12.54503 12.32551 5.32930 -0.002768 -0.004057 0.004785 12.60363 13.03771 6.61071 -0.003487 -0.002552 -0.003331 0.19117 0.48193 6.54661 0.001490 0.002567 -0.007493 0.67361 0.53295 5.12146 -0.001641 -0.001027 0.008949 0.61322 1.16963 7.68166 -0.000460 -0.008229 -0.007852 13.31439 0.96621 8.83064 -0.006940 -0.001642 0.013030 12.14829 0.20599 8.80563 -0.002948 0.000006 0.003418 11.77937 12.89773 7.71539 0.010246 0.008868 -0.000097 11.45430 0.30995 10.10126 -0.007807 -0.009138 -0.017841 0.04588 1.49115 10.24574 -0.003499 -0.006197 -0.005957 11.91792 1.47231 12.26095 -0.003679 0.008474 0.015184 10.56714 1.48492 12.65699 0.004578 0.003073 0.001841 10.19906 1.93263 0.38713 -0.003287 -0.003319 -0.010761 11.16889 2.39800 1.27646 0.005812 0.000255 -0.001199 12.51517 2.36056 0.90586 -0.001221 -0.006106 -0.014329 12.89107 1.88982 13.18882 -0.007873 -0.002875 -0.010184 9.77606 3.38995 3.04491 -0.002858 0.004640 -0.003298 8.81892 4.03722 2.25520 0.006583 -0.004543 0.021943 7.75947 4.71815 2.86280 -0.003766 0.000033 0.005033 7.64339 4.75525 4.25129 0.001745 -0.005102 0.000323 8.59628 4.09061 5.03711 -0.006482 0.005767 -0.009401 9.65050 3.40850 4.44236 -0.007178 0.006784 -0.001671 5.41109 5.37265 5.43125 -0.003462 -0.022371 -0.016183 5.13341 6.51236 6.37994 -0.001400 0.013785 0.010845 6.24165 7.36811 6.37128 -0.004338 0.000491 0.001770 7.18625 6.88158 5.34268 -0.000698 -0.013063 -0.007538 6.38519 8.44928 7.23793 -0.006338 -0.001242 0.000111 5.31534 8.65518 8.09755 0.000810 0.000405 -0.006231 4.16276 7.86789 8.05887 -0.003515 -0.011659 -0.013245 4.03983 6.76436 7.21006 -0.007245 0.001222 0.004643 3.16147 8.48856 8.97447 0.000254 -0.000160 -0.003233 5.11573 9.75540 9.07118 0.003996 0.012811 0.002475 3.05398 10.77940 10.05072 0.005895 0.001432 -0.000250 1.68989 10.93522 9.78124 0.000045 -0.001904 -0.000787 1.02218 12.10518 10.13482 -0.002882 -0.003791 -0.002735 1.72659 13.18384 10.67699 -0.000674 0.000370 0.000282 3.05663 12.98527 11.06255 0.001048 -0.006303 -0.002665 3.71308 11.78805 10.77607 0.001499 -0.008929 -0.003267 1.50633 3.63238 10.08399 -0.018397 0.010749 -0.049114 0.10203 3.06637 10.24793 -0.002958 -0.011980 -0.005823 12.57412 3.59722 9.26444 -0.009589 0.001719 -0.000369 12.96856 4.30820 8.18235 0.011012 -0.000617 -0.006547 0.90634 4.52650 7.89657 0.002649 0.000963 0.000202 1.86644 4.17647 8.78259 -0.022166 -0.017215 0.009942 11.08553 5.88035 7.97502 -0.019547 -0.011893 0.038079 10.87367 7.00172 7.05510 0.001393 0.008489 -0.006016 11.51398 6.71065 5.84150 -0.007563 0.012608 -0.004244 12.29875 5.46491 6.03000 0.005249 -0.006669 -0.006428 11.38593 7.53200 4.72351 0.004056 -0.007992 0.002573 10.62936 8.68002 4.93573 -0.000072 -0.003471 0.004412 10.10855 9.01636 6.18719 -0.000380 -0.002805 -0.003066 10.18933 8.18491 7.29211 0.000041 -0.002901 -0.002326 9.32962 10.26258 6.05887 0.005790 0.002508 -0.012242 10.09582 9.66085 3.95421 -0.008365 0.004922 0.003261 8.61230 11.69047 4.17168 -0.003903 0.004337 0.000633 7.82319 11.57919 3.02264 -0.005414 0.010254 -0.000068 7.03476 12.65253 2.60557 0.008544 0.011173 0.018564 7.03776 0.37009 3.35146 0.010039 -0.013036 -0.002593 7.87118 0.49326 4.46927 -0.010510 -0.001822 -0.012111 8.65888 12.90163 4.87448 -0.001466 0.000471 -0.000581 5.59081 1.72946 1.95280 -0.008299 0.006480 -0.027536 4.40571 2.46251 2.06376 0.001410 0.001132 0.002714 3.75644 2.87106 0.90169 -0.001587 0.003823 -0.001393 4.27049 2.54528 13.18079 0.005100 -0.009900 -0.002597 5.45317 1.81006 13.09368 -0.015927 0.005400 0.014174 6.13249 1.40872 0.70548 -0.000413 -0.002235 0.008678 12.07642 6.87400 11.01876 0.008608 0.011134 0.001270 3.38453 8.50243 1.85943 0.011028 0.014224 0.023094 6.18702 2.14756 8.89305 -0.003015 0.004239 -0.004172 8.41545 7.44656 12.40516 0.004253 0.006870 0.001498 13.37933 13.01926 4.43441 0.007228 0.004069 -0.005870 12.27750 1.05562 10.94437 0.015435 0.008642 0.009889 6.72221 5.62797 4.92217 -0.003069 0.015375 0.000846 3.76001 9.65825 9.51027 -0.005864 0.003870 -0.000532 12.04854 5.04030 7.37975 0.004536 -0.009306 0.011475 9.30337 10.57222 4.69517 0.014041 -0.021932 -0.000621 3.79478 11.10552 6.74384 0.004789 0.004311 -0.009321 12.19057 4.86008 12.18074 0.006498 0.008424 0.000690 12.54514 8.97606 10.14006 0.002502 -0.011814 0.008436 3.07825 6.25676 2.47542 0.001873 -0.010390 0.016368 3.32055 10.49603 0.61722 0.001990 -0.003425 0.001455 12.26463 11.47973 12.74191 0.002608 -0.001175 0.011188 7.74470 1.04178 10.26186 -0.003989 0.002746 0.006289 4.81654 3.82769 8.01420 -0.006740 0.008253 -0.009871 9.76035 5.74533 13.33620 0.004765 -0.002213 0.003861 6.51431 8.43285 11.42269 -0.000610 0.008975 -0.009651 10.92139 2.77627 2.58821 -0.015557 0.007586 0.003468 11.93008 11.29511 5.08821 0.003057 0.005474 -0.002930 1.50852 1.26287 4.61955 0.002989 -0.001090 0.001420 10.34644 13.31279 10.35159 -0.000543 0.004023 0.000527 2.28016 3.69440 11.04509 0.030323 -0.006068 0.024831 1.22821 1.00288 10.88457 -0.001780 -0.006811 0.000884 4.71289 4.42358 5.14074 -0.001248 0.006825 0.002476 8.17958 7.44358 4.90231 0.001461 0.001586 0.001505 2.02606 8.08295 9.19433 -0.003412 -0.000749 -0.000342 5.92554 10.59980 9.40693 -0.008631 -0.008331 -0.005546 6.21657 1.44589 3.15332 0.018084 -0.007419 0.008226 10.53857 5.67957 9.05872 0.012963 0.005796 -0.023599 13.04195 4.89572 5.25001 -0.001518 -0.003939 0.006225 8.77379 10.88238 6.96217 -0.007768 0.006106 0.016483 10.23937 9.67766 2.74659 0.000586 -0.005304 -0.000055 1.36072 9.90854 11.98622 0.001138 0.001298 -0.002325 1.03881 5.27185 0.49077 0.002392 -0.001648 0.004020 5.22310 10.37099 2.42946 -0.004968 -0.001985 0.007301 5.39243 11.63189 4.56219 -0.002632 -0.007912 0.004539 2.21710 9.23295 6.21705 0.000639 -0.000270 0.002633 2.05924 7.96078 4.08646 -0.001315 0.002471 0.000344 6.50697 11.57886 6.73362 0.003457 0.000468 0.002174 7.52547 0.09240 7.76160 0.000485 0.002820 0.003003 3.61122 1.72250 8.55024 0.001362 0.005025 0.002854 2.58767 13.15354 7.52845 -0.004454 0.000981 0.002141 5.39310 6.20344 9.71759 0.013451 -0.004024 0.000911 8.92277 3.29731 11.93175 -0.005425 0.003026 0.000827 10.27305 7.69732 0.78335 -0.001450 0.007976 -0.002872 12.01563 9.43469 0.88241 -0.001822 0.001719 -0.002671 10.18515 11.48579 11.10976 0.001506 -0.001152 -0.008322 8.44974 9.73758 10.97278 0.005173 -0.002190 -0.001384 1.24903 11.84203 0.14909 0.003345 0.002500 0.001529 1.80605 12.53450 2.46943 -0.001518 0.000587 0.002758 11.06965 13.07261 3.28153 0.001978 0.001005 -0.000898 10.51529 12.28126 1.00887 0.002755 0.002674 -0.007087 1.47969 1.82820 7.65166 0.007034 0.001056 -0.001989 10.91373 12.23405 7.74519 -0.008735 -0.007456 0.001538 9.80157 1.11038 11.97952 0.003212 0.006727 0.003649 9.15001 1.89428 0.67934 -0.000433 0.003416 0.003605 13.27211 2.67741 1.62489 0.004318 -0.000287 0.002723 0.47938 1.84960 12.93781 -0.001668 -0.001382 -0.003823 8.93699 4.07750 1.17595 -0.001297 -0.000217 -0.010248 7.03686 5.25675 2.24801 -0.006068 -0.002908 -0.003265 8.51919 4.13273 6.12594 -0.005862 0.002315 0.000014 10.40768 2.90282 5.04305 0.003236 -0.001551 0.010243 7.25738 9.10265 7.24676 -0.001393 -0.001036 -0.001451 3.14537 6.14553 7.19186 0.000532 -0.001518 -0.000871 1.11391 10.13547 9.32310 -0.003785 -0.004506 -0.001786 13.42406 12.13109 9.97162 -0.008066 -0.003190 0.001960 3.58725 0.31623 11.57685 0.001322 0.000006 0.004871 4.75347 11.66896 11.06656 -0.004650 -0.003443 -0.003224 13.24899 3.36865 11.25933 0.000802 0.001717 0.003115 11.51777 3.43352 9.47366 0.001144 0.003577 0.003433 1.17573 5.00505 6.95449 -0.002815 -0.005739 0.000398 2.91874 4.38683 8.59781 0.012743 -0.000430 -0.009238 11.81534 7.27768 3.75387 -0.000336 -0.001783 0.001407 9.73914 8.43404 8.25326 0.000911 -0.002749 0.006518 7.80144 10.64020 2.47006 -0.002217 0.000733 0.002504 6.38403 12.53822 1.74029 -0.003198 0.000235 -0.008189 7.85651 1.42975 5.02227 0.001826 0.014479 0.006629 9.28528 12.99428 5.75941 -0.004228 0.002784 0.000256 4.02596 2.71580 3.05486 0.005768 0.000400 -0.003830 2.83958 3.45708 0.98417 0.002033 0.001456 0.003762 5.86475 1.52984 12.12372 -0.003908 -0.001364 0.001661 7.06810 0.85681 0.62277 -0.007478 0.000425 0.001456 11.29812 6.61887 10.40204 -0.000649 -0.002994 0.000863 3.74525 2.86713 12.28314 0.000640 -0.003291 0.012317 ----------------------------------------------------------------------------------- total drift: -0.023007 -0.035924 0.035617 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6266210357 eV energy without entropy= -1428.6753349377 energy(sigma->0) = -1428.64285900 d Force = 0.6603761E-04[-0.679E-05, 0.139E-03] d Energy = 0.6206510E-04 0.397E-05 d Force =-0.5681815E+00[-0.568E+00,-0.568E+00] d Ewald =-0.5681812E+00-0.305E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1726902E-03 (-0.5671654E-02) number of electron 692.0000084 magnetization augmentation part 29.5091908 magnetization free energy = -0.142862679872E+04 energy without entropy= -0.142867559173E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 2) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) :-0.9856510E-04 (-0.1238506E-03) number of electron 692.0000085 magnetization augmentation part 29.5091089 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9431 0.9431 free energy = -0.142862689728E+04 energy without entropy= -0.142867566498E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 3) --------------------------------------- eigenvalue-minimisations : 836 total energy-change (2. order) : 0.7495619E-05 (-0.3163450E-05) number of electron 692.0000085 magnetization augmentation part 29.5091089 magnetization free energy = -0.142862688979E+04 energy without entropy= -0.142867570282E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2441 3 -55.2621 4 -57.1733 5 -55.1087 6 -55.3122 7 -55.3274 8 -55.2121 9 -57.2513 10 -57.2729 11 -55.3643 12 -54.4471 13 -54.3288 14 -55.8781 15 -54.3787 16 -54.4966 17 -55.6874 18 -54.2650 19 -54.3680 20 -55.4099 21 -54.4215 22 -54.2583 23 -57.4284 24 -55.5392 25 -55.5363 26 -57.4725 27 -55.4403 28 -55.5453 29 -55.5095 30 -55.3576 31 -57.4044 32 -57.4533 33 -55.3262 34 -54.1334 35 -54.0831 36 -55.4426 37 -53.8902 38 -54.1543 39 -55.5842 40 -54.1500 41 -54.3205 42 -55.2692 43 -54.2813 44 -54.1415 45 -57.3193 46 -55.3447 47 -55.4270 48 -57.3133 49 -55.2942 50 -55.4970 51 -55.2659 52 -55.2115 53 -56.9536 54 -57.5111 55 -55.3822 56 -54.2135 57 -54.3044 58 -55.7106 59 -54.1846 60 -54.2840 61 -55.9911 62 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-0.005226 0.001944 -0.000898 3.05650 12.98502 11.06238 0.001687 -0.008074 -0.002714 3.71295 11.78785 10.77586 0.000107 -0.009693 -0.004225 1.50645 3.63198 10.08332 -0.010219 0.008591 -0.020571 0.10223 3.06639 10.24786 -0.004447 -0.018366 -0.007975 12.57423 3.59713 9.26457 -0.013031 0.000968 0.003024 12.96846 4.30803 8.18256 0.018024 0.007150 -0.019270 0.90640 4.52635 7.89642 -0.009444 -0.001857 0.001369 1.86625 4.17596 8.78246 0.002560 -0.008434 -0.005217 11.08533 5.88016 7.97533 -0.005884 -0.005519 0.011691 10.87371 7.00168 7.05521 0.000939 0.003393 -0.000548 11.51393 6.71060 5.84168 -0.004139 0.008386 -0.006742 12.29870 5.46481 6.02998 -0.001910 -0.004368 0.006639 11.38588 7.53180 4.72378 0.000834 -0.000708 -0.001441 10.62924 8.67990 4.93596 0.003112 -0.005747 -0.002663 10.10859 9.01631 6.18727 -0.001815 -0.003682 0.003639 10.18946 8.18474 7.29221 -0.002982 0.003968 -0.001192 9.32963 10.26255 6.05885 0.003906 0.000786 0.002159 10.09558 9.66073 3.95430 -0.000750 -0.002384 -0.000262 8.61224 11.69044 4.17179 0.000339 -0.001312 0.004792 7.82313 11.57927 3.02276 -0.003134 0.001249 -0.001629 7.03492 12.65269 2.60583 -0.004364 0.008346 0.001138 7.03794 0.37021 3.35162 0.006175 -0.010783 -0.007601 7.87126 0.49325 4.46934 -0.008268 0.004826 -0.005414 8.65890 12.90153 4.87464 -0.006130 0.002301 -0.006326 5.59081 1.72963 1.95257 -0.004211 0.002148 -0.013854 4.40576 2.46264 2.06382 0.005691 -0.000451 0.003691 3.75638 2.87120 0.90205 -0.006030 0.005639 -0.010684 4.27026 2.54516 13.18104 0.001523 -0.007129 -0.000012 5.45284 1.80989 13.09408 -0.012913 0.001983 -0.008127 6.13232 1.40849 0.70559 0.005521 -0.004251 0.005106 12.07658 6.87395 11.01898 0.005465 0.006620 0.000575 3.38455 8.50264 1.85983 0.004992 0.005958 0.007775 6.18716 2.14774 8.89324 -0.003996 0.000525 -0.006564 8.41571 7.44670 12.40500 0.003359 0.006304 0.001671 13.37941 13.01927 4.43439 0.005488 0.004199 -0.001487 12.27738 1.05569 10.94446 0.014307 0.006314 0.004534 6.72190 5.62813 4.92194 0.005499 0.005184 -0.006742 3.75982 9.65815 9.50994 -0.007797 0.002959 -0.000521 12.04846 5.04019 7.37991 0.004117 -0.009850 0.011810 9.30342 10.57191 4.69541 0.003647 -0.005156 -0.012895 3.79488 11.10569 6.74379 0.004314 0.011582 0.003372 12.19092 4.86011 12.18099 0.001358 -0.003690 0.002887 12.54526 8.97581 10.14020 -0.000006 -0.002840 0.000226 3.07813 6.25680 2.47580 0.000248 -0.004437 0.010628 3.32066 10.49592 0.61713 0.003476 0.003743 -0.000468 12.26498 11.47960 12.74196 0.001489 -0.001029 0.010066 7.74433 1.04183 10.26249 -0.002725 -0.000621 0.006523 4.81684 3.82788 8.01403 0.000110 0.004077 -0.003891 9.76059 5.74549 13.33611 0.003459 -0.001107 0.003313 6.51500 8.43319 11.42188 0.003387 0.004079 -0.007802 10.92124 2.77643 2.58820 -0.015425 0.007644 0.000220 11.93010 11.29515 5.08810 0.001531 0.003793 -0.002571 1.50879 1.26280 4.61984 0.000488 -0.003097 0.003079 10.34625 13.31297 10.35156 -0.002881 0.002794 0.000057 2.28063 3.69387 11.04460 0.020740 -0.006836 0.010653 1.22811 1.00262 10.88468 -0.003008 -0.006593 -0.000077 4.71288 4.42353 5.14066 -0.009632 -0.005061 -0.001666 8.17967 7.44345 4.90243 -0.000773 -0.000273 0.001659 2.02594 8.08263 9.19418 -0.003236 -0.000103 -0.000332 5.92523 10.59968 9.40652 -0.000667 0.000314 -0.002271 6.21702 1.44622 3.15312 0.016625 -0.005805 0.010361 10.53856 5.67952 9.05868 0.002156 0.001648 -0.002098 13.04174 4.89548 5.25020 0.004658 -0.007654 -0.001947 8.77376 10.88238 6.96231 -0.003998 0.002754 0.009586 10.23926 9.67741 2.74660 -0.001922 -0.003958 0.007353 1.36078 9.90844 11.98617 0.001446 0.000087 -0.001574 1.03884 5.27187 0.49119 0.001713 0.000528 0.001975 5.22322 10.37109 2.42970 -0.004423 -0.002002 0.005682 5.39260 11.63197 4.56235 -0.000071 -0.004417 0.004776 2.21708 9.23325 6.21707 -0.002100 -0.001402 0.004557 2.05898 7.96103 4.08644 -0.000038 0.003933 0.000762 6.50715 11.57903 6.73385 0.002142 0.000969 0.002129 7.52567 0.09261 7.76169 -0.001618 0.002404 0.003051 3.61135 1.72277 8.55035 0.002392 0.003406 0.002360 2.58781 13.15364 7.52857 -0.004078 0.001574 0.002204 5.39357 6.20360 9.71710 0.013446 -0.003966 0.000828 8.92256 3.29742 11.93223 -0.006476 0.002834 -0.000141 10.27282 7.69762 0.78355 -0.001557 0.005249 -0.000758 12.01552 9.43485 0.88265 0.000377 0.001649 -0.000506 10.18582 11.48568 11.10951 0.000773 -0.000421 -0.009112 8.45029 9.73754 10.97238 0.002598 -0.002149 -0.003343 1.24924 11.84208 0.14930 0.009240 0.000068 -0.004183 1.80609 12.53439 2.46952 0.007063 0.000980 0.006088 11.06972 13.07281 3.28143 0.005875 -0.000650 -0.004538 10.51539 12.28147 1.00864 0.009481 0.002937 -0.004990 1.47975 1.82789 7.65166 0.009612 0.003047 -0.002187 10.91367 12.23417 7.74509 -0.006586 -0.005640 0.001434 9.80149 1.11066 11.97938 0.003694 0.006485 0.003218 9.14964 1.89452 0.67916 0.004303 0.003845 0.002394 13.27198 2.67746 1.62473 0.004926 -0.000286 0.002325 0.47925 1.84940 12.93777 -0.003917 -0.001574 -0.004369 8.93666 4.07750 1.17571 -0.001075 -0.000809 -0.003946 7.03629 5.25660 2.24775 -0.003375 -0.004704 -0.000566 8.51901 4.13279 6.12568 -0.006886 0.003142 0.002738 10.40768 2.90291 5.04289 0.000099 0.000733 0.009061 7.25725 9.10266 7.24655 -0.003140 -0.001862 -0.000830 3.14534 6.14517 7.19160 0.000854 -0.000679 -0.000415 1.11375 10.13532 9.32288 -0.003722 -0.004337 -0.001475 13.42381 12.13084 9.97161 -0.008132 -0.002683 0.002205 3.58706 0.31588 11.57674 0.002545 0.001938 0.005786 4.75330 11.66875 11.06626 -0.002624 -0.003636 -0.002495 13.24930 3.36867 11.25920 0.001280 0.002563 0.006119 11.51788 3.43381 9.47394 0.000593 0.002232 0.004277 1.17569 5.00490 6.95431 -0.002760 -0.005942 0.001514 2.91895 4.38642 8.59725 -0.001092 -0.004082 -0.004980 11.81512 7.27780 3.75400 0.000445 -0.003364 0.001795 9.73944 8.43384 8.25350 0.000966 -0.002812 0.004964 7.80136 10.64012 2.46999 -0.002219 0.007135 0.006154 6.38398 12.53842 1.74004 0.006979 0.002122 0.005952 7.85658 1.43002 5.02231 0.002624 0.007959 0.003847 9.28518 12.99436 5.75940 -0.000430 0.002237 0.005572 4.02639 2.71601 3.05485 0.003917 0.001522 0.001686 2.83953 3.45737 0.98453 0.004378 -0.000154 0.003876 5.86444 1.52958 12.12369 -0.008943 0.001491 0.013079 7.06803 0.85655 0.62265 -0.011751 0.002844 0.002670 11.29828 6.61868 10.40232 -0.000790 -0.002319 0.000772 3.74481 2.86701 12.28342 0.002694 -0.004500 0.013690 ----------------------------------------------------------------------------------- total drift: -0.023180 -0.034856 0.029523 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6268897886 eV energy without entropy= -1428.6757028191 energy(sigma->0) = -1428.64316080 d Force = 0.2702780E-03[ 0.175E-03, 0.366E-03] d Energy = 0.2687529E-03 0.153E-05 d Force =-0.8335227E+00[-0.834E+00,-0.833E+00] d Ewald =-0.8335229E+00 0.130E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000269 1 .order -0.000270 -0.000366 -0.000175 (g-gl).g = 0.149E-02 g.g = 0.154E-02 gl.gl = 0.144E-02 g(Force) = 0.154E-02 g(Stress)= 0.000E+00 ortho =-0.309E-04 gamma = 1.03217 trial = 0.24255 opt step = 0.46388 (harmonic = 0.46388) maximal distance =0.00131739 next E = -1428.626971 (d E = -0.00035) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.1073578E-04 (-0.4688418E-02) number of electron 692.0000084 magnetization augmentation part 29.5094779 magnetization free energy = -0.142862688655E+04 energy without entropy= -0.142867577011E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 2) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) :-0.7773366E-04 (-0.9958335E-04) number of electron 692.0000084 magnetization augmentation part 29.5094275 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9960 0.9960 free energy = -0.142862696428E+04 energy without entropy= -0.142867589043E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 3) --------------------------------------- eigenvalue-minimisations : 780 total energy-change (2. order) : 0.5991918E-05 (-0.2612485E-05) number of electron 692.0000084 magnetization augmentation part 29.5094275 magnetization free energy = -0.142862695829E+04 energy without entropy= -0.142867591167E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2437 3 -55.2618 4 -57.1732 5 -55.1086 6 -55.3123 7 -55.3275 8 -55.2120 9 -57.2508 10 -57.2726 11 -55.3626 12 -54.4458 13 -54.3273 14 -55.8773 15 -54.3772 16 -54.4954 17 -55.6877 18 -54.2652 19 -54.3685 20 -55.4101 21 -54.4219 22 -54.2586 23 -57.4288 24 -55.5392 25 -55.5362 26 -57.4723 27 -55.4403 28 -55.5455 29 -55.5096 30 -55.3577 31 -57.4051 32 -57.4535 33 -55.3270 34 -54.1340 35 -54.0838 36 -55.4434 37 -53.8909 38 -54.1549 39 -55.5850 40 -54.1503 41 -54.3207 42 -55.2698 43 -54.2819 44 -54.1422 45 -57.3195 46 -55.3450 47 -55.4273 48 -57.3133 49 -55.2945 50 -55.4976 51 -55.2663 52 -55.2117 53 -56.9543 54 -57.5111 55 -55.3825 56 -54.2138 57 -54.3051 58 -55.7110 59 -54.1850 60 -54.2841 61 -55.9910 62 -54.4019 63 -54.5743 64 -55.4191 65 -54.6771 66 -54.5161 67 -57.2330 68 -55.4037 69 -55.4030 70 -57.2932 71 -55.2426 72 -55.3458 73 -55.3954 74 -55.3260 75 -57.3345 76 -57.1782 77 -55.3217 78 -54.1852 79 -54.2386 80 -55.7627 81 -54.1501 82 -54.2008 83 -56.4646 84 -55.0493 85 -55.0427 86 -56.0572 87 -55.1970 88 -54.6344 89 -57.8833 90 -55.6133 91 -55.6187 92 -57.7315 93 -55.4253 94 -55.4531 95 -55.4345 96 -55.4141 97 -57.3602 98 -57.3071 99 -55.4617 100 -54.5580 101 -54.4462 102 -55.8801 103 -54.3283 104 -54.5335 105 -55.4800 106 -53.8065 107 -53.8689 108 -53.6694 109 -53.9955 110 -54.0653 111 -70.2732 112 -70.6309 113 -70.9118 114 -70.8776 115 -70.7019 116 -70.5770 117 -70.6071 118 -70.7005 119 -71.1987 120 -70.8118 121 -77.2688 122 -75.8453 123 -75.8179 124 -75.9518 125 -76.0088 126 -76.8702 127 -76.1017 128 -76.1923 129 -76.1451 130 -76.1554 131 -77.3040 132 -76.0996 133 -75.9486 134 -75.5365 135 -75.7655 136 -77.1976 137 -75.8633 138 -76.0274 139 -76.0181 140 -75.8860 141 -77.1489 142 -76.7049 143 -76.4558 144 -76.0744 145 -75.9979 146 -37.9620 147 -38.1200 148 -37.6281 149 -37.6398 150 -37.7629 151 -37.7703 152 -37.4819 153 -37.5187 154 -37.7605 155 -37.6601 156 -38.4093 157 -38.2168 158 -37.2906 159 -37.4173 160 -36.9699 161 -37.2945 162 -37.3444 163 -37.4373 164 -37.5828 165 -37.4468 166 -38.3020 167 -38.1273 168 -37.2471 169 -37.7260 170 -37.4190 171 -37.4436 172 -37.6346 173 -37.7309 174 -38.0419 175 -37.8657 176 -38.1804 177 -38.2717 178 -37.2810 179 -37.6922 180 -37.3868 181 -37.2106 182 -37.8908 183 -38.1217 184 -38.1985 185 -37.7479 186 -38.3380 187 -38.3740 188 -37.7102 189 -37.7513 190 -37.6093 191 -37.8283 192 -36.9022 193 -37.0598 194 -37.3365 195 -37.5873 196 -39.8457 197 -36.8206 E-fermi : -0.4050 XC(G=0): -7.3468 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9988 2.00000 2 -22.6734 2.00000 3 -22.6653 2.00000 4 -22.6265 2.00000 5 -22.6120 2.00000 6 -22.5757 2.00000 7 -22.5705 2.00000 8 -22.5429 2.00000 9 -22.4756 2.00000 10 -22.4488 2.00000 11 -22.4057 2.00000 12 -22.4032 2.00000 13 -22.3527 2.00000 14 -22.2893 2.00000 15 -22.2284 2.00000 16 -22.1024 2.00000 17 -22.0854 2.00000 18 -21.9848 2.00000 19 -21.9357 2.00000 20 -21.9013 2.00000 21 -21.8843 2.00000 22 -21.8710 2.00000 23 -21.8000 2.00000 24 -21.7442 2.00000 25 -21.5007 2.00000 26 -20.2830 2.00000 27 -19.9530 2.00000 28 -19.8890 2.00000 29 -19.8843 2.00000 30 -19.7764 2.00000 31 -19.7376 2.00000 32 -19.7359 2.00000 33 -19.6952 2.00000 34 -19.6502 2.00000 35 -19.3846 2.00000 36 -18.1716 2.00000 37 -18.1033 2.00000 38 -17.9789 2.00000 39 -17.9322 2.00000 40 -17.7552 2.00000 41 -17.2898 2.00000 42 -17.1346 2.00000 43 -17.1187 2.00000 44 -16.9823 2.00000 45 -16.9067 2.00000 46 -16.8478 2.00000 47 -16.7679 2.00000 48 -16.6901 2.00000 49 -16.5924 2.00000 50 -16.4123 2.00000 51 -16.0277 2.00000 52 -15.9575 2.00000 53 -15.8623 2.00000 54 -15.7560 2.00000 55 -15.6265 2.00000 56 -15.3670 2.00000 57 -15.2804 2.00000 58 -15.2524 2.00000 59 -15.0695 2.00000 60 -15.0112 2.00000 61 -14.9950 2.00000 62 -14.7872 2.00000 63 -14.7575 2.00000 64 -14.7258 2.00000 65 -14.4251 2.00000 66 -14.3421 2.00000 67 -14.2913 2.00000 68 -14.2225 2.00000 69 -14.1995 2.00000 70 -14.1792 2.00000 71 -14.0900 2.00000 72 -14.0295 2.00000 73 -13.9913 2.00000 74 -13.9747 2.00000 75 -13.9290 2.00000 76 -13.8696 2.00000 77 -13.7151 2.00000 78 -13.6542 2.00000 79 -13.4936 2.00000 80 -13.3892 2.00000 81 -13.0462 2.00000 82 -12.9238 2.00000 83 -12.8913 2.00000 84 -12.7888 2.00000 85 -12.6643 2.00000 86 -12.5682 2.00000 87 -12.5509 2.00000 88 -12.5103 2.00000 89 -12.4495 2.00000 90 -12.2892 2.00000 91 -12.1756 2.00000 92 -12.0078 2.00000 93 -11.9696 2.00000 94 -11.7457 2.00000 95 -11.7021 2.00000 96 -11.6240 2.00000 97 -11.4692 2.00000 98 -11.4542 2.00000 99 -11.3295 2.00000 100 -11.2090 2.00000 101 -11.1698 2.00000 102 -11.0730 2.00000 103 -11.0459 2.00000 104 -10.9958 2.00000 105 -10.9776 2.00000 106 -10.9001 2.00000 107 -10.8353 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 -3812.49973 120.37900 -2882.62814 -163.71114 2273.18532 1141.04106 Hartree 6021.89936 9691.33841 6571.00106 -297.94283 1164.02692 218.27881 E(xc) -2772.67338 -2774.42091 -2771.93365 1.04276 5.79795 4.94004 Local -10843.56353-18534.07533-12372.67816 489.47813 -3365.68313 -1278.79175 n-local -1259.74634 -1258.75166 -1258.07421 -8.24428 0.14980 -5.22440 augment 137.11698 139.32740 140.83422 -0.37964 2.27514 0.23961 Kinetic 11613.44861 11704.02528 11658.86265 -18.13573 -81.31116 -76.08071 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.2036378 -16.3634278 -18.8018515 2.1072641 -1.5591565 4.4026668 in kB -13.1764922 -10.6719681 -12.2622694 1.3743242 -1.0168572 2.8713495 external 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13.15372 7.52868 -0.003532 0.002134 0.002215 5.39400 6.20375 9.71665 0.013215 -0.003776 0.000694 8.92238 3.29751 11.93266 -0.007357 0.002616 -0.001051 10.27261 7.69789 0.78374 -0.001698 0.002775 0.001135 12.01543 9.43499 0.88288 0.002340 0.001631 0.001415 10.18642 11.48559 11.10929 0.000103 0.000220 -0.009807 8.45080 9.73750 10.97202 0.000250 -0.002119 -0.005241 1.24944 11.84212 0.14949 0.014768 -0.002201 -0.009623 1.80612 12.53430 2.46960 0.015222 0.001343 0.009165 11.06979 13.07299 3.28134 0.009573 -0.002255 -0.008019 10.51548 12.28167 1.00843 0.015872 0.003146 -0.002949 1.47981 1.82761 7.65166 0.011803 0.004794 -0.002321 10.91361 12.23428 7.74501 -0.004397 -0.003821 0.001274 9.80141 1.11091 11.97925 0.004111 0.006271 0.002755 9.14930 1.89473 0.67900 0.008621 0.004246 0.001273 13.27186 2.67749 1.62458 0.005360 -0.000317 0.001795 0.47914 1.84922 12.93773 -0.005962 -0.001687 -0.004887 8.93636 4.07749 1.17549 -0.000948 -0.001335 0.002067 7.03577 5.25646 2.24752 -0.000894 -0.006341 0.001867 8.51885 4.13285 6.12544 -0.007769 0.003897 0.005054 10.40767 2.90299 5.04273 -0.002906 0.002943 0.007828 7.25714 9.10267 7.24636 -0.004701 -0.002617 -0.000321 3.14531 6.14484 7.19136 0.001034 -0.000000 -0.000082 1.11359 10.13518 9.32267 -0.003630 -0.004229 -0.001284 13.42358 12.13060 9.97160 -0.008251 -0.002194 0.002361 3.58690 0.31557 11.57663 0.003614 0.003646 0.006511 4.75314 11.66856 11.06598 -0.000710 -0.003754 -0.001820 13.24959 3.36869 11.25908 0.001841 0.003272 0.008531 11.51798 3.43407 9.47420 -0.000090 0.001057 0.005006 1.17566 5.00475 6.95414 -0.002650 -0.006091 0.002511 2.91914 4.38604 8.59674 -0.014203 -0.007434 -0.001077 11.81491 7.27791 3.75411 0.001209 -0.004761 0.002021 9.73972 8.43367 8.25372 0.000978 -0.002817 0.003476 7.80128 10.64005 2.46993 -0.002249 0.013203 0.009609 6.38394 12.53859 1.73980 0.016368 0.003837 0.019146 7.85663 1.43026 5.02235 0.003411 0.001887 0.001198 9.28508 12.99442 5.75938 0.003100 0.001795 0.010409 4.02678 2.71619 3.05484 0.002114 0.002661 0.006917 2.83948 3.45764 0.98487 0.006415 -0.001534 0.003979 5.86415 1.52935 12.12367 -0.013513 0.004224 0.023678 7.06797 0.85630 0.62255 -0.015425 0.005070 0.003632 11.29842 6.61849 10.40258 -0.000723 -0.001678 0.000743 3.74441 2.86690 12.28369 0.004477 -0.005406 0.014695 ----------------------------------------------------------------------------------- total drift: -0.024759 -0.037209 0.032905 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6269582902 eV energy without entropy= -1428.6759116714 energy(sigma->0) = -1428.64327608 d Force = 0.7528114E-04[-0.877E-05, 0.159E-03] d Energy = 0.6850158E-04 0.678E-05 d Force =-0.7608943E+00[-0.761E+00,-0.761E+00] d Ewald =-0.7608950E+00 0.654E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1764050E-03 (-0.6416948E-02) number of electron 692.0000084 magnetization augmentation part 29.5094231 magnetization free energy = -0.142862714069E+04 energy without entropy= -0.142867615743E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 2) --------------------------------------- eigenvalue-minimisations : 996 total energy-change (2. order) :-0.1085632E-03 (-0.1376015E-03) number of electron 692.0000084 magnetization augmentation part 29.5092542 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9467 0.9467 free energy = -0.142862724925E+04 energy without entropy= -0.142867623442E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 3) --------------------------------------- eigenvalue-minimisations : 884 total energy-change (2. order) : 0.7349125E-05 (-0.3648951E-05) number of electron 692.0000084 magnetization augmentation part 29.5092542 magnetization free energy = -0.142862724190E+04 energy without entropy= -0.142867628072E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2437 3 -55.2617 4 -57.1729 5 -55.1085 6 -55.3123 7 -55.3275 8 -55.2120 9 -57.2504 10 -57.2719 11 -55.3623 12 -54.4454 13 -54.3270 14 -55.8765 15 -54.3768 16 -54.4949 17 -55.6872 18 -54.2647 19 -54.3683 20 -55.4098 21 -54.4215 22 -54.2581 23 -57.4290 24 -55.5388 25 -55.5358 26 -57.4721 27 -55.4399 28 -55.5452 29 -55.5093 30 -55.3576 31 -57.4054 32 -57.4537 33 -55.3272 34 -54.1342 35 -54.0841 36 -55.4442 37 -53.8914 38 -54.1551 39 -55.5856 40 -54.1507 41 -54.3209 42 -55.2699 43 -54.2821 44 -54.1423 45 -57.3197 46 -55.3453 47 -55.4276 48 -57.3136 49 -55.2949 50 -55.4982 51 -55.2671 52 -55.2122 53 -56.9551 54 -57.5113 55 -55.3829 56 -54.2142 57 -54.3060 58 -55.7118 59 -54.1857 60 -54.2844 61 -55.9915 62 -54.4020 63 -54.5746 64 -55.4191 65 -54.6770 66 -54.5162 67 -57.2325 68 -55.4032 69 -55.4024 70 -57.2932 71 -55.2420 72 -55.3452 73 -55.3951 74 -55.3255 75 -57.3339 76 -57.1772 77 -55.3211 78 -54.1846 79 -54.2382 80 -55.7621 81 -54.1493 82 -54.2000 83 -56.4635 84 -55.0495 85 -55.0431 86 -56.0576 87 -55.1972 88 -54.6347 89 -57.8834 90 -55.6134 91 -55.6189 92 -57.7310 93 -55.4250 94 -55.4530 95 -55.4345 96 -55.4139 97 -57.3603 98 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-3.8117 2.00000 280 -3.7146 2.00000 281 -3.6051 2.00000 282 -3.5634 2.00000 283 -3.4549 2.00000 284 -3.4465 2.00000 285 -3.4245 2.00000 286 -3.4116 2.00000 287 -3.2745 2.00000 288 -3.1397 2.00000 289 -3.0580 2.00000 290 -2.9873 2.00000 291 -2.9370 2.00000 292 -2.9110 2.00000 293 -2.8716 2.00000 294 -2.8692 2.00000 295 -2.8494 2.00000 296 -2.8119 2.00000 297 -2.7845 2.00000 298 -2.7543 2.00000 299 -2.7430 2.00000 300 -2.6839 2.00000 301 -2.6392 2.00000 302 -2.6310 2.00000 303 -2.6022 2.00000 304 -2.5647 2.00000 305 -2.5151 2.00000 306 -2.4953 2.00000 307 -2.4761 2.00000 308 -2.3950 2.00000 309 -2.3798 2.00000 310 -2.3770 2.00000 311 -2.3578 2.00000 312 -2.3249 2.00000 313 -2.3053 2.00000 314 -2.2936 2.00000 315 -2.2375 2.00000 316 -2.2214 2.00000 317 -2.1908 2.00000 318 -2.0775 2.00000 319 -1.9898 2.00000 320 -1.9400 2.00000 321 -1.8964 2.00000 322 -1.8657 2.00000 323 -1.8528 2.00000 324 -1.8198 2.00000 325 -1.8076 2.00000 326 -1.7926 2.00000 327 -1.7780 2.00000 328 -1.7484 2.00000 329 -1.6934 2.00000 330 -1.6476 2.00000 331 -1.6397 2.00000 332 -1.5656 2.00000 333 -1.5554 2.00000 334 -1.5089 2.00000 335 -1.5041 2.00000 336 -1.4710 2.00000 337 -1.4580 2.00000 338 -1.4140 2.00000 339 -1.3960 2.00000 340 -1.3222 2.00000 341 -1.2104 2.00000 342 -0.8983 2.00270 343 -0.7288 2.04449 344 -0.6454 2.07073 345 -0.5623 1.97231 346 -0.5425 1.90976 347 0.4835 -0.00000 348 0.5893 -0.00000 349 0.7868 -0.00000 350 0.8435 -0.00000 351 1.0197 -0.00000 352 1.1444 -0.00000 353 1.6004 -0.00000 354 1.6247 -0.00000 355 1.7721 -0.00000 356 1.7949 -0.00000 357 1.8415 -0.00000 358 1.9118 -0.00000 359 1.9234 -0.00000 360 2.1146 -0.00000 361 2.1751 -0.00000 362 2.6796 -0.00000 363 2.9206 -0.00000 364 3.0172 -0.00000 365 3.0285 -0.00000 366 3.0745 -0.00000 367 3.1713 -0.00000 368 3.1903 -0.00000 369 3.2287 -0.00000 370 3.3015 -0.00000 371 3.3173 -0.00000 372 3.3546 -0.00000 373 3.3814 -0.00000 374 3.4793 -0.00000 375 3.5466 -0.00000 376 3.5470 -0.00000 377 3.5840 -0.00000 378 3.6082 -0.00000 379 3.6863 -0.00000 380 3.7750 -0.00000 381 3.8157 -0.00000 382 3.9864 -0.00000 383 4.0711 -0.00000 384 4.1690 -0.00000 385 4.3940 -0.00000 386 4.5665 -0.00000 387 4.6083 -0.00000 388 4.6320 -0.00000 389 4.6573 -0.00000 390 4.6720 -0.00000 391 4.7226 -0.00000 392 4.7588 -0.00000 393 4.8013 -0.00000 394 4.8247 -0.00000 395 4.8653 -0.00000 396 4.9374 0.00000 397 4.9570 0.00000 398 4.9851 0.00000 399 5.0059 0.00000 400 5.0267 0.00000 401 5.0405 0.00000 402 5.0914 0.00000 403 5.1042 0.00000 404 5.1346 0.00000 405 5.2173 0.00000 406 5.2463 0.00000 407 5.3703 0.00000 408 5.4102 0.00000 409 5.4633 0.00000 410 5.5298 0.00000 411 5.6015 0.00000 412 5.6663 0.00000 413 5.7016 0.00000 414 5.7981 0.00000 415 5.8710 0.00000 416 5.9392 0.00000 417 5.9856 0.00000 418 6.0768 0.00000 419 6.1444 0.00000 420 6.1734 0.00000 421 6.2161 0.00000 422 6.2794 0.00000 423 6.3301 0.00000 424 6.3561 0.00000 425 6.3636 0.00000 426 6.4284 0.00000 427 6.5100 0.00000 428 6.5638 0.00000 429 6.5888 0.00000 430 6.6734 0.00000 431 6.7026 0.00000 432 6.7144 0.00000 433 6.7291 0.00000 434 6.7836 0.00000 435 6.7869 0.00000 436 6.8502 0.00000 437 6.8810 0.00000 438 6.9173 0.00000 439 6.9392 0.00000 440 6.9937 0.00000 441 7.0002 0.00000 442 7.0275 0.00000 443 7.0764 0.00000 444 7.1317 0.00000 445 7.1411 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011 13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015 -0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004 -0.002 -0.003 0.005 -4.291 0.002 -0.008 8.401 -0.004 -0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398 0.004 0.006 8.423 -0.008 0.004 -18.616 0.013 -0.004 0.007 0.009 -0.008 8.401 -0.004 0.013 -18.583 0.011 0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574 total augmentation occupancy for first ion, spin component: 1 9.129 -4.360 -0.452 -0.033 -0.313 -0.105 -0.004 -0.070 -4.360 2.234 0.286 0.053 0.240 0.067 0.003 0.045 -0.452 0.286 1.887 -0.198 0.247 0.204 -0.039 0.035 -0.033 0.053 -0.198 1.401 0.209 -0.039 0.119 0.027 -0.313 0.240 0.247 0.209 1.524 0.035 0.027 0.130 -0.105 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006 -0.004 0.003 -0.039 0.119 0.027 -0.006 0.011 0.003 -0.070 0.045 0.035 0.027 0.130 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3812.34779 120.74621 -2882.70608 -163.57414 2273.14529 1141.11252 Hartree 6022.00490 9691.63210 6571.00767 -297.73213 1164.04611 218.52119 E(xc) -2772.67373 -2774.42098 -2771.93399 1.04263 5.79744 4.93987 Local -10843.79998-18534.71750-12372.67645 489.09206 -3365.66777 -1279.16603 n-local -1259.73722 -1258.74022 -1258.07801 -8.24510 0.15059 -5.22124 augment 137.11508 139.32453 140.83504 -0.37821 2.27522 0.23917 Kinetic 11613.41358 11703.99051 11658.92855 -18.11233 -81.29339 -76.06467 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.2107807 -16.3709620 -18.8088760 2.0927835 -1.5465267 4.3608126 in kB -13.1811507 -10.6768818 -12.2668507 1.3648802 -1.0086202 2.8440528 external PRESSURE = -12.0416277 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 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----------------------------------------------------------------------------------------------- 0.985E+01 0.426E+01 0.599E+02 0.252E-12 -.803E-12 -.735E-12 -.988E+01 -.432E+01 -.599E+02 -.430E-02 0.181E-01 0.303E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.61366 5.98349 11.93910 0.004594 0.001665 0.000446 0.30398 6.68513 12.54357 0.000918 0.000481 0.002453 0.39430 7.95783 11.96131 0.002704 -0.002750 0.004257 12.78842 8.07036 10.92607 0.005272 -0.001553 0.003841 1.31622 8.90231 12.39822 0.001844 0.004453 0.001431 2.12218 8.49068 13.45365 -0.004391 0.000780 -0.004509 2.04302 7.21020 0.48154 -0.005620 -0.004417 0.001658 1.13796 6.25585 0.03250 0.003173 -0.003184 0.009076 2.88442 7.18427 1.70525 0.004534 -0.001452 0.011798 3.01143 9.32364 0.76014 0.002814 -0.002513 0.006934 3.64922 9.08236 3.13231 0.004973 0.013021 0.007514 4.58800 10.10323 3.27172 -0.004359 0.000253 0.007307 4.67996 10.81485 4.46979 -0.009148 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6.96258 0.002121 -0.002200 -0.001426 10.23899 9.67692 2.74678 -0.003100 -0.002807 0.005004 1.36090 9.90824 11.98607 0.002205 -0.001263 -0.000577 1.03893 5.27193 0.49198 0.000408 0.001900 -0.000430 5.22341 10.37125 2.43020 -0.003575 -0.002106 0.002722 5.39294 11.63212 4.56273 0.000825 -0.002209 0.004677 2.21699 9.23377 6.21719 -0.004814 -0.002080 0.006080 2.05852 7.96155 4.08642 0.000324 0.003924 -0.000013 6.50751 11.57938 6.73431 -0.000119 0.002300 0.002279 7.52602 0.09301 7.76189 -0.005591 0.001688 0.003004 3.61163 1.72329 8.55058 0.005184 0.000340 0.001451 2.58804 13.15384 7.52883 -0.003202 0.002703 0.002479 5.39461 6.20386 9.71618 0.007174 0.001793 -0.002900 8.92210 3.29765 11.93312 -0.003361 -0.001575 0.001198 10.27236 7.69822 0.78395 -0.001235 0.004086 0.000091 12.01535 9.43516 0.88314 0.000319 0.001145 -0.000143 10.18707 11.48549 11.10894 -0.000560 -0.001441 -0.009060 8.45135 9.73744 10.97157 0.001326 -0.002039 -0.004085 1.24982 11.84214 0.14960 0.012198 -0.001519 -0.007191 1.80633 12.53421 2.46980 0.012695 0.001093 0.008012 11.06997 13.07317 3.28115 0.007901 -0.001565 -0.006428 10.51576 12.28191 1.00818 0.013125 0.002714 -0.003985 1.48000 1.82736 7.65163 0.006674 0.000954 -0.001345 10.91351 12.23435 7.74493 -0.002640 -0.002444 0.000987 9.80138 1.11125 11.97914 0.002603 0.005422 0.001596 9.14904 1.89501 0.67884 0.009353 0.004143 0.000436 13.27180 2.67753 1.62444 0.000942 -0.002192 -0.002662 0.47896 1.84901 12.93763 -0.002523 -0.001575 -0.005626 8.93603 4.07747 1.17528 -0.000836 -0.001964 0.010078 7.03521 5.25624 2.24729 0.000020 -0.006626 0.001526 8.51860 4.13296 6.12524 -0.007959 0.004371 0.003538 10.40763 2.90311 5.04266 -0.005202 0.004688 0.007006 7.25696 9.10265 7.24615 -0.005491 -0.002970 0.000011 3.14528 6.14449 7.19110 -0.000781 -0.000495 0.000392 1.11339 10.13499 9.32243 -0.002282 -0.002973 -0.000270 13.42325 12.13033 9.97161 -0.005040 -0.002365 0.002727 3.58675 0.31527 11.57659 0.002722 0.001503 0.005009 4.75296 11.66831 11.06567 0.001294 -0.004342 -0.001299 13.24993 3.36875 11.25904 0.003442 0.001445 0.005797 11.51808 3.43437 9.47453 -0.006135 -0.000294 0.005814 1.17559 5.00453 6.95398 -0.003597 -0.006245 0.003858 2.91919 4.38555 8.59617 -0.014201 -0.007797 -0.000789 11.81471 7.27798 3.75425 0.002245 -0.006115 0.000927 9.74003 8.43345 8.25399 0.000360 -0.001869 0.002628 7.80117 10.64013 2.46997 -0.002359 0.012105 0.008843 6.38407 12.53882 1.73976 0.016423 0.004258 0.020090 7.85674 1.43054 5.02240 0.003601 -0.002283 -0.000841 9.28502 12.99452 5.75948 0.001756 0.001003 0.008353 4.02722 2.71641 3.05491 0.001176 0.003401 0.010674 2.83951 3.45791 0.98527 0.003942 0.000012 0.003232 5.86369 1.52914 12.12391 -0.012936 0.003212 0.018821 7.06774 0.85609 0.62247 -0.010742 0.002360 0.003699 11.29857 6.61828 10.40287 -0.000257 -0.000824 0.000492 3.74403 2.86672 12.28413 0.003822 -0.005127 0.011612 ----------------------------------------------------------------------------------- total drift: -0.029461 -0.037659 0.032395 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6272419012 eV energy without entropy= -1428.6762807226 energy(sigma->0) = -1428.64358817 d Force = 0.2865141E-03[ 0.210E-03, 0.363E-03] d Energy = 0.2836110E-03 0.290E-05 d Force =-0.4412121E+00[-0.441E+00,-0.441E+00] d Ewald =-0.4412126E+00 0.467E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000284 1 .order -0.000287 -0.000363 -0.000210 (g-gl).g = 0.159E-02 g.g = 0.162E-02 gl.gl = 0.154E-02 g(Force) = 0.162E-02 g(Stress)= 0.000E+00 ortho =-0.396E-04 gamma = 1.03086 trial = 0.22978 opt step = 0.54454 (harmonic = 0.54454) maximal distance =0.00179705 next E = -1428.627389 (d E = -0.00043) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.6478783E-04 (-0.1204790E-01) number of electron 692.0000084 magnetization augmentation part 29.5091656 magnetization free energy = -0.142862718446E+04 energy without entropy= -0.142867623308E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 2) --------------------------------------- eigenvalue-minimisations : 996 total energy-change (2. order) :-0.2022608E-03 (-0.2573998E-03) number of electron 692.0000084 magnetization augmentation part 29.5090020 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9753 0.9753 free energy = -0.142862738672E+04 energy without entropy= -0.142867641254E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 3) --------------------------------------- eigenvalue-minimisations : 1044 total energy-change (2. order) : 0.1396373E-04 (-0.6897862E-05) number of electron 692.0000084 magnetization augmentation part 29.5090188 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4573 0.9707 1.9438 free energy = -0.142862737276E+04 energy without entropy= -0.142867644918E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 4) --------------------------------------- eigenvalue-minimisations : 780 total energy-change (2. order) :-0.8922725E-06 (-0.2958842E-05) number of electron 692.0000084 magnetization augmentation part 29.5090188 magnetization free energy = -0.142862737365E+04 energy without entropy= -0.142867641239E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2437 3 -55.2617 4 -57.1732 5 -55.1088 6 -55.3128 7 -55.3279 8 -55.2120 9 -57.2510 10 -57.2723 11 -55.3621 12 -54.4452 13 -54.3266 14 -55.8765 15 -54.3773 16 -54.4950 17 -55.6863 18 -54.2638 19 -54.3675 20 -55.4086 21 -54.4208 22 -54.2575 23 -57.4293 24 -55.5378 25 -55.5349 26 -57.4714 27 -55.4386 28 -55.5448 29 -55.5091 30 -55.3564 31 -57.4061 32 -57.4541 33 -55.3280 34 -54.1345 35 -54.0848 36 -55.4462 37 -53.8924 38 -54.1556 39 -55.5875 40 -54.1513 41 -54.3211 42 -55.2710 43 -54.2831 44 -54.1435 45 -57.3201 46 -55.3457 47 -55.4279 48 -57.3134 49 -55.2959 50 -55.4990 51 -55.2679 52 -55.2131 53 -56.9564 54 -57.5115 55 -55.3834 56 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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 -3812.13995 121.24869 -2882.81207 -163.38558 2273.09109 1141.20905 Hartree 6022.06987 9692.14538 6571.14891 -297.43255 1164.14031 218.79296 E(xc) -2772.67312 -2774.42023 -2771.93371 1.04249 5.79677 4.93937 Local -10844.02096-18535.71386-12372.81616 488.56045 -3365.72643 -1279.61667 n-local -1259.72784 -1258.73372 -1258.08864 -8.23733 0.15540 -5.22141 augment 137.11280 139.32135 140.83605 -0.37790 2.27541 0.23827 Kinetic 11613.36897 11703.96606 11659.02667 -18.10640 -81.25803 -76.05064 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.1958465 -16.3719552 -18.8245555 2.0631852 -1.5254792 4.2909476 in kB -13.1714108 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10.09496 9.66011 3.95451 0.009793 -0.013398 0.015186 8.61215 11.69015 4.17236 -0.006875 -0.008339 -0.012864 7.82291 11.57932 3.02303 -0.001469 0.005653 0.003502 7.03500 12.65334 2.60626 -0.005039 -0.022272 -0.020388 7.03857 0.37041 3.35180 -0.006496 0.011479 -0.010762 7.87136 0.49351 4.46964 0.003294 0.006266 0.008418 8.65868 12.90134 4.87484 -0.003248 0.012936 0.004104 5.59082 1.73011 1.95188 0.022150 -0.016273 0.038032 4.40616 2.46304 2.06415 -0.002957 0.008825 -0.012486 3.75595 2.87182 0.90272 0.006971 -0.007025 0.001694 4.26947 2.54463 13.18189 -0.010784 0.002433 -0.000478 5.45155 1.80932 13.09459 0.011633 -0.013080 -0.003587 6.13205 1.40759 0.70595 -0.014971 0.012442 -0.034941 12.07713 6.87383 11.01966 -0.006511 -0.014594 -0.000020 3.38459 8.50325 1.86093 -0.006582 -0.009224 -0.020899 6.18749 2.14824 8.89364 0.006449 -0.005673 -0.001126 8.41659 7.44728 12.40453 -0.002780 -0.001097 0.000891 13.37975 13.01944 4.43442 0.000226 -0.001696 0.006313 12.27733 1.05603 10.94475 -0.012598 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3.69195 11.04292 -0.023447 -0.008386 -0.041123 1.22765 1.00160 10.88501 -0.005093 -0.000732 -0.001000 4.71237 4.42293 5.14028 0.009066 0.016234 0.002473 8.17988 7.44296 4.90286 -0.006890 -0.005097 0.001118 2.02546 8.08161 9.19370 0.005541 0.005467 -0.001539 5.92441 10.59950 9.40524 -0.002784 -0.001702 -0.001482 6.21887 1.44713 3.15271 -0.001300 0.004058 -0.006991 10.53829 5.67929 9.05908 -0.008723 -0.002074 0.018109 13.04135 4.89440 5.25058 -0.013705 0.009377 0.014892 8.77365 10.88235 6.96280 0.005491 -0.004342 -0.007129 10.23877 9.67655 2.74701 -0.001006 -0.002512 -0.009017 1.36100 9.90809 11.98600 0.002675 -0.001560 -0.000175 1.03899 5.27199 0.49253 -0.000698 0.000692 -0.001170 5.22352 10.37135 2.43058 -0.003435 -0.002341 0.001178 5.39320 11.63222 4.56302 -0.001649 -0.004171 0.004027 2.21689 9.23413 6.21733 -0.004785 -0.001647 0.005236 2.05820 7.96196 4.08642 -0.000538 0.002243 -0.001449 6.50776 11.57964 6.73465 -0.001471 0.003235 0.002389 7.52624 0.09331 7.76206 -0.008172 0.001217 0.002873 3.61185 1.72367 8.55076 0.007394 -0.001692 0.000866 2.58818 13.15400 7.52903 -0.002713 0.003479 0.002766 5.39544 6.20402 9.71553 -0.001878 0.009616 -0.008027 8.92172 3.29782 11.93375 0.002606 -0.007654 0.004374 10.27203 7.69866 0.78424 -0.000832 0.005810 -0.001518 12.01525 9.43539 0.88349 -0.002669 0.000639 -0.002462 10.18795 11.48535 11.10846 -0.001560 -0.003624 -0.007831 8.45209 9.73735 10.97096 0.002764 -0.002034 -0.002423 1.25034 11.84217 0.14974 0.008124 -0.000407 -0.003629 1.80661 12.53409 2.47006 0.008829 0.000833 0.006261 11.07021 13.07340 3.28089 0.005361 -0.000723 -0.004164 10.51613 12.28224 1.00782 0.009186 0.001937 -0.005289 1.48026 1.82702 7.65160 -0.001013 -0.004619 -0.000140 10.91336 12.23445 7.74482 -0.000184 -0.000523 0.000563 9.80133 1.11172 11.97899 0.000374 0.004046 -0.000270 9.14868 1.89539 0.67862 0.009981 0.003922 -0.000521 13.27171 2.67758 1.62425 -0.005494 -0.004966 -0.009150 0.47870 1.84872 12.93750 0.002408 -0.001517 -0.006758 8.93557 4.07745 1.17498 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12.99465 5.75962 -0.000290 -0.000115 0.005180 4.02783 2.71672 3.05500 -0.000421 0.004524 0.016055 2.83954 3.45828 0.98582 0.000029 0.002330 0.002326 5.86307 1.52886 12.12424 -0.011614 0.001741 0.011376 7.06741 0.85581 0.62237 -0.003321 -0.001694 0.003514 11.29878 6.61799 10.40326 0.000375 0.000264 0.000123 3.74351 2.86648 12.28474 0.002428 -0.004263 0.006305 ----------------------------------------------------------------------------------- total drift: -0.022060 -0.034499 0.043878 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6273736518 eV energy without entropy= -1428.6764123935 energy(sigma->0) = -1428.64371990 d Force = 0.1198525E-03[-0.478E-04, 0.288E-03] d Energy = 0.1317506E-03-0.119E-04 d Force =-0.6043237E+00[-0.604E+00,-0.604E+00] d Ewald =-0.6043243E+00 0.523E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1779672E-03 (-0.5508073E-02) number of electron 692.0000084 magnetization augmentation part 29.5094268 magnetization free energy = -0.142862755073E+04 energy without entropy= -0.142867656918E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 2) --------------------------------------- eigenvalue-minimisations : 988 total energy-change (2. order) :-0.9895194E-04 (-0.1216174E-03) number of electron 692.0000084 magnetization augmentation part 29.5094458 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9547 0.9547 free energy = -0.142862764968E+04 energy without entropy= -0.142867669463E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 3) --------------------------------------- eigenvalue-minimisations : 820 total energy-change (2. order) : 0.6317343E-05 (-0.2676493E-05) number of electron 692.0000084 magnetization augmentation part 29.5094458 magnetization free energy = -0.142862764336E+04 energy without entropy= -0.142867666162E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1530 2 -55.2439 3 -55.2618 4 -57.1729 5 -55.1087 6 -55.3126 7 -55.3277 8 -55.2122 9 -57.2515 10 -57.2720 11 -55.3630 12 -54.4457 13 -54.3276 14 -55.8766 15 -54.3781 16 -54.4956 17 -55.6861 18 -54.2634 19 -54.3672 20 -55.4084 21 -54.4205 22 -54.2570 23 -57.4289 24 -55.5380 25 -55.5348 26 -57.4715 27 -55.4387 28 -55.5445 29 -55.5089 30 -55.3567 31 -57.4056 32 -57.4535 33 -55.3272 34 -54.1342 35 -54.0843 36 -55.4453 37 -53.8922 38 -54.1551 39 -55.5866 40 -54.1511 41 -54.3213 42 -55.2703 43 -54.2823 44 -54.1424 45 -57.3199 46 -55.3457 47 -55.4277 48 -57.3138 49 -55.2955 50 -55.4988 51 -55.2680 52 -55.2131 53 -56.9561 54 -57.5113 55 -55.3833 56 -54.2143 57 -54.3068 58 -55.7131 59 -54.1865 60 -54.2844 61 -55.9919 62 -54.4017 63 -54.5744 64 -55.4184 65 -54.6767 66 -54.5164 67 -57.2329 68 -55.4027 69 -55.4017 70 -57.2935 71 -55.2414 72 -55.3445 73 -55.3946 74 -55.3248 75 -57.3335 76 -57.1759 77 -55.3199 78 -54.1837 79 -54.2377 80 -55.7613 81 -54.1485 82 -54.1987 83 -56.4634 84 -55.0494 85 -55.0434 86 -56.0583 87 -55.1967 88 -54.6343 89 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167 -38.1276 168 -37.2503 169 -37.7278 170 -37.4154 171 -37.4485 172 -37.6316 173 -37.7317 174 -38.0402 175 -37.8649 176 -38.1798 177 -38.2737 178 -37.2784 179 -37.6892 180 -37.3825 181 -37.2106 182 -37.8876 183 -38.1254 184 -38.1978 185 -37.7522 186 -38.3399 187 -38.3743 188 -37.7115 189 -37.7549 190 -37.6080 191 -37.8238 192 -36.9037 193 -37.0641 194 -37.3423 195 -37.5936 196 -39.8475 197 -36.8218 E-fermi : -0.4051 XC(G=0): -7.3467 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9953 2.00000 2 -22.6742 2.00000 3 -22.6627 2.00000 4 -22.6273 2.00000 5 -22.6150 2.00000 6 -22.5763 2.00000 7 -22.5653 2.00000 8 -22.5433 2.00000 9 -22.4707 2.00000 10 -22.4498 2.00000 11 -22.4040 2.00000 12 -22.4013 2.00000 13 -22.3500 2.00000 14 -22.2960 2.00000 15 -22.2269 2.00000 16 -22.1031 2.00000 17 -22.0862 2.00000 18 -21.9868 2.00000 19 -21.9377 2.00000 20 -21.8995 2.00000 21 -21.8803 2.00000 22 -21.8662 2.00000 23 -21.8007 2.00000 24 -21.7409 2.00000 25 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0.001224 -0.002711 0.003278 3.58645 0.31460 11.57651 0.000328 -0.003409 0.001491 4.75260 11.66771 11.06496 0.004527 -0.005365 -0.000426 13.25071 3.36888 11.25898 0.005497 -0.002667 -0.001267 11.51821 3.43501 9.47532 -0.011211 -0.000970 0.004843 1.17540 5.00399 6.95367 -0.005110 -0.005219 0.003441 2.91920 4.38440 8.59491 -0.005294 -0.006360 -0.003278 11.81428 7.27806 3.75456 0.004881 -0.008759 -0.003748 9.74073 8.43295 8.25462 -0.002293 0.000977 0.003624 7.80092 10.64036 2.47012 -0.002558 0.007244 0.005977 6.38448 12.53938 1.73983 0.009185 0.002617 0.011736 7.85699 1.43111 5.02249 0.003827 -0.007445 -0.002991 9.28487 12.99473 5.75975 -0.001716 -0.000700 0.003016 4.02822 2.71695 3.05518 -0.000202 0.004658 0.013732 2.83957 3.45854 0.98619 -0.000312 0.002475 0.001717 5.86258 1.52869 12.12453 -0.008243 -0.001101 0.001472 7.06718 0.85562 0.62233 -0.001408 -0.002689 0.002017 11.29891 6.61781 10.40352 -0.001146 -0.000184 -0.001252 3.74320 2.86629 12.28518 0.000176 -0.003094 0.001607 ----------------------------------------------------------------------------------- total drift: -0.027682 -0.040579 0.029813 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6276433613 eV energy without entropy= -1428.6766616221 energy(sigma->0) = -1428.64398278 d Force = 0.2620008E-03[ 0.221E-03, 0.303E-03] d Energy = 0.2697095E-03-0.771E-05 d Force =-0.5814425E+00[-0.581E+00,-0.581E+00] d Ewald =-0.5814420E+00-0.576E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000270 1 .order -0.000262 -0.000303 -0.000221 (g-gl).g = 0.213E-02 g.g = 0.217E-02 gl.gl = 0.162E-02 g(Force) = 0.217E-02 g(Stress)= 0.000E+00 ortho =-0.152E-03 gamma = 1.31520 trial = 0.15401 opt step = 0.56455 (harmonic = 0.56455) maximal distance =0.00250184 next E = -1428.627930 (d E = -0.00056) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.4390081E-03 (-0.3887818E-01) number of electron 692.0000082 magnetization augmentation part 29.5104053 magnetization free energy = -0.142862721067E+04 energy without entropy= -0.142867606309E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 2) --------------------------------------- eigenvalue-minimisations : 988 total energy-change (2. order) :-0.6733346E-03 (-0.8406391E-03) number of electron 692.0000082 magnetization augmentation part 29.5105035 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9642 0.9642 free energy = -0.142862788401E+04 energy without entropy= -0.142867679541E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 3) --------------------------------------- eigenvalue-minimisations : 1076 total energy-change (2. order) : 0.4664623E-04 (-0.2024368E-04) number of electron 692.0000082 magnetization augmentation part 29.5103646 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4937 0.9862 2.0011 free energy = -0.142862783736E+04 energy without entropy= -0.142867666523E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 4) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) : 0.1373788E-05 (-0.9320654E-05) number of electron 692.0000082 magnetization augmentation part 29.5103646 magnetization free energy = -0.142862783599E+04 energy without entropy= -0.142867664630E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1516 2 -55.2436 3 -55.2617 4 -57.1728 5 -55.1086 6 -55.3127 7 -55.3278 8 -55.2118 9 -57.2536 10 -57.2729 11 -55.3656 12 -54.4476 13 -54.3298 14 -55.8787 15 -54.3814 16 -54.4984 17 -55.6856 18 -54.2624 19 -54.3656 20 -55.4070 21 -54.4195 22 -54.2563 23 -57.4285 24 -55.5375 25 -55.5341 26 -57.4715 27 -55.4379 28 -55.5443 29 -55.5086 30 -55.3556 31 -57.4044 32 -57.4522 33 -55.3247 34 -54.1324 35 -54.0821 36 -55.4428 37 -53.8906 38 -54.1535 39 -55.5848 40 -54.1496 41 -54.3204 42 -55.2688 43 -54.2818 44 -54.1414 45 -57.3195 46 -55.3451 47 -55.4267 48 -57.3133 49 -55.2951 50 -55.4979 51 -55.2673 52 -55.2127 53 -56.9549 54 -57.5102 55 -55.3818 56 -54.2128 57 -54.3055 58 -55.7127 59 -54.1864 60 -54.2839 61 -55.9918 62 -54.4000 63 -54.5728 64 -55.4165 65 -54.6765 66 -54.5165 67 -57.2327 68 -55.4028 69 -55.4019 70 -57.2933 71 -55.2420 72 -55.3448 73 -55.3944 74 -55.3242 75 -57.3334 76 -57.1762 77 -55.3196 78 -54.1831 79 -54.2373 80 -55.7618 81 -54.1495 82 -54.1990 83 -56.4650 84 -55.0482 85 -55.0420 86 -56.0570 87 -55.1943 88 -54.6313 89 -57.8836 90 -55.6150 91 -55.6210 92 -57.7328 93 -55.4257 94 -55.4545 95 -55.4365 96 -55.4144 97 -57.3619 98 -57.3059 99 -55.4615 100 -54.5565 101 -54.4434 102 -55.8801 103 -54.3275 104 -54.5330 105 -55.4804 106 -53.8078 107 -53.8697 108 -53.6694 109 -53.9940 110 -54.0655 111 -70.2746 112 -70.6311 113 -70.9121 114 -70.8772 115 -70.7018 116 -70.5748 117 -70.6086 118 -70.7009 119 -71.2011 120 -70.8096 121 -77.2678 122 -75.8435 123 -75.8171 124 -75.9562 125 -76.0079 126 -76.8709 127 -76.1010 128 -76.1935 129 -76.1435 130 -76.1554 131 -77.3084 132 -76.0994 133 -75.9486 134 -75.5373 135 -75.7720 136 -77.1995 137 -75.8625 138 -76.0284 139 -76.0166 140 -75.8837 141 -77.1492 142 -76.6983 143 -76.4584 144 -76.0787 145 -75.9964 146 -37.9640 147 -38.1246 148 -37.6304 149 -37.6375 150 -37.7591 151 -37.7767 152 -37.4800 153 -37.5173 154 -37.7578 155 -37.6566 156 -38.4178 157 -38.2244 158 -37.2880 159 -37.4136 160 -36.9688 161 -37.2917 162 -37.3349 163 -37.4295 164 -37.5852 165 -37.4523 166 -38.2926 167 -38.1282 168 -37.2518 169 -37.7285 170 -37.4168 171 -37.4508 172 -37.6348 173 -37.7294 174 -38.0396 175 -37.8651 176 -38.1828 177 -38.2755 178 -37.2773 179 -37.6871 180 -37.3815 181 -37.2113 182 -37.8844 183 -38.1213 184 -38.1980 185 -37.7580 186 -38.3429 187 -38.3763 188 -37.7121 189 -37.7629 190 -37.6091 191 -37.8202 192 -36.9016 193 -37.0660 194 -37.3497 195 -37.5949 196 -39.8472 197 -36.8263 E-fermi : -0.4039 XC(G=0): -7.3466 alpha+bet : -6.1879 k-point 1 : 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-------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011 13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015 -0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004 -0.002 -0.003 0.005 -4.291 0.002 -0.008 8.401 -0.004 -0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398 0.004 0.006 8.423 -0.008 0.004 -18.615 0.013 -0.004 0.007 0.009 -0.008 8.401 -0.004 0.013 -18.582 0.011 0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574 total augmentation occupancy for first ion, spin component: 1 9.126 -4.358 -0.450 -0.033 -0.311 -0.105 -0.004 -0.069 -4.358 2.233 0.285 0.053 0.239 0.067 0.003 0.045 -0.450 0.285 1.887 -0.198 0.247 0.204 -0.039 0.035 -0.033 0.053 -0.198 1.401 0.210 -0.039 0.119 0.027 -0.311 0.239 0.247 0.210 1.524 0.035 0.028 0.130 -0.105 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006 -0.004 0.003 -0.039 0.119 0.028 -0.006 0.011 0.003 -0.069 0.045 0.035 0.027 0.130 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3811.70759 122.11020 -2881.97514 -162.00516 2272.81932 1143.03039 Hartree 6022.68207 9693.01509 6571.60810 -296.45816 1164.15375 219.60652 E(xc) -2772.70326 -2774.44904 -2771.95949 1.04353 5.79446 4.94390 Local -10844.99578-18537.41716-12374.07525 486.23138 -3365.51769 -1282.04588 n-local -1259.78457 -1258.77744 -1258.16752 -8.24159 0.15596 -5.23559 augment 137.11628 139.32468 140.84688 -0.37788 2.27576 0.23393 Kinetic 11613.51124 11704.06125 11659.27732 -18.07186 -81.16207 -76.15658 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.0672348 -16.3180266 -18.6307254 2.1202422 -1.4805037 4.3766981 in kB -13.0875323 -10.6423582 -12.1506637 1.3827883 -0.9655610 2.8544131 external PRESSURE = -11.9601847 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- 12.61469 5.98321 11.94024 -0.007473 -0.012089 -0.003751 0.30458 6.68507 12.54446 -0.000418 -0.010103 0.006849 0.39494 7.95740 11.96180 -0.000891 -0.000013 -0.000571 12.78922 8.06953 10.92650 -0.002230 0.005923 -0.002658 1.31642 8.90219 12.39856 0.001261 -0.000783 0.002478 2.12134 8.49052 13.45456 0.016514 0.009901 0.010958 2.04205 7.21028 0.48315 0.015769 0.006192 0.011896 1.13785 6.25561 0.03398 0.001159 0.006430 0.001593 2.88423 7.18456 1.70717 -0.013062 0.022735 -0.022009 3.01157 9.32371 0.76066 -0.001737 0.006652 -0.001777 3.64903 9.08407 3.13361 -0.016099 -0.022505 -0.033554 4.58772 10.10419 3.27279 0.010308 0.005800 -0.011535 4.67958 10.81577 4.47027 0.019618 0.015294 0.002658 3.82736 10.48470 5.52128 -0.011724 0.006559 0.029525 2.89267 9.44969 5.38932 -0.011856 -0.002117 0.020524 2.80281 8.74974 4.20004 0.004746 0.016243 0.018556 4.47547 12.28076 7.04970 0.007331 0.019175 0.000063 5.86361 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7.27805 3.75488 0.008383 -0.011036 -0.012660 9.74145 8.43243 8.25529 -0.007323 0.005235 0.009515 7.80062 10.64073 2.47036 -0.002341 -0.000775 0.001466 6.38510 12.54001 1.74014 -0.009023 -0.002723 -0.013063 7.85730 1.43162 5.02255 0.003704 -0.006458 -0.001812 9.28471 12.99495 5.76009 -0.005658 -0.002501 -0.003431 4.02925 2.71757 3.05565 0.000285 0.004671 0.007099 2.83963 3.45921 0.98718 -0.001507 0.002742 -0.000096 5.86127 1.52824 12.12532 0.001129 -0.008447 -0.026203 7.06656 0.85510 0.62223 0.004017 -0.005326 -0.002219 11.29927 6.61731 10.40419 -0.005380 -0.001468 -0.005576 3.74236 2.86579 12.28635 -0.006049 0.000501 -0.012431 ----------------------------------------------------------------------------------- total drift: -0.020618 -0.038960 0.064486 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6278359852 eV energy without entropy= -1428.6766462983 energy(sigma->0) = -1428.64410609 d Force = 0.1306881E-03[-0.327E-03, 0.588E-03] d Energy = 0.1926239E-03-0.619E-04 d Force =-0.1549352E+01[-0.155E+01,-0.155E+01] d Ewald =-0.1549352E+01 0.661E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.5868683E-04 (-0.4944505E-02) number of electron 692.0000083 magnetization augmentation part 29.5100763 magnetization free energy = -0.142862777867E+04 energy without entropy= -0.142867658289E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 2) --------------------------------------- eigenvalue-minimisations : 972 total energy-change (2. order) :-0.8544462E-04 (-0.1088754E-03) number of electron 692.0000083 magnetization augmentation part 29.5100223 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9135 0.9135 free energy = -0.142862786412E+04 energy without entropy= -0.142867664663E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 3) --------------------------------------- eigenvalue-minimisations : 788 total energy-change (2. order) : 0.7852592E-05 (-0.2352382E-05) number of electron 692.0000083 magnetization augmentation part 29.5100223 magnetization free energy = -0.142862785626E+04 energy without entropy= -0.142867664528E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2440 3 -55.2621 4 -57.1731 5 -55.1090 6 -55.3131 7 -55.3282 8 -55.2123 9 -57.2535 10 -57.2732 11 -55.3657 12 -54.4479 13 -54.3299 14 -55.8790 15 -54.3813 16 -54.4985 17 -55.6861 18 -54.2631 19 -54.3663 20 -55.4077 21 -54.4200 22 -54.2568 23 -57.4283 24 -55.5373 25 -55.5340 26 -57.4713 27 -55.4379 28 -55.5441 29 -55.5084 30 -55.3557 31 -57.4045 32 -57.4524 33 -55.3253 34 -54.1326 35 -54.0826 36 -55.4436 37 -53.8909 38 -54.1537 39 -55.5854 40 -54.1499 41 -54.3205 42 -55.2693 43 -54.2818 44 -54.1416 45 -57.3194 46 -55.3451 47 -55.4268 48 -57.3132 49 -55.2951 50 -55.4981 51 -55.2674 52 -55.2126 53 -56.9550 54 -57.5108 55 -55.3821 56 -54.2129 57 -54.3055 58 -55.7124 59 -54.1861 60 -54.2838 61 -55.9913 62 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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 -3811.82012 121.88694 -2882.19261 -162.36419 2272.88982 1142.55840 Hartree 6022.50193 9692.80150 6571.49060 -296.69618 1164.16822 219.38488 E(xc) -2772.69643 -2774.44262 -2771.95413 1.04335 5.79512 4.94257 Local -10844.72025-18536.99492-12373.74858 486.82099 -3365.59461 -1281.40064 n-local -1259.76527 -1258.76566 -1258.14474 -8.23635 0.15370 -5.23104 augment 137.11485 139.32316 140.84330 -0.37819 2.27596 0.23520 Kinetic 11613.46951 11704.03317 11659.20261 -18.08355 -81.18378 -76.12855 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.1014029 -16.3440561 -18.6891542 2.1058891 -1.4955620 4.3608146 in kB -13.1098162 -10.6593342 -12.1887700 1.3734275 -0.9753818 2.8440541 external 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11.68973 4.17259 -0.014770 0.017983 -0.013564 7.82271 11.57941 3.02326 -0.003028 0.009464 0.004393 7.03484 12.65339 2.60604 0.018989 -0.005818 0.017460 7.03892 0.37074 3.35163 0.003925 -0.001267 -0.002817 7.87146 0.49391 4.47004 -0.002342 -0.003388 -0.008761 8.65838 12.90150 4.87499 0.007100 -0.001283 0.010525 5.59127 1.73012 1.95216 0.008029 -0.006866 0.010019 4.40646 2.46349 2.06417 0.012449 -0.001350 0.007509 3.75571 2.87219 0.90311 0.009971 -0.010957 0.007189 4.26866 2.54427 13.18251 0.002639 -0.003728 0.000385 5.45079 1.80864 13.09468 -0.011363 0.002390 0.015797 6.13165 1.40713 0.70551 -0.017709 0.015655 -0.004907 12.07742 6.87346 11.02015 0.002278 -0.013097 0.005791 3.38448 8.50350 1.86126 0.002666 0.000176 -0.000403 6.18783 2.14846 8.89384 0.011883 0.001326 0.006329 8.41720 7.44773 12.40423 -0.005134 -0.006976 -0.002160 13.38003 13.01956 4.43460 -0.000605 -0.007067 -0.003988 12.27713 1.05604 10.94458 -0.019844 -0.014686 -0.013838 6.72083 5.62856 4.91980 -0.023496 0.001746 0.010278 3.75829 9.65757 9.50800 0.000316 -0.004044 -0.003744 12.04816 5.03920 7.38118 -0.002237 0.008519 -0.014843 9.30314 10.57106 4.69539 0.001312 -0.005065 0.027966 3.79559 11.10770 6.74449 -0.007831 -0.019413 -0.015510 12.19267 4.85951 12.18257 0.002662 0.003237 -0.000198 12.54579 8.97461 10.14058 0.001714 -0.002773 -0.000657 3.07734 6.25729 2.47801 0.003708 -0.003246 0.012105 3.32158 10.49585 0.61640 -0.000015 -0.011557 0.000961 12.26699 11.47879 12.74243 0.005224 -0.002703 -0.012963 7.74218 1.04173 10.26640 -0.010576 0.007531 -0.000077 4.81905 3.82886 8.01327 -0.005571 0.002524 -0.010240 9.76199 5.74646 13.33578 -0.004455 0.003006 -0.001604 6.51927 8.43504 11.41699 0.000879 0.003550 -0.004964 10.91963 2.77769 2.58753 0.010307 -0.002786 -0.016453 11.93017 11.29532 5.08730 0.003402 0.005611 -0.001586 1.51024 1.26218 4.62168 0.007111 0.003460 -0.002906 10.34493 13.31409 10.35133 0.003222 0.004479 -0.005369 2.28331 3.69033 11.04083 0.030208 -0.003551 0.029271 1.22718 1.00080 10.88522 -0.000963 -0.001172 0.002580 4.71204 4.42270 5.14001 0.002026 0.006299 -0.001502 8.17987 7.44250 4.90321 0.004044 0.001532 -0.003268 2.02520 8.08099 9.19332 -0.009946 -0.000733 0.000879 5.92381 10.59940 9.40430 -0.012212 -0.008230 -0.005166 6.22029 1.44782 3.15234 -0.009732 0.013375 -0.007117 10.53785 5.67907 9.05989 0.013353 0.005611 -0.026146 13.04086 4.89372 5.25108 0.000023 -0.003512 0.000736 8.77367 10.88223 6.96303 -0.000869 0.003905 0.007142 10.23837 9.67586 2.74723 -0.000278 -0.007625 0.003793 1.36124 9.90780 11.98586 0.003386 0.002350 -0.000928 1.03910 5.27211 0.49349 -0.002823 -0.005612 0.000469 5.22364 10.37148 2.43126 -0.003611 -0.002058 0.001079 5.39361 11.63231 4.56363 -0.005488 -0.007214 0.002733 2.21662 9.23472 6.21766 0.002858 0.003019 -0.003861 2.05763 7.96272 4.08638 -0.000303 0.003097 -0.000469 6.50818 11.58015 6.73529 -0.000247 0.002208 0.001846 7.52645 0.09386 7.76242 -0.003689 0.001646 0.003857 3.61240 1.72431 8.55108 0.006790 -0.000665 0.002083 2.58836 13.15435 7.52943 0.004520 0.005805 0.003733 5.39685 6.20449 9.71424 -0.006897 0.014464 -0.010542 8.92110 3.29798 11.93493 0.007677 -0.012412 0.007580 10.27142 7.69955 0.78471 -0.000951 0.006611 -0.003122 12.01502 9.43581 0.88406 -0.004191 0.000601 -0.003945 10.18947 11.48503 11.10747 -0.000658 -0.006052 -0.005364 8.45345 9.73716 10.96985 0.004634 -0.002037 -0.000159 1.25141 11.84221 0.14990 -0.004025 0.002890 0.005822 1.80728 12.53390 2.47065 -0.005606 -0.000084 0.000018 11.07075 13.07380 3.28036 0.001904 0.000537 -0.001815 10.51697 12.28286 1.00710 0.001229 0.001397 -0.007189 1.48070 1.82634 7.65154 -0.009876 -0.010913 0.002803 10.91309 12.23462 7.74465 -0.002991 -0.002281 0.000391 9.80126 1.11263 11.97872 -0.010277 -0.000667 -0.006859 9.14825 1.89613 0.67823 0.005707 0.003869 0.000886 13.27145 2.67757 1.62373 -0.003304 -0.003037 -0.004066 0.47831 1.84818 12.93713 0.009430 -0.000754 -0.006439 8.93476 4.07734 1.17490 0.000977 -0.001939 0.006157 7.03311 5.25529 2.24645 0.003161 -0.007281 0.001534 8.51747 4.13346 6.12451 -0.007980 0.005497 0.002572 10.40730 2.90371 5.04248 -0.010098 0.008481 0.004158 7.25617 9.10251 7.24538 -0.001332 0.000899 0.001209 3.14513 6.14313 7.19015 -0.008773 -0.003714 0.001928 1.11261 10.13423 9.32157 0.000724 -0.000374 0.001733 13.42198 12.12926 9.97173 0.004141 -0.002813 0.003232 3.58625 0.31413 11.57649 -0.001932 -0.007148 -0.001312 4.75238 11.66728 11.06448 0.005236 -0.005811 -0.000345 13.25129 3.36895 11.25894 0.005067 -0.005176 -0.006359 11.51818 3.43543 9.47590 -0.004463 0.000869 0.001386 1.17523 5.00357 6.95351 -0.005669 -0.002579 -0.001174 2.91910 4.38356 8.59405 0.010886 -0.002620 -0.008086 11.81402 7.27806 3.75477 0.007065 -0.010195 -0.009430 9.74119 8.43261 8.25505 -0.005591 0.003735 0.007638 7.80072 10.64060 2.47027 -0.002414 0.002005 0.002963 6.38488 12.53979 1.74003 -0.002843 -0.000843 -0.004719 7.85719 1.43144 5.02253 0.003755 -0.006574 -0.002133 9.28476 12.99487 5.75997 -0.004265 -0.001839 -0.001181 4.02888 2.71735 3.05548 0.000025 0.004754 0.009632 2.83960 3.45897 0.98683 -0.001190 0.002726 0.000589 5.86174 1.52840 12.12504 -0.002024 -0.005803 -0.016688 7.06678 0.85529 0.62227 0.002304 -0.004414 -0.000722 11.29914 6.61749 10.40395 -0.003867 -0.001095 -0.004017 3.74266 2.86597 12.28594 -0.003993 -0.000535 -0.007963 ----------------------------------------------------------------------------------- total drift: -0.019992 -0.045740 0.053220 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6278562642 eV energy without entropy= -1428.6766452810 energy(sigma->0) = -1428.64411927 d Force = 0.4495373E-04[-0.268E-04, 0.117E-03] d Energy = 0.2027899E-04 0.247E-04 d Force = 0.5532426E+00[ 0.553E+00, 0.553E+00] d Ewald = 0.5532430E+00-0.474E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.2094045E-03 (-0.6875068E-02) number of electron 692.0000081 magnetization augmentation part 29.5102083 magnetization free energy = -0.142862807352E+04 energy without entropy= -0.142867685397E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 2) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) :-0.1262254E-03 (-0.1558583E-03) number of electron 692.0000081 magnetization augmentation part 29.5103043 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8869 0.8869 free energy = -0.142862819975E+04 energy without entropy= -0.142867703266E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 3) --------------------------------------- eigenvalue-minimisations : 908 total energy-change (2. order) : 0.1037855E-04 (-0.3714447E-05) number of electron 692.0000081 magnetization augmentation part 29.5102964 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4214 0.9876 1.8552 free energy = -0.142862818937E+04 energy without entropy= -0.142867697901E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 4) --------------------------------------- eigenvalue-minimisations : 588 total energy-change (2. order) : 0.1810360E-05 (-0.1822955E-05) number of electron 692.0000081 magnetization augmentation part 29.5102964 magnetization free energy = -0.142862818756E+04 energy without entropy= -0.142867698963E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1519 2 -55.2441 3 -55.2623 4 -57.1734 5 -55.1092 6 -55.3130 7 -55.3284 8 -55.2125 9 -57.2535 10 -57.2733 11 -55.3656 12 -54.4475 13 -54.3295 14 -55.8789 15 -54.3807 16 -54.4983 17 -55.6866 18 -54.2635 19 -54.3664 20 -55.4080 21 -54.4202 22 -54.2573 23 -57.4283 24 -55.5380 25 -55.5345 26 -57.4715 27 -55.4388 28 -55.5446 29 -55.5088 30 -55.3565 31 -57.4041 32 -57.4518 33 -55.3249 34 -54.1325 35 -54.0822 36 -55.4428 37 -53.8907 38 -54.1536 39 -55.5848 40 -54.1497 41 -54.3205 42 -55.2689 43 -54.2816 44 -54.1414 45 -57.3194 46 -55.3446 47 -55.4263 48 -57.3134 49 -55.2943 50 -55.4976 51 -55.2667 52 -55.2119 53 -56.9544 54 -57.5109 55 -55.3816 56 -54.2129 57 -54.3051 58 -55.7121 59 -54.1857 60 -54.2838 61 -55.9917 62 -54.4002 63 -54.5727 64 -55.4168 65 -54.6764 66 -54.5163 67 -57.2320 68 -55.4027 69 -55.4021 70 -57.2932 71 -55.2421 72 -55.3447 73 -55.3949 74 -55.3250 75 -57.3337 76 -57.1765 77 -55.3205 78 -54.1839 79 -54.2382 80 -55.7624 81 -54.1498 82 -54.1997 83 -56.4657 84 -55.0494 85 -55.0424 86 -56.0574 87 -55.1952 88 -54.6329 89 -57.8841 90 -55.6139 91 -55.6199 92 -57.7318 93 -55.4254 94 -55.4538 95 -55.4359 96 -55.4140 97 -57.3608 98 -57.3063 99 -55.4613 100 -54.5566 101 -54.4438 102 -55.8800 103 -54.3275 104 -54.5330 105 -55.4792 106 -53.8067 107 -53.8692 108 -53.6682 109 -53.9935 110 -54.0648 111 -70.2744 112 -70.6318 113 -70.9120 114 -70.8765 115 -70.7022 116 -70.5757 117 -70.6085 118 -70.7013 119 -71.2004 120 -70.8092 121 -77.2678 122 -75.8446 123 -75.8179 124 -75.9547 125 -76.0090 126 -76.8706 127 -76.1019 128 -76.1917 129 -76.1437 130 -76.1543 131 -77.3071 132 -76.0998 133 -75.9483 134 -75.5372 135 -75.7675 136 -77.1992 137 -75.8624 138 -76.0274 139 -76.0169 140 -75.8845 141 -77.1495 142 -76.7035 143 -76.4565 144 -76.0767 145 -75.9969 146 -37.9642 147 -38.1240 148 -37.6316 149 -37.6399 150 -37.7612 151 -37.7752 152 -37.4808 153 -37.5189 154 -37.7591 155 -37.6572 156 -38.4144 157 -38.2219 158 -37.2892 159 -37.4151 160 -36.9692 161 -37.2924 162 -37.3377 163 -37.4317 164 -37.5839 165 -37.4505 166 -38.2957 167 -38.1277 168 -37.2501 169 -37.7284 170 -37.4181 171 -37.4478 172 -37.6359 173 -37.7291 174 -38.0398 175 -37.8649 176 -38.1823 177 -38.2737 178 -37.2787 179 -37.6884 180 -37.3832 181 -37.2112 182 -37.8869 183 -38.1205 184 -38.1995 185 -37.7557 186 -38.3415 187 -38.3755 188 -37.7121 189 -37.7604 190 -37.6087 191 -37.8219 192 -36.9001 193 -37.0639 194 -37.3466 195 -37.5919 196 -39.8473 197 -36.8248 E-fermi : -0.4040 XC(G=0): -7.3466 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9955 2.00000 2 -22.6768 2.00000 3 -22.6626 2.00000 4 -22.6267 2.00000 5 -22.6173 2.00000 6 -22.5744 2.00000 7 -22.5722 2.00000 8 -22.5422 2.00000 9 -22.4730 2.00000 10 -22.4491 2.00000 11 -22.4052 2.00000 12 -22.4028 2.00000 13 -22.3517 2.00000 14 -22.2928 2.00000 15 -22.2275 2.00000 16 -22.1022 2.00000 17 -22.0844 2.00000 18 -21.9861 2.00000 19 -21.9363 2.00000 20 -21.9015 2.00000 21 -21.8820 2.00000 22 -21.8684 2.00000 23 -21.7997 2.00000 24 -21.7426 2.00000 25 -21.5057 2.00000 26 -20.2843 2.00000 27 -19.9544 2.00000 28 -19.8876 2.00000 29 -19.8809 2.00000 30 -19.7772 2.00000 31 -19.7369 2.00000 32 -19.7367 2.00000 33 -19.6973 2.00000 34 -19.6523 2.00000 35 -19.3857 2.00000 36 -18.1716 2.00000 37 -18.1042 2.00000 38 -17.9783 2.00000 39 -17.9333 2.00000 40 -17.7569 2.00000 41 -17.2892 2.00000 42 -17.1339 2.00000 43 -17.1185 2.00000 44 -16.9805 2.00000 45 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6.51998 8.43538 11.41614 0.000786 -0.000911 -0.003549 10.91947 2.77788 2.58717 0.007238 0.000213 -0.005349 11.93019 11.29538 5.08714 0.001796 0.002310 -0.002636 1.51056 1.26212 4.62195 0.002093 -0.001023 -0.002806 10.34475 13.31432 10.35122 -0.000129 0.003031 -0.002729 2.28395 3.68969 11.04034 0.015934 -0.003038 0.012647 1.22700 1.00049 10.88533 0.000163 -0.000952 0.003033 4.71194 4.42267 5.13989 -0.003175 -0.000029 -0.002836 8.17991 7.44233 4.90330 0.000237 0.000129 -0.001771 2.02501 8.08075 9.19318 -0.005985 0.001459 0.000509 5.92346 10.59929 9.40389 -0.003184 0.001905 0.000009 6.22073 1.44822 3.15213 -0.005354 0.006713 -0.001685 10.53781 5.67904 9.05993 0.003259 -0.000106 -0.003293 13.04068 4.89343 5.25127 0.003088 -0.005194 -0.001886 8.77368 10.88223 6.96319 0.002882 0.000052 0.001841 10.23822 9.67552 2.74735 -0.000081 -0.006592 0.001482 1.36136 9.90771 11.98580 0.003445 0.003079 -0.000890 1.03911 5.27210 0.49385 -0.002910 -0.005278 0.000413 5.22364 10.37150 2.43153 -0.000519 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7.74459 -0.003953 -0.002818 0.000608 9.80113 1.11296 11.97856 -0.010301 -0.000555 -0.005782 9.14815 1.89644 0.67809 0.003726 0.003688 0.001922 13.27131 2.67754 1.62349 0.000727 -0.000716 0.001887 0.47826 1.84797 12.93693 0.003822 0.000272 -0.003512 8.93447 4.07728 1.17493 0.001386 -0.001098 -0.003192 7.03264 5.25497 2.24626 0.003824 -0.007301 0.002223 8.51710 4.13365 6.12436 -0.007505 0.005376 0.002702 10.40710 2.90396 5.04250 -0.009308 0.008172 0.003395 7.25595 9.10247 7.24521 -0.000295 0.001431 0.001054 3.14499 6.14276 7.18994 -0.005476 -0.001164 0.002100 1.11242 10.13405 9.32139 -0.000744 -0.002144 0.000581 13.42172 12.12897 9.97180 0.003102 -0.002470 0.002869 3.58612 0.31378 11.57646 -0.001532 -0.005403 -0.000692 4.75230 11.66696 11.06419 0.003344 -0.005481 -0.000640 13.25168 3.36894 11.25886 0.003472 -0.004383 -0.002992 11.51812 3.43568 9.47627 0.003198 0.002037 -0.000927 1.17508 5.00330 6.95340 -0.003942 -0.000106 -0.006689 2.91915 4.38304 8.59346 0.010124 -0.003074 -0.008207 11.81393 7.27795 3.75480 0.006556 -0.009553 -0.008742 9.74141 8.43245 8.25538 -0.005837 0.004227 0.007105 7.80059 10.64076 2.47040 -0.002384 0.000994 0.002656 6.38508 12.54002 1.74011 -0.003666 -0.002304 -0.006237 7.85735 1.43157 5.02253 0.003337 -0.005983 -0.001929 9.28466 12.99494 5.76009 -0.002954 -0.002454 0.000508 4.02927 2.71764 3.05576 0.001462 0.004175 0.004969 2.83961 3.45926 0.98721 0.002871 -0.000183 0.000186 5.86122 1.52818 12.12517 -0.002377 -0.006151 -0.016618 7.06657 0.85505 0.62222 -0.002970 -0.000934 -0.002513 11.29924 6.61729 10.40417 -0.002721 -0.001067 -0.002405 3.74230 2.86577 12.28630 -0.004713 -0.000439 -0.009635 ----------------------------------------------------------------------------------- total drift: -0.027521 -0.039748 0.047916 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6281875578 eV energy without entropy= -1428.6769896281 energy(sigma->0) = -1428.64445491 d Force = 0.3267682E-03[ 0.222E-03, 0.431E-03] d Energy = 0.3312936E-03-0.453E-05 d Force =-0.5792752E+00[-0.579E+00,-0.579E+00] d Ewald =-0.5792757E+00 0.520E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000331 1 .order -0.000327 -0.000431 -0.000222 (g-gl).g = 0.165E-02 g.g = 0.195E-02 gl.gl = 0.217E-02 g(Force) = 0.195E-02 g(Stress)= 0.000E+00 ortho = 0.183E-03 gamma = 0.75960 trial = 0.20680 opt step = 0.42697 (harmonic = 0.42697) maximal distance =0.00145536 next E = -1428.628301 (d E = -0.00045) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1443012E-04 (-0.7715659E-02) number of electron 692.0000080 magnetization augmentation part 29.5104871 magnetization free energy = -0.142862820380E+04 energy without entropy= -0.142867699529E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 2) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) :-0.1351017E-03 (-0.1681959E-03) number of electron 692.0000080 magnetization augmentation part 29.5105792 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9472 0.9472 free energy = -0.142862833890E+04 energy without entropy= -0.142867718833E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 3) --------------------------------------- eigenvalue-minimisations : 940 total energy-change (2. order) : 0.9930474E-05 (-0.4282513E-05) number of electron 692.0000080 magnetization augmentation part 29.5105792 magnetization free energy = -0.142862832897E+04 energy without entropy= -0.142867714073E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1521 2 -55.2441 3 -55.2624 4 -57.1735 5 -55.1091 6 -55.3127 7 -55.3282 8 -55.2127 9 -57.2532 10 -57.2739 11 -55.3648 12 -54.4470 13 -54.3291 14 -55.8788 15 -54.3804 16 -54.4979 17 -55.6867 18 -54.2638 19 -54.3666 20 -55.4080 21 -54.4205 22 -54.2578 23 -57.4285 24 -55.5387 25 -55.5352 26 -57.4710 27 -55.4392 28 -55.5450 29 -55.5095 30 -55.3569 31 -57.4042 32 -57.4516 33 -55.3249 34 -54.1325 35 -54.0826 36 -55.4433 37 -53.8912 38 -54.1537 39 -55.5851 40 -54.1503 41 -54.3210 42 -55.2695 43 -54.2815 44 -54.1415 45 -57.3196 46 -55.3441 47 -55.4257 48 -57.3132 49 -55.2938 50 -55.4970 51 -55.2660 52 -55.2116 53 -56.9546 54 -57.5109 55 -55.3816 56 -54.2130 57 -54.3049 58 -55.7127 59 -54.1852 60 -54.2836 61 -55.9918 62 -54.4006 63 -54.5730 64 -55.4168 65 -54.6762 66 -54.5163 67 -57.2324 68 -55.4027 69 -55.4022 70 -57.2928 71 -55.2417 72 -55.3444 73 -55.3951 74 -55.3255 75 -57.3340 76 -57.1765 77 -55.3206 78 -54.1844 79 -54.2389 80 -55.7626 81 -54.1498 82 -54.1995 83 -56.4657 84 -55.0497 85 -55.0419 86 -56.0576 87 -55.1954 88 -54.6340 89 -57.8856 90 -55.6130 91 -55.6190 92 -57.7316 93 -55.4250 94 -55.4533 95 -55.4358 96 -55.4139 97 -57.3600 98 -57.3062 99 -55.4612 100 -54.5568 101 -54.4440 102 -55.8800 103 -54.3278 104 -54.5332 105 -55.4787 106 -53.8059 107 -53.8689 108 -53.6672 109 -53.9929 110 -54.0641 111 -70.2731 112 -70.6331 113 -70.9108 114 -70.8750 115 -70.7035 116 -70.5782 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-76.25707 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.1170481 -16.2713970 -18.5143266 2.1356357 -1.4473199 4.3955965 in kB -13.1200198 -10.6119471 -12.0747502 1.3928277 -0.9439191 2.8667383 external PRESSURE = -11.9355724 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- 12.61481 5.98289 11.94045 0.003159 0.006686 -0.003514 0.30470 6.68489 12.54480 -0.001584 -0.003011 0.002150 0.39507 7.95726 11.96192 0.002304 0.000806 0.003288 12.78941 8.06955 10.92652 -0.002601 -0.014853 0.009056 1.31652 8.90221 12.39871 0.001313 -0.005689 0.004398 2.12140 8.49070 13.45490 0.010009 0.002851 0.008257 2.04208 7.21036 0.48375 0.007217 0.011405 0.001722 1.13787 6.25564 0.03441 0.003070 0.005083 0.006545 2.88402 7.18498 1.70740 -0.003871 -0.008108 0.005310 3.01162 9.32385 0.76084 -0.006745 -0.008134 -0.005014 3.64878 9.08417 3.13329 -0.009565 -0.003439 0.002081 4.58780 10.10452 3.27293 -0.005095 -0.007363 -0.008287 4.67979 10.81618 4.47037 -0.004694 -0.005058 0.011476 3.82714 10.48499 5.52163 0.002406 0.009642 0.005509 2.89239 9.45011 5.38956 -0.006553 0.003738 0.020302 2.80259 8.75036 4.20054 0.005272 0.003657 -0.014903 4.47568 12.28125 7.04982 0.005323 0.004350 -0.001703 5.86388 12.38350 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0.005982 -0.008926 -0.008052 9.74164 8.43228 8.25574 -0.006135 0.004730 0.006664 7.80044 10.64093 2.47053 -0.002471 -0.000056 0.002341 6.38531 12.54027 1.74018 -0.004986 -0.003981 -0.008180 7.85751 1.43170 5.02253 0.002878 -0.005145 -0.001567 9.28455 12.99500 5.76021 -0.001682 -0.003140 0.002173 4.02969 2.71794 3.05606 0.002821 0.003668 0.000372 2.83963 3.45956 0.98762 0.007061 -0.003263 -0.000209 5.86067 1.52793 12.12531 -0.002674 -0.006542 -0.016748 7.06634 0.85479 0.62217 -0.008075 0.002619 -0.004472 11.29934 6.61707 10.40440 -0.001558 -0.001084 -0.000608 3.74191 2.86556 12.28670 -0.005858 -0.000075 -0.012170 ----------------------------------------------------------------------------------- total drift: -0.025852 -0.033229 0.041188 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6283289695 eV energy without entropy= -1428.6771407266 energy(sigma->0) = -1428.64459956 d Force = 0.1327199E-03[ 0.287E-04, 0.237E-03] d Energy = 0.1414117E-03-0.869E-05 d Force =-0.6169222E+00[-0.617E+00,-0.617E+00] d Ewald =-0.6169211E+00-0.112E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1742550E-03 (-0.7400017E-02) number of electron 692.0000078 magnetization augmentation part 29.5102431 magnetization free energy = -0.142862851315E+04 energy without entropy= -0.142867742145E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 2) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) :-0.1165659E-03 (-0.1520384E-03) number of electron 692.0000078 magnetization augmentation part 29.5101481 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9656 0.9656 free energy = -0.142862862972E+04 energy without entropy= -0.142867746321E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 3) --------------------------------------- eigenvalue-minimisations : 964 total energy-change (2. order) : 0.9391806E-05 (-0.4437897E-05) number of electron 692.0000078 magnetization augmentation part 29.5101481 magnetization free energy = -0.142862862033E+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 -3812.84166 121.08571 -2878.77424 -161.20143 2273.02588 1144.89116 Hartree 6022.65305 9692.78630 6572.84528 -296.09449 1164.09423 220.66241 E(xc) -2772.71368 -2774.45900 -2771.95553 1.04534 5.79514 4.94771 Local -10844.03757-18536.27333-12378.21624 485.13878 -3365.57282 -1284.84756 n-local -1259.76701 -1258.77379 -1258.18706 -8.24774 0.16346 -5.23240 augment 137.11387 139.32153 140.84172 -0.37974 2.27174 0.23123 Kinetic 11613.66392 11704.20238 11659.07850 -18.15815 -81.20164 -76.26392 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.1146945 -16.2958188 -18.5531804 2.1025623 -1.4240058 4.3886150 in kB -13.1184848 -10.6278746 -12.1000901 1.3712578 -0.9287140 2.8621851 external 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-0.002216 -0.004111 8.81651 4.03799 2.25423 0.002795 -0.006357 0.005596 7.75602 4.71775 2.86086 -0.002309 0.000371 -0.001771 7.64072 4.75555 4.24900 -0.000172 -0.001112 0.007077 8.59406 4.09220 5.03523 -0.001167 0.000693 -0.000674 9.64921 3.41056 4.44152 -0.005885 0.004175 -0.003606 5.40959 5.37189 5.42938 -0.003764 -0.002750 -0.003559 5.13232 6.51131 6.37884 -0.004760 0.005969 0.000476 6.24042 7.36721 6.36997 -0.009047 -0.000612 -0.000095 7.18508 6.88077 5.34167 0.000813 -0.004110 -0.006069 6.38338 8.44889 7.23598 -0.004424 -0.002804 -0.004008 5.31267 8.65482 8.09416 -0.003424 0.000151 -0.000973 4.16025 7.86691 8.05582 0.004639 -0.007648 -0.007542 4.03816 6.76251 7.20833 -0.004389 0.000020 -0.001333 3.15940 8.48708 8.97175 -0.005836 -0.002663 0.001496 5.11289 9.75504 9.06756 0.003641 -0.001917 -0.004290 3.05205 10.77757 10.04812 -0.001693 0.006153 0.003222 1.68784 10.93330 9.77932 -0.004111 0.000308 -0.002815 1.01977 12.10282 10.13381 0.001058 -0.003512 0.000038 1.72493 13.18105 10.67620 -0.000747 -0.000025 0.001865 3.05530 12.98249 11.06103 -0.002600 -0.005718 -0.000345 3.71166 11.78546 10.77379 -0.001848 -0.002298 -0.000958 1.50807 3.62876 10.07959 0.015741 -0.007643 0.009880 0.10316 3.06454 10.24715 0.008555 0.009178 -0.004089 12.57447 3.59697 9.26517 -0.004692 -0.009249 0.011460 12.96871 4.30703 8.18255 0.003661 0.000332 -0.005856 0.90617 4.52449 7.89478 -0.020551 -0.008660 -0.006348 1.86686 4.17206 8.77835 0.006644 -0.005910 0.015445 11.08469 5.87896 7.97713 0.005437 0.010916 -0.013859 10.87391 7.00085 7.05654 -0.000344 -0.002488 -0.000461 11.51377 6.70951 5.84277 -0.006496 0.004183 -0.000404 12.29777 5.46298 6.03149 0.002569 0.000188 -0.011869 11.38527 7.53097 4.72492 0.001641 -0.008520 0.002381 10.62837 8.67873 4.93721 0.004263 -0.005677 0.004961 10.10836 9.01563 6.18878 -0.000984 -0.002200 0.002457 10.18995 8.18410 7.29372 0.000246 -0.000541 0.002709 9.32976 10.26215 6.06002 -0.007118 0.002200 0.003337 10.09451 9.65875 3.95524 -0.004885 0.010637 0.005287 8.61141 11.68999 4.17266 0.008835 0.001890 0.017894 7.82240 11.57969 3.02362 0.004725 -0.004321 0.005201 7.03532 12.65349 2.60647 -0.002537 0.013668 -0.002194 7.03950 0.37109 3.35140 0.003751 0.006643 0.006629 7.87152 0.49415 4.47011 0.004364 -0.004131 -0.004564 8.65825 12.90160 4.87545 -0.001709 -0.000307 -0.001791 5.59187 1.73003 1.95255 -0.009792 0.008838 -0.012980 4.40736 2.46392 2.06473 0.002699 0.000948 0.014455 3.75573 2.87224 0.90389 0.001455 -0.003830 0.015677 4.26778 2.54371 13.18325 -0.009477 0.002147 -0.000697 5.44939 1.80799 13.09516 -0.003202 -0.002174 -0.009019 6.13079 1.40704 0.70521 0.008948 -0.004148 0.017977 12.07785 6.87265 11.02085 0.001400 0.003496 -0.005954 3.38449 8.50381 1.86166 0.001761 0.000183 0.000663 6.18860 2.14882 8.89428 -0.003052 0.003681 -0.001655 8.41770 7.44799 12.40379 0.002983 0.007285 -0.000873 13.38033 13.01942 4.43457 0.002243 -0.001214 -0.003679 12.27632 1.05565 10.94407 0.008310 0.009589 0.010770 6.71952 5.62871 4.91902 0.004232 -0.000126 -0.000749 3.75750 9.65713 9.50690 -0.001051 -0.000363 0.001184 12.04794 5.03898 7.38133 -0.002460 -0.001394 0.008204 9.30285 10.57081 4.69615 -0.004123 0.007806 -0.006855 3.79565 11.10814 6.74451 0.002308 0.007651 0.008464 12.19350 4.85907 12.18337 -0.001877 -0.006385 0.000107 12.54607 8.97402 10.14059 0.002144 -0.005445 0.001656 3.07703 6.25782 2.47932 0.000153 0.011123 0.000901 3.32212 10.49559 0.61606 0.004086 0.001899 0.002185 12.26819 11.47832 12.74215 0.004330 0.005024 0.002377 7.74078 1.04173 10.26842 -0.001841 -0.006647 0.006788 4.82018 3.82933 8.01273 0.005319 0.000520 0.001677 9.76247 5.74705 13.33559 0.000158 -0.001534 0.001719 6.52144 8.43602 11.41437 -0.001577 0.001599 -0.005760 10.91917 2.77829 2.58651 -0.001320 0.008062 0.010603 11.93024 11.29550 5.08677 -0.000450 -0.000842 -0.003119 1.51117 1.26192 4.62248 -0.000511 -0.003884 -0.003698 10.34431 13.31481 10.35099 -0.005129 0.001706 -0.000491 2.28528 3.68833 11.03929 -0.007107 -0.005478 -0.017354 1.22663 0.99983 10.88560 -0.000870 -0.004099 0.002161 4.71163 4.42255 5.13960 -0.004529 0.000086 -0.002105 8.17995 7.44199 4.90350 -0.004157 -0.003024 0.000434 2.02458 8.08029 9.19291 -0.002034 0.003136 -0.000236 5.92282 10.59920 9.40310 -0.003815 0.002660 -0.000762 6.22163 1.44900 3.15174 0.003744 -0.004163 0.008498 10.53767 5.67891 9.06024 0.000237 -0.002753 0.007364 13.04038 4.89273 5.25161 -0.004967 -0.000349 0.005960 8.77376 10.88217 6.96348 0.003840 -0.000997 -0.000139 10.23791 9.67476 2.74759 -0.001505 -0.003685 -0.000762 1.36165 9.90758 11.98566 0.003378 0.000579 0.000740 1.03910 5.27201 0.49459 -0.002249 -0.002021 0.000047 5.22369 10.37157 2.43201 0.004067 0.001956 -0.007954 5.39396 11.63223 4.56444 0.004268 0.004895 0.003169 2.21640 9.23552 6.21793 -0.005502 0.002328 0.006389 2.05701 7.96378 4.08637 0.004354 0.010210 0.004851 6.50866 11.58080 6.73609 0.001524 -0.001496 0.000605 7.52666 0.09456 7.76300 0.007152 0.001961 0.004955 3.61324 1.72506 8.55157 0.000162 0.004557 0.005479 2.58881 13.15499 7.53005 0.004068 0.004683 0.003890 5.39833 6.20551 9.71243 0.010337 0.000183 0.001278 8.92062 3.29774 11.93655 -0.005980 0.000882 0.000717 10.27069 7.70075 0.78518 -0.000552 -0.001074 0.003054 12.01466 9.43632 0.88461 0.003773 0.001139 0.002917 10.19121 11.48443 11.10612 0.002885 -0.002437 -0.006320 8.45517 9.73687 10.96854 0.003791 0.000120 -0.002836 1.25251 11.84235 0.15026 0.004194 -0.001079 -0.003687 1.80788 12.53367 2.47134 0.002738 -0.000170 0.002551 11.07147 13.07425 3.27964 0.002779 0.000433 -0.002747 10.51806 12.28364 1.00603 0.007576 0.002759 -0.002403 1.48091 1.82520 7.65160 0.006980 0.001775 0.003938 10.91264 12.23470 7.74447 -0.005788 -0.003903 0.000722 9.80074 1.11363 11.97815 -0.004951 0.002010 -0.000200 9.14795 1.89713 0.67784 0.000399 0.002819 0.002472 13.27110 2.67749 1.62311 0.001880 0.000855 0.006832 0.47812 1.84756 12.93651 -0.008885 0.002564 0.003266 8.93389 4.07716 1.17484 0.001214 -0.000291 -0.009093 7.03174 5.25423 2.24592 0.000282 -0.003807 -0.001320 8.51625 4.13409 6.12410 -0.005937 0.004802 -0.001435 10.40658 2.90456 5.04256 -0.007781 0.007648 0.001665 7.25550 9.10243 7.24488 -0.003146 -0.001676 0.000102 3.14469 6.14204 7.18955 0.002747 0.005062 0.002299 1.11203 10.13361 9.32100 -0.004858 -0.006241 -0.002200 13.42120 12.12835 9.97198 -0.000080 -0.001603 0.002059 3.58583 0.31302 11.57639 -0.001181 -0.002052 0.000396 4.75216 11.66625 11.06359 -0.003341 -0.004181 -0.002026 13.25250 3.36888 11.25869 0.001237 -0.002457 0.005595 11.51812 3.43624 9.47696 0.003397 0.000894 -0.000711 1.17474 5.00278 6.95302 -0.000513 0.003992 -0.015873 2.91937 4.38192 8.59216 0.003718 -0.004938 -0.006245 11.81383 7.27763 3.75476 0.002649 -0.006872 -0.000045 9.74178 8.43217 8.25614 -0.003647 0.003384 0.001245 7.80027 10.64109 2.47067 -0.002367 -0.004030 0.000323 6.38545 12.54045 1.74016 -0.000259 -0.002808 -0.001559 7.85770 1.43176 5.02251 0.002432 -0.006990 -0.002928 9.28443 12.99503 5.76035 -0.001343 -0.003219 0.002860 4.03011 2.71826 3.05633 0.003891 0.003515 0.002340 2.83972 3.45980 0.98799 0.008832 -0.004812 0.000530 5.86013 1.52763 12.12524 -0.005588 -0.005108 -0.011292 7.06604 0.85458 0.62207 -0.007744 0.002935 -0.004091 11.29942 6.61687 10.40461 -0.000455 -0.001255 0.000071 3.74149 2.86537 12.28691 -0.004922 -0.001009 -0.009146 ----------------------------------------------------------------------------------- total drift: -0.027590 -0.037068 0.037631 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6286203290 eV energy without entropy= -1428.6775156139 energy(sigma->0) = -1428.64491876 d Force = 0.2931411E-03[ 0.204E-03, 0.383E-03] d Energy = 0.2913596E-03 0.178E-05 d Force =-0.3993758E+00[-0.399E+00,-0.399E+00] d Ewald =-0.3993772E+00 0.138E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000291 1 .order -0.000293 -0.000383 -0.000204 (g-gl).g = 0.156E-02 g.g = 0.142E-02 gl.gl = 0.195E-02 g(Force) = 0.142E-02 g(Stress)= 0.000E+00 ortho = 0.130E-03 gamma = 0.80068 trial = 0.25083 opt step = 0.53648 (harmonic = 0.53648) maximal distance =0.00151928 next E = -1428.628738 (d E = -0.00041) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.5102748E-04 (-0.9581839E-02) number of electron 692.0000076 magnetization augmentation part 29.5098234 magnetization free energy = -0.142862857869E+04 energy without entropy= -0.142867751288E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 2) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) :-0.1536051E-03 (-0.1964906E-03) number of electron 692.0000076 magnetization augmentation part 29.5097575 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0103 1.0103 free energy = -0.142862873230E+04 energy without entropy= -0.142867765804E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 3) --------------------------------------- eigenvalue-minimisations : 972 total energy-change (2. order) : 0.1206071E-04 (-0.5166277E-05) number of electron 692.0000076 magnetization augmentation part 29.5098349 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5026 0.9694 2.0358 free energy = -0.142862872024E+04 energy without entropy= -0.142867767850E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 4) --------------------------------------- eigenvalue-minimisations : 708 total energy-change (2. order) :-0.4014582E-06 (-0.2390195E-05) number of electron 692.0000076 magnetization augmentation part 29.5098349 magnetization free energy = -0.142862872064E+04 energy without entropy= -0.142867764086E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2454 3 -55.2641 4 -57.1755 5 -55.1109 6 -55.3139 7 -55.3294 8 -55.2139 9 -57.2527 10 -57.2727 11 -55.3624 12 -54.4452 13 -54.3265 14 -55.8767 15 -54.3775 16 -54.4960 17 -55.6868 18 -54.2646 19 -54.3667 20 -55.4081 21 -54.4208 22 -54.2586 23 -57.4273 24 -55.5384 25 -55.5349 26 -57.4712 27 -55.4399 28 -55.5448 29 -55.5095 30 -55.3577 31 -57.4040 32 -57.4512 33 -55.3254 34 -54.1329 35 -54.0829 36 -55.4447 37 -53.8914 38 -54.1539 39 -55.5868 40 -54.1514 41 -54.3216 42 -55.2705 43 -54.2827 44 -54.1435 45 -57.3197 46 -55.3445 47 -55.4257 48 -57.3139 49 -55.2932 50 -55.4974 51 -55.2661 52 -55.2115 53 -56.9536 54 -57.5116 55 -55.3812 56 -54.2124 57 -54.3040 58 -55.7123 59 -54.1847 60 -54.2842 61 -55.9927 62 -54.4009 63 -54.5728 64 -55.4177 65 -54.6772 66 -54.5178 67 -57.2303 68 -55.4023 69 -55.4020 70 -57.2931 71 -55.2423 72 -55.3448 73 -55.3953 74 -55.3255 75 -57.3339 76 -57.1766 77 -55.3212 78 -54.1842 79 -54.2390 80 -55.7630 81 -54.1504 82 -54.2005 83 -56.4656 84 -55.0512 85 -55.0438 86 -56.0596 87 -55.1963 88 -54.6351 89 -57.8863 90 -55.6142 91 -55.6201 92 -57.7315 93 -55.4266 94 -55.4540 95 -55.4359 96 -55.4148 97 -57.3597 98 -57.3080 99 -55.4611 100 -54.5567 101 -54.4436 102 -55.8781 103 -54.3269 104 -54.5328 105 -55.4756 106 -53.8040 107 -53.8681 108 -53.6649 109 -53.9918 110 -54.0623 111 -70.2769 112 -70.6314 113 -70.9085 114 -70.8749 115 -70.7031 116 -70.5786 117 -70.6080 118 -70.7032 119 -71.2041 120 -70.8088 121 -77.2660 122 -75.8430 123 -75.8188 124 -75.9545 125 -76.0085 126 -76.8726 127 -76.1012 128 -76.1932 129 -76.1443 130 -76.1548 131 -77.3088 132 -76.0995 133 -75.9496 134 -75.5342 135 -75.7642 136 -77.1992 137 -75.8583 138 -76.0282 139 -76.0160 140 -75.8833 141 -77.1471 142 -76.7058 143 -76.4523 144 -76.0740 145 -76.0003 146 -37.9632 147 -38.1229 148 -37.6316 149 -37.6415 150 -37.7660 151 -37.7699 152 -37.4821 153 -37.5222 154 -37.7624 155 -37.6608 156 -38.4084 157 -38.2162 158 -37.2908 159 -37.4177 160 -36.9711 161 -37.2924 162 -37.3424 163 -37.4348 164 -37.5863 165 -37.4510 166 -38.3027 167 -38.1283 168 -37.2441 169 -37.7294 170 -37.4177 171 -37.4408 172 -37.6367 173 -37.7338 174 -38.0384 175 -37.8660 176 -38.1792 177 -38.2681 178 -37.2818 179 -37.6906 180 -37.3855 181 -37.2081 182 -37.8921 183 -38.1238 184 -38.2038 185 -37.7526 186 -38.3361 187 -38.3719 188 -37.7166 189 -37.7552 190 -37.6074 191 -37.8241 192 -36.8980 193 -37.0601 194 -37.3411 195 -37.5888 196 -39.8481 197 -36.8212 E-fermi : -0.4046 XC(G=0): -7.3466 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9956 2.00000 2 -22.6761 2.00000 3 -22.6609 2.00000 4 -22.6272 2.00000 5 -22.6201 2.00000 6 -22.5764 2.00000 7 -22.5713 2.00000 8 -22.5423 2.00000 9 -22.4679 2.00000 10 -22.4493 2.00000 11 -22.4053 2.00000 12 -22.4025 2.00000 13 -22.3507 2.00000 14 -22.2934 2.00000 15 -22.2255 2.00000 16 -22.1037 2.00000 17 -22.0866 2.00000 18 -21.9869 2.00000 19 -21.9372 2.00000 20 -21.9017 2.00000 21 -21.8792 2.00000 22 -21.8648 2.00000 23 -21.7993 2.00000 24 -21.7391 2.00000 25 -21.4938 2.00000 26 -20.2869 2.00000 27 -19.9523 2.00000 28 -19.8878 2.00000 29 -19.8804 2.00000 30 -19.7774 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occupancy for first ion, spin component: 1 9.128 -4.360 -0.449 -0.033 -0.312 -0.105 -0.004 -0.069 -4.360 2.234 0.284 0.054 0.239 0.067 0.003 0.045 -0.449 0.284 1.887 -0.198 0.247 0.204 -0.039 0.035 -0.033 0.054 -0.198 1.401 0.210 -0.039 0.119 0.027 -0.312 0.239 0.247 0.210 1.524 0.035 0.028 0.130 -0.105 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006 -0.004 0.003 -0.039 0.119 0.028 -0.006 0.011 0.003 -0.069 0.045 0.035 0.027 0.130 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3812.95320 120.60102 -2877.72296 -161.21256 2273.11117 1145.64093 Hartree 6022.61576 9692.79728 6573.42282 -296.01522 1164.11134 221.16109 E(xc) -2772.71186 -2774.45844 -2771.94984 1.04523 5.79538 4.94871 Local 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0.051511 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6287206392 eV energy without entropy= -1428.6776408553 energy(sigma->0) = -1428.64502738 d Force = 0.9141310E-04[-0.492E-04, 0.232E-03] d Energy = 0.1003101E-03-0.890E-05 d Force =-0.4550357E+00[-0.455E+00,-0.455E+00] d Ewald =-0.4550361E+00 0.350E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1312694E-03 (-0.4300315E-02) number of electron 692.0000075 magnetization augmentation part 29.5099777 magnetization free energy = -0.142862885151E+04 energy without entropy= -0.142867780357E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 2) --------------------------------------- eigenvalue-minimisations : 956 total energy-change (2. order) :-0.7415037E-04 (-0.9088271E-04) number of electron 692.0000075 magnetization augmentation part 29.5100432 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9604 0.9604 free energy = -0.142862892566E+04 energy without entropy= -0.142867786668E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 3) --------------------------------------- eigenvalue-minimisations : 772 total energy-change (2. order) : 0.4635694E-05 (-0.1971065E-05) number of electron 692.0000075 magnetization augmentation part 29.5100432 magnetization free energy = -0.142862892102E+04 energy without entropy= -0.142867788797E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2454 3 -55.2638 4 -57.1749 5 -55.1106 6 -55.3138 7 -55.3292 8 -55.2140 9 -57.2529 10 -57.2729 11 -55.3622 12 -54.4450 13 -54.3264 14 -55.8766 15 -54.3774 16 -54.4955 17 -55.6868 18 -54.2646 19 -54.3668 20 -55.4078 21 -54.4209 22 -54.2586 23 -57.4274 24 -55.5384 25 -55.5350 26 -57.4713 27 -55.4396 28 -55.5446 29 -55.5094 30 -55.3576 31 -57.4044 32 -57.4513 33 -55.3247 34 -54.1328 35 -54.0828 36 -55.4446 37 -53.8916 38 -54.1538 39 -55.5864 40 -54.1517 41 -54.3220 42 -55.2703 43 -54.2824 44 -54.1429 45 -57.3195 46 -55.3448 47 -55.4259 48 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129 -76.1446 130 -76.1549 131 -77.3079 132 -76.0991 133 -75.9496 134 -75.5348 135 -75.7649 136 -77.1976 137 -75.8594 138 -76.0280 139 -76.0168 140 -75.8830 141 -77.1484 142 -76.7057 143 -76.4533 144 -76.0743 145 -75.9995 146 -37.9624 147 -38.1227 148 -37.6303 149 -37.6402 150 -37.7658 151 -37.7696 152 -37.4821 153 -37.5218 154 -37.7624 155 -37.6615 156 -38.4086 157 -38.2161 158 -37.2898 159 -37.4175 160 -36.9720 161 -37.2922 162 -37.3422 163 -37.4350 164 -37.5868 165 -37.4508 166 -38.3024 167 -38.1288 168 -37.2443 169 -37.7290 170 -37.4167 171 -37.4406 172 -37.6366 173 -37.7352 174 -38.0383 175 -37.8653 176 -38.1784 177 -38.2686 178 -37.2827 179 -37.6912 180 -37.3849 181 -37.2074 182 -37.8919 183 -38.1243 184 -38.2031 185 -37.7520 186 -38.3354 187 -38.3718 188 -37.7166 189 -37.7549 190 -37.6076 191 -37.8243 192 -36.8994 193 -37.0600 194 -37.3403 195 -37.5897 196 -39.8476 197 -36.8211 E-fermi : -0.4048 XC(G=0): -7.3466 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 -3813.05847 120.52760 -2877.03756 -161.08343 2273.18843 1146.13586 Hartree 6022.68907 9692.83520 6573.78040 -296.01704 1164.07657 221.53325 E(xc) -2772.71623 -2774.46264 -2771.95114 1.04560 5.79544 4.94948 Local -10843.85040-18535.84227-12380.83937 484.92335 -3365.65019 -1286.94979 n-local -1259.75415 -1258.75459 -1258.18907 -8.24381 0.16484 -5.24020 augment 137.11140 139.31995 140.84041 -0.37977 2.26954 0.22904 Kinetic 11613.71675 11704.27803 11659.00121 -18.18675 -81.21681 -76.28041 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- 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=-0.5067180E+00[-0.507E+00,-0.507E+00] d Ewald =-0.5067178E+00-0.216E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000200 1 .order -0.000194 -0.000207 -0.000181 (g-gl).g = 0.221E-02 g.g = 0.199E-02 gl.gl = 0.142E-02 g(Force) = 0.199E-02 g(Stress)= 0.000E+00 ortho =-0.172E-03 gamma = 1.55509 trial = 0.12034 opt step = 0.48137 (harmonic = 0.94847) maximal distance =0.00219736 next E = -1428.629537 (d E = -0.00082) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.2710208E-03 (-0.3842128E-01) number of electron 692.0000072 magnetization augmentation part 29.5105094 magnetization free energy = -0.142862865464E+04 energy without entropy= -0.142867758596E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 2) --------------------------------------- eigenvalue-minimisations : 956 total energy-change (2. order) :-0.6384352E-03 (-0.7951055E-03) number of electron 692.0000072 magnetization augmentation part 29.5107172 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9748 0.9748 free energy = -0.142862929307E+04 energy without entropy= -0.142867822890E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 3) --------------------------------------- eigenvalue-minimisations : 1084 total energy-change (2. order) : 0.4355922E-04 (-0.1874276E-04) number of electron 692.0000072 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1164.13585 222.52279 E(xc) -2772.73012 -2774.47629 -2771.95693 1.04718 5.79584 4.95134 Local -10843.58132-18535.93143-12384.05751 484.53714 -3365.87531 -1289.39028 n-local -1259.75727 -1258.76075 -1258.19793 -8.24432 0.16564 -5.24845 augment 137.11170 139.32294 140.84172 -0.37990 2.26808 0.22666 Kinetic 11613.82518 11704.39240 11658.95153 -18.23436 -81.22993 -76.30034 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.9502651 -16.2152113 -18.5703989 2.0732644 -1.3187219 4.3792285 in kB -13.0112465 -10.5753037 -12.1113197 1.3521502 -0.8600495 2.8560634 external PRESSURE = -11.8992900 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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1.16681 7.68276 -0.007757 -0.006392 -0.004981 13.31398 0.96432 8.83105 -0.003852 0.001063 0.011679 12.14670 0.20610 8.80522 -0.005629 -0.012748 -0.011257 11.77780 12.89799 7.71454 0.003344 0.008364 0.006871 11.45193 0.31093 10.10009 -0.005001 0.000746 0.000337 0.04531 1.48873 10.24577 -0.004188 0.006684 0.013345 11.91577 1.47373 12.25981 0.011708 0.003614 0.006644 10.56550 1.48833 12.65538 -0.026252 -0.010617 -0.010187 10.19678 1.93554 0.38517 -0.001349 0.006687 0.002983 11.16664 2.40079 1.27465 -0.009540 -0.009601 -0.007806 12.51259 2.36121 0.90411 0.032567 0.007939 0.004400 12.88894 1.89014 13.18765 0.007953 -0.012145 -0.019860 9.77344 3.39279 3.04293 0.010544 -0.007940 0.024268 8.81545 4.03808 2.25397 -0.003390 -0.000052 -0.033990 7.75467 4.71756 2.85989 0.005442 -0.008139 0.024867 7.63979 4.75542 4.24820 -0.022534 0.016367 -0.002725 8.59313 4.09289 5.03450 -0.004064 0.000458 0.008908 9.64833 3.41163 4.44072 -0.000746 -0.001815 0.000663 5.40858 5.37174 5.42871 0.000157 -0.005070 -0.010623 5.13151 6.51062 6.37768 -0.012042 0.014323 0.012174 6.23935 7.36656 6.36912 0.002428 0.006891 -0.001894 7.18448 6.88041 5.34123 -0.012417 -0.010315 -0.002821 6.38223 8.44832 7.23474 0.004895 0.012009 0.003444 5.31147 8.65484 8.09264 -0.004374 -0.015185 -0.004423 4.15932 7.86631 8.05453 0.000252 0.001701 0.000090 4.03757 6.76182 7.20727 -0.014393 -0.005411 0.001506 3.15822 8.48644 8.97087 0.011031 -0.003733 -0.005917 5.11192 9.75466 9.06581 -0.011406 0.002093 0.005026 3.05086 10.77686 10.04710 0.000197 0.000918 -0.002014 1.68649 10.93238 9.77815 0.013735 -0.004533 0.002835 1.01875 12.10151 10.13336 -0.001934 0.005058 0.002233 1.72420 13.17954 10.67589 -0.005097 0.008763 0.004880 3.05448 12.98128 11.06059 0.003132 -0.007326 -0.000188 3.71085 11.78443 10.77288 0.005902 -0.009231 0.000485 1.50950 3.62661 10.07812 -0.018302 0.001885 -0.020748 0.10408 3.06445 10.24706 -0.003697 -0.017671 -0.010147 12.57428 3.59629 9.26602 0.033512 0.028034 -0.031581 12.96848 4.30650 8.18225 -0.011876 -0.027863 0.034780 0.90551 4.52304 7.89330 0.018786 -0.011685 0.024459 1.86716 4.17009 8.77714 -0.006060 0.011606 -0.038969 11.08483 5.87922 7.97767 -0.010404 -0.018976 0.024259 10.87381 7.00024 7.05711 -0.000379 0.013173 -0.003597 11.51352 6.70888 5.84318 -0.004044 -0.004310 0.004684 12.29727 5.46209 6.03184 -0.012943 0.013175 0.008028 11.38511 7.53005 4.72554 -0.000919 0.007538 -0.020984 10.62802 8.67814 4.93815 0.004819 -0.002542 -0.005097 10.10809 9.01524 6.18967 -0.000317 -0.001345 -0.003276 10.19027 8.18362 7.29470 -0.009647 0.007334 0.009053 9.32934 10.26208 6.06037 0.008334 -0.014988 0.009216 10.09390 9.65862 3.95591 0.001535 -0.006190 -0.001032 8.61114 11.69053 4.17378 0.001527 -0.028387 -0.009851 7.82221 11.57979 3.02429 0.004945 0.020437 0.015081 7.03589 12.65435 2.60698 -0.006129 -0.011161 -0.020783 7.04043 0.37200 3.35142 -0.006298 0.005287 -0.004870 7.87187 0.49419 4.47000 0.011907 0.014507 0.014777 8.65798 12.90175 4.87599 0.006644 0.005870 0.009553 5.59213 1.73039 1.95241 0.014104 -0.000221 0.026804 4.40869 2.46457 2.06639 -0.027373 0.012558 -0.015508 3.75582 2.87209 0.90584 -0.002009 0.003448 0.000548 4.26609 2.54311 13.18422 -0.002953 -0.000583 0.006374 5.44739 1.80701 13.09532 0.020076 -0.010887 0.003597 6.13020 1.40665 0.70578 -0.014649 0.004648 -0.043164 12.07848 6.87176 11.02145 0.000422 0.000529 -0.004054 3.38461 8.50424 1.86226 -0.001907 0.004287 0.004195 6.18946 2.14952 8.89479 -0.009192 -0.002410 -0.003002 8.41847 7.44867 12.40315 0.011102 0.023388 0.003346 13.38082 13.01914 4.43430 0.009836 0.011773 0.015974 12.27570 1.05563 10.94395 0.012857 0.007433 -0.005937 6.71797 5.62895 4.91801 0.031587 -0.015007 -0.012883 3.75639 9.65654 9.50553 0.000275 0.001053 0.003916 12.04752 5.03857 7.38200 -0.004672 0.005560 -0.000962 9.30223 10.57088 4.69682 0.005593 0.001928 -0.014738 3.79582 11.10906 6.74496 0.008897 0.021377 0.020791 12.19444 4.85806 12.18443 -0.002247 -0.000845 -0.003681 12.54655 8.97300 10.14066 -0.000536 -0.002984 0.001747 3.07663 6.25917 2.48107 0.001489 -0.012317 0.013359 3.32305 10.49535 0.61574 0.001104 0.003960 0.002195 12.27005 11.47803 12.74180 0.007603 0.007264 0.005161 7.73885 1.04138 10.27140 -0.006319 0.005474 -0.001323 4.82199 3.82994 8.01214 -0.004140 0.005835 -0.004791 9.76310 5.74772 13.33542 -0.000849 0.001477 0.002641 6.52416 8.43738 11.41067 -0.004798 0.004064 0.001190 10.91852 2.77951 2.58578 -0.000622 0.006172 0.012638 11.93032 11.29569 5.08588 -0.000300 0.003771 0.003972 1.51233 1.26134 4.62332 -0.006740 -0.005085 -0.001487 10.34320 13.31585 10.35054 -0.001092 -0.002479 -0.005035 2.28750 3.68543 11.03634 0.021223 -0.002328 0.028242 1.22585 0.99836 10.88622 -0.004606 -0.004845 -0.006111 4.71083 4.42235 5.13894 -0.011194 -0.009988 -0.003367 8.17983 7.44117 4.90391 0.001837 0.001437 -0.003278 2.02362 8.07955 9.19236 -0.009564 -0.000257 0.002396 5.92132 10.59908 9.40151 0.005371 0.005310 0.001472 6.22357 1.45026 3.15129 -0.001055 -0.002962 0.007232 10.53745 5.67854 9.06115 0.016626 0.009366 -0.024181 13.03955 4.89138 5.25259 0.010496 -0.009747 -0.015881 8.77411 10.88201 6.96405 -0.007743 0.010153 0.011288 10.23723 9.67310 2.74804 -0.005089 0.007525 0.017188 1.36238 9.90735 11.98543 0.002740 -0.011396 0.006710 1.03896 5.27175 0.49605 0.001835 0.010404 -0.001081 5.22398 10.37181 2.43255 -0.002893 -0.001109 0.000424 5.39464 11.63238 4.56568 -0.004658 -0.005422 -0.000530 2.21583 9.23672 6.21859 -0.010219 0.002356 0.011694 2.05644 7.96576 4.08663 0.000411 0.007320 0.006068 6.50939 11.58158 6.73718 0.001310 -0.005111 -0.001139 7.52733 0.09560 7.76404 -0.000657 0.000032 0.003029 3.61438 1.72629 8.55253 -0.003024 0.001250 0.003338 2.58967 13.15612 7.53109 -0.014349 -0.001383 0.002276 5.40083 6.20688 9.71009 0.013665 -0.002355 0.004898 8.91967 3.29744 11.93874 -0.013377 0.010344 -0.002923 10.26968 7.70227 0.78598 0.001703 0.004573 -0.001007 12.01439 9.43706 0.88549 0.002219 0.001687 0.001599 10.19365 11.48350 11.10397 0.005268 0.004937 -0.010005 8.45765 9.73648 10.96666 0.006110 0.003365 -0.004148 1.25419 11.84248 0.15053 0.003834 -0.000717 -0.000624 1.80882 12.53337 2.47240 0.001605 -0.000879 -0.000728 11.07260 13.07487 3.27850 -0.006873 0.005168 0.008712 10.51993 12.28482 1.00447 0.001494 0.002236 -0.002226 1.48156 1.82377 7.65189 0.009607 0.004790 0.005100 10.91171 12.23459 7.74428 -0.005077 -0.003209 -0.000208 9.79972 1.11505 11.97736 0.003815 0.004622 0.004883 9.14759 1.89862 0.67748 0.002718 -0.000006 -0.002157 13.27077 2.67743 1.62269 -0.008211 -0.002965 -0.000329 0.47741 1.84687 12.93585 -0.014994 0.004838 0.009288 8.93280 4.07690 1.17421 -0.000528 -0.000220 0.001612 7.02998 5.25260 2.24518 -0.010601 0.006784 -0.011854 8.51430 4.13521 6.12349 -0.000161 0.002044 -0.008777 10.40517 2.90612 5.04276 -0.003656 0.005581 -0.003188 7.25447 9.10224 7.24422 -0.010595 -0.010494 -0.003130 3.14424 6.14086 7.18890 0.006593 0.008595 0.002150 1.11100 10.13244 9.32012 -0.007840 -0.007932 -0.004546 13.42018 12.12705 9.97242 -0.005482 0.000349 0.000408 3.58519 0.31143 11.57629 -0.002593 0.000277 -0.000110 4.75171 11.66464 11.06230 -0.014255 -0.001190 -0.004043 13.25416 3.36864 11.25865 0.001433 -0.001787 0.011837 11.51829 3.43739 9.47829 -0.011504 -0.004847 0.005304 1.17405 5.00195 6.95150 -0.002663 -0.001976 -0.006114 2.91996 4.37950 8.58930 -0.011961 -0.006957 -0.000745 11.81376 7.27667 3.75469 -0.006149 -0.001233 0.019862 9.74233 8.43179 8.25769 0.002139 -0.000401 -0.011330 7.79954 10.64153 2.47123 -0.000767 -0.010922 -0.001325 6.38615 12.54115 1.74018 0.005159 -0.000903 0.007320 7.85852 1.43181 5.02232 0.001934 -0.005103 -0.001709 9.28391 12.99506 5.76102 -0.001005 -0.001303 0.004479 4.03194 2.71966 3.05758 0.003947 0.004782 0.014626 2.84037 3.46063 0.98956 0.008552 -0.006899 0.006739 5.85771 1.52631 12.12483 -0.011147 -0.002589 0.002668 7.06462 0.85382 0.62157 0.005299 -0.002311 -0.002604 11.29975 6.61598 10.40547 0.001680 -0.001470 0.000050 3.73966 2.86453 12.28763 -0.006102 -0.001207 0.000674 ----------------------------------------------------------------------------------- total drift: -0.011275 -0.033100 0.069514 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6292509405 eV energy without entropy= -1428.6781700211 energy(sigma->0) = -1428.64555730 d Force = 0.2501373E-03[-0.426E-04, 0.543E-03] d Energy = 0.3299188E-03-0.798E-04 d Force =-0.1518742E+01[-0.152E+01,-0.152E+01] d Ewald =-0.1518741E+01-0.158E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.2789461E-03 (-0.1076105E-01) number of electron 692.0000070 magnetization augmentation part 29.5106580 magnetization free energy = -0.142862952846E+04 energy without entropy= -0.142867838714E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 2) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) :-0.1887449E-03 (-0.2374298E-03) number of electron 692.0000070 magnetization augmentation part 29.5107302 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9352 0.9352 free energy = -0.142862971720E+04 energy without entropy= -0.142867864397E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 3) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) : 0.1318495E-04 (-0.6231477E-05) number of electron 692.0000070 magnetization augmentation part 29.5106520 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4351 0.9601 1.9101 free energy = -0.142862970402E+04 energy without entropy= -0.142867858602E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 4) --------------------------------------- eigenvalue-minimisations : 788 total energy-change (2. order) :-0.6561459E-07 (-0.3003040E-05) number of electron 692.0000070 magnetization augmentation part 29.5106520 magnetization free energy = -0.142862970408E+04 energy without entropy= -0.142867861618E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2454 3 -55.2640 4 -57.1751 5 -55.1109 6 -55.3137 7 -55.3294 8 -55.2142 9 -57.2526 10 -57.2731 11 -55.3628 12 -54.4457 13 -54.3274 14 -55.8772 15 -54.3787 16 -54.4957 17 -55.6870 18 -54.2647 19 -54.3668 20 -55.4073 21 -54.4207 22 -54.2581 23 -57.4285 24 -55.5383 25 -55.5349 26 -57.4711 27 -55.4389 28 -55.5444 29 -55.5094 30 -55.3573 31 -57.4051 32 -57.4512 33 -55.3241 34 -54.1330 35 -54.0830 36 -55.4450 37 -53.8922 38 -54.1537 39 -55.5859 40 -54.1509 41 -54.3211 42 -55.2696 43 -54.2824 44 -54.1426 45 -57.3193 46 -55.3458 47 -55.4266 48 -57.3127 49 -55.2941 50 -55.4982 51 -55.2674 52 -55.2133 53 -56.9542 54 -57.5100 55 -55.3806 56 -54.2123 57 -54.3042 58 -55.7124 59 -54.1851 60 -54.2831 61 -55.9922 62 -54.4002 63 -54.5716 64 -55.4154 65 -54.6759 66 -54.5166 67 -57.2306 68 -55.4012 69 -55.4008 70 -57.2917 71 -55.2413 72 -55.3437 73 -55.3942 74 -55.3237 75 -57.3323 76 -57.1759 77 -55.3191 78 -54.1834 79 -54.2382 80 -55.7617 81 -54.1495 82 -54.1991 83 -56.4653 84 -55.0508 85 -55.0420 86 -56.0571 87 -55.1962 88 -54.6336 89 -57.8839 90 -55.6137 91 -55.6202 92 -57.7315 93 -55.4270 94 -55.4545 95 -55.4362 96 -55.4151 97 -57.3611 98 -57.3080 99 -55.4611 100 -54.5562 101 -54.4424 102 -55.8790 103 -54.3253 104 -54.5318 105 -55.4782 106 -53.8057 107 -53.8682 108 -53.6670 109 -53.9926 110 -54.0631 111 -70.2751 112 -70.6311 113 -70.9095 114 -70.8774 115 -70.7008 116 -70.5755 117 -70.6063 118 -70.6995 119 -71.2002 120 -70.8107 121 -77.2674 122 -75.8457 123 -75.8205 124 -75.9541 125 -76.0095 126 -76.8727 127 -76.1019 128 -76.1921 129 -76.1448 130 -76.1540 131 -77.3089 132 -76.0989 133 -75.9484 134 -75.5357 135 -75.7669 136 -77.1972 137 -75.8603 138 -76.0274 139 -76.0147 140 -75.8853 141 -77.1500 142 -76.7046 143 -76.4560 144 -76.0746 145 -75.9996 146 -37.9616 147 -38.1221 148 -37.6274 149 -37.6359 150 -37.7619 151 -37.7724 152 -37.4823 153 -37.5191 154 -37.7604 155 -37.6627 156 -38.4109 157 -38.2179 158 -37.2885 159 -37.4165 160 -36.9737 161 -37.2928 162 -37.3396 163 -37.4340 164 -37.5878 165 -37.4516 166 -38.3001 167 -38.1285 168 -37.2476 169 -37.7275 170 -37.4171 171 -37.4441 172 -37.6378 173 -37.7338 174 -38.0393 175 -37.8655 176 -38.1798 177 -38.2702 178 -37.2804 179 -37.6903 180 -37.3843 181 -37.2081 182 -37.8906 183 -38.1210 184 -38.1963 185 -37.7497 186 -38.3361 187 -38.3719 188 -37.7136 189 -37.7564 190 -37.6092 191 -37.8242 192 -36.9021 193 -37.0605 194 -37.3397 195 -37.5925 196 -39.8467 197 -36.8202 E-fermi : -0.4043 XC(G=0): -7.3465 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9971 2.00000 2 -22.6739 2.00000 3 -22.6639 2.00000 4 -22.6261 2.00000 5 -22.6211 2.00000 6 -22.5760 2.00000 7 -22.5760 2.00000 8 -22.5415 2.00000 9 -22.4742 2.00000 10 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-0.001169 0.002050 12.04734 5.03852 7.38219 0.000746 -0.000838 0.002081 9.30209 10.57095 4.69682 0.010747 -0.010164 0.000321 3.79597 11.10957 6.74533 0.001664 0.004730 0.008366 12.19468 4.85779 12.18468 -0.002135 -0.003716 -0.002374 12.54669 8.97264 10.14074 -0.000276 -0.001523 0.000358 3.07654 6.25943 2.48169 -0.001630 0.001479 0.004065 3.32332 10.49532 0.61568 0.004181 0.009635 0.002018 12.27065 11.47804 12.74176 0.007252 0.005521 0.004000 7.73827 1.04132 10.27222 -0.005437 0.000007 0.002426 4.82244 3.83018 8.01192 0.007657 0.002059 0.003560 9.76327 5.74791 13.33542 -0.000643 0.003809 0.002724 6.52484 8.43781 11.40965 0.000668 0.001144 -0.000589 10.91832 2.77993 2.58574 0.004034 0.001940 0.004739 11.93034 11.29577 5.08566 -0.003070 -0.000741 0.001665 1.51259 1.26113 4.62352 -0.005914 -0.005506 0.000708 10.34287 13.31611 10.35037 -0.001888 -0.001165 -0.005594 2.28825 3.68460 11.03572 0.012305 -0.005730 0.012837 1.22559 0.99789 10.88633 -0.004067 -0.003551 -0.004442 4.71051 4.42222 5.13874 -0.010484 -0.009265 -0.004753 8.17979 7.44094 4.90399 -0.003054 -0.001364 -0.000542 2.02326 8.07935 9.19223 -0.000345 0.000999 -0.000955 5.92091 10.59907 9.40107 0.005320 0.006151 -0.000392 6.22411 1.45055 3.15126 -0.003443 0.004703 0.007244 10.53757 5.67853 9.06115 0.002625 0.004500 0.003625 13.03937 4.89094 5.25275 0.003513 -0.004668 -0.010717 8.77413 10.88207 6.96432 -0.002163 0.003216 0.003379 10.23699 9.67271 2.74832 -0.004656 0.006861 0.009496 1.36261 9.90717 11.98544 0.002724 -0.008797 0.005814 1.03893 5.27178 0.49644 0.002205 0.010191 0.000062 5.22405 10.37187 2.43267 -0.004612 -0.001795 0.002980 5.39480 11.63239 4.56603 -0.006644 -0.008072 -0.001720 2.21555 9.23707 6.21892 -0.002572 0.004878 0.001582 2.05630 7.96640 4.08677 -0.003282 0.003815 0.005902 6.50960 11.58175 6.73747 0.000508 -0.004188 -0.000864 7.52753 0.09589 7.76437 -0.003750 -0.000887 0.002300 3.61466 1.72666 8.55283 -0.001841 -0.002114 0.001415 2.58977 13.15643 7.53141 -0.009802 -0.001007 0.002200 5.40168 6.20723 9.70950 0.009271 0.001095 0.001806 8.91926 3.29747 11.93931 -0.007312 0.006544 0.001134 10.26942 7.70273 0.78619 0.001154 0.004333 -0.001257 12.01435 9.43728 0.88575 0.001824 0.002338 0.001106 10.19438 11.48330 11.10327 0.006064 0.003709 -0.008503 8.45840 9.73641 10.96610 0.005024 0.002848 -0.005301 1.25471 11.84250 0.15058 0.003572 -0.000875 0.000041 1.80910 12.53327 2.47269 0.002902 -0.000988 -0.001468 11.07284 13.07509 3.27828 -0.003042 0.003790 0.004452 10.52048 12.28518 1.00402 0.003058 0.002291 -0.001671 1.48185 1.82344 7.65203 0.003275 0.000055 0.005196 10.91139 12.23452 7.74423 -0.001329 -0.000061 -0.000544 9.79949 1.11550 11.97720 -0.002928 0.000992 -0.001596 9.14751 1.89903 0.67737 0.002358 -0.000226 -0.002547 13.27060 2.67739 1.62258 -0.002927 -0.001132 0.003572 0.47704 1.84674 12.93577 -0.005550 0.003995 0.006083 8.93250 4.07683 1.17404 -0.000406 0.000465 -0.006097 7.02938 5.25221 2.24485 -0.005900 0.003966 -0.006864 8.51376 4.13554 6.12323 0.000975 0.001484 -0.004116 10.40474 2.90662 5.04279 -0.000702 0.003797 -0.002782 7.25406 9.10208 7.24401 -0.005643 -0.006688 -0.003275 3.14419 6.14064 7.18875 -0.000406 0.003889 0.001926 1.11063 10.13203 9.31983 -0.004353 -0.003724 -0.002292 13.41984 12.12670 9.97254 -0.004972 0.000308 0.000227 3.58499 0.31100 11.57626 -0.003078 -0.000528 -0.000692 4.75143 11.66418 11.06190 -0.009827 -0.001643 -0.002625 13.25464 3.36856 11.25877 0.003111 -0.002854 0.005438 11.51821 3.43766 9.47871 0.002340 -0.002971 0.002679 1.17384 5.00171 6.95098 -0.006618 -0.008417 0.004815 2.92000 4.37875 8.58849 -0.010133 -0.006171 -0.001588 11.81368 7.27638 3.75488 -0.004059 -0.002129 0.013702 9.74250 8.43169 8.25799 0.000166 0.000616 -0.007131 7.79932 10.64153 2.47137 0.000197 -0.003132 0.004005 6.38640 12.54133 1.74027 0.000707 -0.002278 0.000558 7.85876 1.43176 5.02225 0.002119 0.002529 0.003055 9.28375 12.99505 5.76125 0.000816 -0.000634 0.007020 4.03248 2.72010 3.05807 0.003552 0.005173 0.013154 2.84065 3.46078 0.99005 0.003885 -0.004345 0.008220 5.85692 1.52592 12.12473 -0.010168 -0.003571 0.001945 7.06426 0.85360 0.62140 0.005351 -0.002163 -0.003202 11.29986 6.61571 10.40570 0.001795 -0.001079 -0.000193 3.73909 2.86429 12.28782 -0.005322 -0.002166 0.005572 ----------------------------------------------------------------------------------- total drift: -0.015994 -0.032772 0.067749 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6297040843 eV energy without entropy= -1428.6786161767 energy(sigma->0) = -1428.64600812 d Force = 0.4020024E-03[ 0.285E-03, 0.519E-03] d Energy = 0.4531438E-03-0.511E-04 d Force =-0.3519724E+00[-0.352E+00,-0.352E+00] d Ewald =-0.3519722E+00-0.212E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000453 1 .order -0.000402 -0.000519 -0.000285 (g-gl).g = 0.189E-02 g.g = 0.281E-02 gl.gl = 0.199E-02 g(Force) = 0.281E-02 g(Stress)= 0.000E+00 ortho =-0.118E-03 gamma = 0.94802 trial = 0.19255 opt step = 0.27418 (harmonic = 0.42624) maximal distance =0.00121092 next E = -1428.629768 (d E = -0.00052) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.7603679E-04 (-0.1927642E-02) number of electron 692.0000069 magnetization augmentation part 29.5106530 magnetization free energy = -0.142862978006E+04 energy without entropy= -0.142867860409E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 2) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) :-0.3337434E-04 (-0.4236133E-04) number of electron 692.0000069 magnetization augmentation part 29.5107068 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9343 0.9343 free energy = -0.142862981343E+04 energy without entropy= -0.142867868518E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 3) --------------------------------------- eigenvalue-minimisations : 580 total energy-change (2. order) : 0.2342560E-05 (-0.1047190E-05) number of electron 692.0000069 magnetization augmentation part 29.5107068 magnetization free energy = -0.142862981109E+04 energy without entropy= -0.142867865094E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2457 3 -55.2641 4 -57.1749 5 -55.1109 6 -55.3137 7 -55.3293 8 -55.2145 9 -57.2524 10 -57.2735 11 -55.3635 12 -54.4461 13 -54.3279 14 -55.8776 15 -54.3795 16 -54.4961 17 -55.6874 18 -54.2645 19 -54.3668 20 -55.4072 21 -54.4206 22 -54.2578 23 -57.4288 24 -55.5383 25 -55.5349 26 -57.4707 27 -55.4389 28 -55.5442 29 -55.5093 30 -55.3575 31 -57.4050 32 -57.4510 33 -55.3244 34 -54.1328 35 -54.0830 36 -55.4453 37 -53.8924 38 -54.1536 39 -55.5863 40 -54.1513 41 -54.3214 42 -55.2697 43 -54.2819 44 -54.1421 45 -57.3194 46 -55.3457 47 -55.4265 48 -57.3128 49 -55.2938 50 -55.4982 51 -55.2677 52 -55.2134 53 -56.9543 54 -57.5100 55 -55.3811 56 -54.2128 57 -54.3046 58 -55.7125 59 -54.1851 60 -54.2830 61 -55.9923 62 -54.4003 63 -54.5716 64 -55.4154 65 -54.6755 66 -54.5161 67 -57.2307 68 -55.4013 69 -55.4007 70 -57.2913 71 -55.2411 72 -55.3436 73 -55.3945 74 -55.3241 75 -57.3322 76 -57.1754 77 -55.3191 78 -54.1837 79 -54.2385 80 -55.7617 81 -54.1492 82 -54.1988 83 -56.4651 84 -55.0507 85 -55.0420 86 -56.0577 87 -55.1961 88 -54.6340 89 -57.8845 90 -55.6134 91 -55.6201 92 -57.7311 93 -55.4269 94 -55.4543 95 -55.4363 96 -55.4153 97 -57.3608 98 -57.3077 99 -55.4605 100 -54.5557 101 -54.4417 102 -55.8785 103 -54.3248 104 -54.5318 105 -55.4772 106 -53.8055 107 -53.8681 108 -53.6659 109 -53.9923 110 -54.0625 111 -70.2745 112 -70.6319 113 -70.9103 114 -70.8778 115 -70.7007 116 -70.5751 117 -70.6070 118 -70.6991 119 -71.1995 120 -70.8104 121 -77.2685 122 -75.8469 123 -75.8195 124 -75.9536 125 -76.0103 126 -76.8741 127 -76.1030 128 -76.1905 129 -76.1449 130 -76.1538 131 -77.3085 132 -76.0993 133 -75.9480 134 -75.5368 135 -75.7665 136 -77.1959 137 -75.8615 138 -76.0262 139 -76.0153 140 -75.8843 141 -77.1505 142 -76.7061 143 -76.4554 144 -76.0750 145 -75.9985 146 -37.9619 147 -38.1224 148 -37.6273 149 -37.6356 150 -37.7607 151 -37.7732 152 -37.4819 153 -37.5188 154 -37.7599 155 -37.6618 156 -38.4117 157 -38.2192 158 -37.2884 159 -37.4167 160 -36.9739 161 -37.2931 162 -37.3397 163 -37.4344 164 -37.5865 165 -37.4508 166 -38.2990 167 -38.1282 168 -37.2495 169 -37.7274 170 -37.4180 171 -37.4452 172 -37.6391 173 -37.7326 174 -38.0396 175 -37.8652 176 -38.1804 177 -38.2716 178 -37.2802 179 -37.6905 180 -37.3837 181 -37.2085 182 -37.8898 183 -38.1190 184 -38.1945 185 -37.7499 186 -38.3370 187 -38.3729 188 -37.7119 189 -37.7573 190 -37.6101 191 -37.8245 192 -36.9022 193 -37.0610 194 -37.3398 195 -37.5920 196 -39.8467 197 -36.8196 E-fermi : -0.4041 XC(G=0): -7.3465 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9985 2.00000 2 -22.6736 2.00000 3 -22.6649 2.00000 4 -22.6256 2.00000 5 -22.6209 2.00000 6 -22.5768 2.00000 7 -22.5757 2.00000 8 -22.5412 2.00000 9 -22.4746 2.00000 10 -22.4481 2.00000 11 -22.4069 2.00000 12 -22.4032 2.00000 13 -22.3507 2.00000 14 -22.2945 2.00000 15 -22.2278 2.00000 16 -22.1018 2.00000 17 -22.0848 2.00000 18 -21.9856 2.00000 19 -21.9352 2.00000 20 -21.9023 2.00000 21 -21.8816 2.00000 22 -21.8680 2.00000 23 -21.7992 2.00000 24 -21.7443 2.00000 25 -21.5034 2.00000 26 -20.2847 2.00000 27 -19.9532 2.00000 28 -19.8904 2.00000 29 -19.8804 2.00000 30 -19.7749 2.00000 31 -19.7405 2.00000 32 -19.7345 2.00000 33 -19.6977 2.00000 34 -19.6515 2.00000 35 -19.3844 2.00000 36 -18.1699 2.00000 37 -18.1041 2.00000 38 -17.9792 2.00000 39 -17.9338 2.00000 40 -17.7575 2.00000 41 -17.2885 2.00000 42 -17.1352 2.00000 43 -17.1195 2.00000 44 -16.9814 2.00000 45 -16.9083 2.00000 46 -16.8498 2.00000 47 -16.7680 2.00000 48 -16.6908 2.00000 49 -16.5936 2.00000 50 -16.4122 2.00000 51 -16.0269 2.00000 52 -15.9577 2.00000 53 -15.8630 2.00000 54 -15.7563 2.00000 55 -15.6275 2.00000 56 -15.3667 2.00000 57 -15.2792 2.00000 58 -15.2541 2.00000 59 -15.0710 2.00000 60 -15.0136 2.00000 61 -14.9961 2.00000 62 -14.7875 2.00000 63 -14.7574 2.00000 64 -14.7267 2.00000 65 -14.4260 2.00000 66 -14.3418 2.00000 67 -14.2915 2.00000 68 -14.2235 2.00000 69 -14.1994 2.00000 70 -14.1795 2.00000 71 -14.0905 2.00000 72 -14.0297 2.00000 73 -13.9920 2.00000 74 -13.9751 2.00000 75 -13.9302 2.00000 76 -13.8705 2.00000 77 -13.7153 2.00000 78 -13.6544 2.00000 79 -13.4939 2.00000 80 -13.3886 2.00000 81 -13.0465 2.00000 82 -12.9242 2.00000 83 -12.8905 2.00000 84 -12.7887 2.00000 85 -12.6650 2.00000 86 -12.5710 2.00000 87 -12.5527 2.00000 88 -12.5093 2.00000 89 -12.4497 2.00000 90 -12.2892 2.00000 91 -12.1743 2.00000 92 -12.0055 2.00000 93 -11.9704 2.00000 94 -11.7482 2.00000 95 -11.7039 2.00000 96 -11.6250 2.00000 97 -11.4691 2.00000 98 -11.4544 2.00000 99 -11.3298 2.00000 100 -11.2096 2.00000 101 -11.1701 2.00000 102 -11.0733 2.00000 103 -11.0461 2.00000 104 -10.9957 2.00000 105 -10.9797 2.00000 106 -10.9002 2.00000 107 -10.8358 2.00000 108 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-7.6272 2.00000 158 -7.5762 2.00000 159 -7.5314 2.00000 160 -7.4266 2.00000 161 -7.3952 2.00000 162 -7.3458 2.00000 163 -7.3007 2.00000 164 -7.2175 2.00000 165 -7.1938 2.00000 166 -7.1586 2.00000 167 -7.1435 2.00000 168 -7.1226 2.00000 169 -7.1185 2.00000 170 -7.1036 2.00000 171 -7.0542 2.00000 172 -7.0321 2.00000 173 -7.0198 2.00000 174 -7.0041 2.00000 175 -6.9636 2.00000 176 -6.9361 2.00000 177 -6.9123 2.00000 178 -6.8892 2.00000 179 -6.8546 2.00000 180 -6.8240 2.00000 181 -6.8160 2.00000 182 -6.7985 2.00000 183 -6.7493 2.00000 184 -6.7418 2.00000 185 -6.6915 2.00000 186 -6.6851 2.00000 187 -6.6612 2.00000 188 -6.6377 2.00000 189 -6.5906 2.00000 190 -6.5711 2.00000 191 -6.5242 2.00000 192 -6.4803 2.00000 193 -6.4624 2.00000 194 -6.4413 2.00000 195 -6.3978 2.00000 196 -6.3847 2.00000 197 -6.3790 2.00000 198 -6.3580 2.00000 199 -6.3372 2.00000 200 -6.2949 2.00000 201 -6.2706 2.00000 202 -6.2264 2.00000 203 -6.1960 2.00000 204 -6.1800 2.00000 205 -6.1458 2.00000 206 -6.1252 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 -3814.38628 120.35591 -2873.51808 -160.22742 2273.35434 1148.99863 Hartree 6022.58097 9693.16497 6575.59914 -295.79118 1164.16448 223.36085 E(xc) -2772.73378 -2774.47674 -2771.95263 1.04809 5.79515 4.95348 Local -10842.55420-18536.01209-12385.97428 483.94267 -3365.85753 -1291.51477 n-local -1259.75689 -1258.76854 -1258.19322 -8.25061 0.16649 -5.25198 augment 137.11348 139.32373 140.84293 -0.37920 2.26829 0.22456 Kinetic 11613.92044 11704.40034 11658.84243 -18.24303 -81.22924 -76.36029 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.0018801 -16.1980359 -18.5393240 2.0993175 -1.3380150 4.4104870 in kB -13.0449090 -10.5641022 -12.0910532 1.3691416 -0.8726322 2.8764497 external 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.5394354E-04 (-0.7630538E-02) number of electron 692.0000068 magnetization augmentation part 29.5106690 magnetization free energy = -0.142862975949E+04 energy without entropy= -0.142867851357E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 2) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) :-0.1268487E-03 (-0.1628442E-03) number of electron 692.0000068 magnetization augmentation part 29.5107521 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9641 0.9641 free energy = -0.142862988633E+04 energy without entropy= -0.142867868502E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 3) --------------------------------------- eigenvalue-minimisations : 916 total energy-change (2. order) : 0.9790128E-05 (-0.4260247E-05) number of electron 692.0000068 magnetization augmentation part 29.5107521 magnetization free energy = -0.142862987654E+04 energy without entropy= -0.142867863566E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2457 3 -55.2643 4 -57.1746 5 -55.1108 6 -55.3136 7 -55.3294 8 -55.2145 9 -57.2524 10 -57.2742 11 -55.3647 12 -54.4469 13 -54.3290 14 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augmentation occupancy for first ion, spin component: 1 9.126 -4.358 -0.453 -0.032 -0.312 -0.106 -0.004 -0.069 -4.358 2.233 0.286 0.053 0.239 0.067 0.003 0.045 -0.453 0.286 1.887 -0.198 0.247 0.204 -0.039 0.035 -0.032 0.053 -0.198 1.401 0.209 -0.039 0.119 0.027 -0.312 0.239 0.247 0.209 1.523 0.035 0.027 0.130 -0.106 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006 -0.004 0.003 -0.039 0.119 0.027 -0.006 0.011 0.003 -0.069 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 -3814.98847 120.38517 -2872.64632 -159.94839 2273.31502 1149.81975 Hartree 6022.45900 9693.21597 6575.98095 -295.68347 1164.20484 223.83585 E(xc) -2772.73599 -2774.47708 -2771.94995 1.04865 5.79475 4.95479 Local -10841.91325-18536.08549-12387.15192 483.58211 -3365.87526 -1292.75291 n-local -1259.75632 -1258.77514 -1258.19663 -8.25176 0.16994 -5.24986 augment 137.11428 139.32443 140.84347 -0.37913 2.26834 0.22342 Kinetic 11613.97010 11704.40884 11658.78036 -18.25436 -81.22789 -76.39447 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.0362795 -16.1889122 -18.5256487 2.1136455 -1.3502563 4.4365740 in kB -13.0673438 -10.5581519 -12.0821343 1.3784861 -0.8806157 2.8934632 external PRESSURE = -11.9025433 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 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----------------------------------------------------------------------------------------------- 0.106E+02 0.391E+01 0.597E+02 -.398E-12 0.130E-11 0.391E-13 -.106E+02 -.394E+01 -.597E+02 -.288E-01 0.110E-02 0.492E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.61609 5.98113 11.94208 0.003866 0.018423 -0.003707 0.30559 6.68416 12.54697 -0.004767 -0.000121 0.000341 0.39607 7.95631 11.96333 -0.002453 0.002957 0.001463 12.79019 8.06800 10.92733 0.008094 -0.013116 0.012387 1.31743 8.90187 12.40001 -0.010342 -0.004243 -0.011564 2.12159 8.49126 13.45688 -0.000051 -0.002388 -0.003032 2.04178 7.21153 0.48666 -0.001165 -0.005792 0.000824 1.13819 6.25612 0.03786 -0.009296 -0.006761 -0.005640 2.88310 7.18656 1.71005 0.009618 -0.018201 0.015460 3.01192 9.32419 0.76170 0.003946 -0.006771 -0.003563 3.64743 9.08631 3.13414 -0.002295 -0.004007 0.002823 4.58705 10.10554 3.27383 0.019755 0.013716 -0.007847 4.67954 10.81692 4.47164 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11.63704 -0.009054 0.005203 -0.002926 9.27885 8.56747 12.60643 0.007902 0.005410 -0.001226 10.26257 8.51042 0.06180 0.013451 0.009092 0.006331 11.25400 9.48184 0.10793 -0.010775 -0.007681 0.000544 11.24200 10.53406 12.73389 0.013812 0.001669 -0.002620 10.22601 10.63568 11.78433 -0.012847 -0.008388 -0.006149 9.24635 9.65051 11.71350 0.013427 0.008653 -0.001981 12.58865 11.97357 0.46155 -0.002886 0.009448 0.000292 0.45559 12.10365 0.84361 0.008768 -0.010039 -0.017543 0.76893 12.50119 2.14870 0.005369 0.007589 0.012117 13.20550 12.80368 3.03556 -0.000099 0.003157 0.009557 11.87347 12.78125 2.59945 0.001094 0.003358 0.001371 11.55943 12.35295 1.32573 0.003766 -0.006417 -0.010994 12.54508 12.32569 5.32845 0.004186 0.006215 -0.006221 12.60228 13.03752 6.61015 -0.001244 -0.004218 -0.006129 0.19108 0.48037 6.54729 -0.000406 -0.000591 -0.003102 0.67566 0.53179 5.12340 0.004052 -0.002921 -0.007904 0.61404 1.16613 7.68289 0.006202 0.002067 -0.006555 13.31382 0.96395 8.83118 -0.004633 -0.003011 0.002518 12.14633 0.20586 8.80490 -0.002409 -0.003681 0.003005 11.77736 12.89800 7.71445 -0.002187 -0.002396 -0.006884 11.45135 0.31098 10.09960 0.003115 0.010753 0.012506 0.04508 1.48833 10.24581 -0.002874 0.005498 0.010646 11.91561 1.47408 12.25980 -0.016271 -0.006502 -0.015711 10.56457 1.48876 12.65460 0.015266 0.002747 0.012347 10.19657 1.93603 0.38467 -0.014939 0.005175 -0.002136 11.16614 2.40115 1.27421 0.021805 -0.003286 0.001579 12.51274 2.36134 0.90394 -0.004338 -0.000507 -0.011890 12.88869 1.88999 13.18704 -0.005213 0.001147 0.016769 9.77312 3.39303 3.04291 -0.011871 0.009079 -0.013302 8.81474 4.03811 2.25301 0.001635 -0.007819 0.019375 7.75393 4.71727 2.85989 -0.005091 -0.002773 -0.022471 7.63866 4.75574 4.24766 0.011502 -0.009328 0.011430 8.59247 4.09333 5.03429 -0.013949 0.006995 -0.018825 9.64775 3.41228 4.44018 -0.009752 0.004123 0.025782 5.40788 5.37143 5.42800 0.004742 0.002099 -0.008261 5.13072 6.51057 6.37725 -0.002900 0.000217 -0.004235 6.23869 7.36629 6.36856 0.003538 0.009228 -0.002673 7.18385 6.87994 5.34086 0.005390 0.000340 -0.008503 6.38164 8.44824 7.23403 -0.009783 -0.002099 -0.000716 5.31056 8.65448 8.09160 0.006881 -0.001054 -0.000365 4.15881 7.86593 8.05368 -0.015896 -0.002710 0.003736 4.03683 6.76124 7.20664 -0.000397 0.010843 0.006100 3.15767 8.48593 8.97020 -0.005102 -0.003161 0.000608 5.11116 9.75456 9.06485 -0.019739 -0.004841 0.002337 3.05011 10.77650 10.04644 0.009876 -0.011530 -0.005487 1.68598 10.93171 9.77747 -0.005254 -0.003588 0.000822 1.01809 12.10080 10.13314 0.000817 0.002298 0.001652 1.72362 13.17882 10.67581 -0.002587 -0.001175 0.002686 3.05404 12.98032 11.06031 0.003032 -0.004575 0.001275 3.71048 11.78356 10.77231 -0.008940 -0.000741 -0.000502 1.51015 3.62528 10.07693 0.004299 0.005794 -0.001344 0.10462 3.06404 10.24673 -0.002383 -0.014059 0.002972 12.57495 3.59651 9.26581 -0.026600 -0.018996 0.037202 12.96810 4.30548 8.18290 0.013789 0.023535 -0.038617 0.90536 4.52183 7.89291 0.005234 0.010288 -0.019190 1.86728 4.16910 8.77560 0.005986 -0.005384 -0.010767 11.08466 5.87900 7.97854 0.017441 -0.003567 -0.041444 10.87377 7.00013 7.05737 -0.005823 0.011556 0.012129 11.51322 6.70841 5.84358 -0.003561 0.006241 -0.014930 12.29679 5.46175 6.03206 -0.001683 -0.002768 0.010451 11.38502 7.52961 4.72542 -0.010974 0.006129 0.012008 10.62795 8.67768 4.93865 -0.000617 0.006433 -0.011478 10.10791 9.01496 6.19015 0.000576 -0.004988 0.002177 10.19023 8.18350 7.29556 -0.000809 0.004682 -0.014302 9.32924 10.26169 6.06083 -0.002879 0.007473 0.011730 10.09353 9.65844 3.95637 0.002888 -0.013811 0.007533 8.61108 11.69018 4.17436 -0.005979 0.008830 -0.005966 7.82224 11.58029 3.02508 -0.005424 -0.005663 -0.014096 7.03605 12.65468 2.60673 0.011608 0.008814 0.014975 7.04087 0.37278 3.35137 0.008356 -0.024967 -0.006681 7.87240 0.49453 4.47027 0.003731 -0.000500 -0.003752 8.65793 12.90200 4.87653 0.006653 -0.011582 0.001207 5.59258 1.73065 1.95288 -0.001685 0.009787 0.002195 4.40886 2.46531 2.06711 0.008975 -0.009246 0.009790 3.75585 2.87205 0.90720 -0.009699 0.010482 -0.034282 4.26486 2.54277 13.18494 0.020575 -0.015218 0.007565 5.44666 1.80610 13.09545 -0.023206 0.014002 -0.008995 6.12957 1.40649 0.70521 -0.002719 -0.003780 0.002188 12.07889 6.87127 11.02169 0.005087 -0.014344 0.008029 3.38464 8.50459 1.86270 0.001353 0.013907 0.015919 6.18976 2.14992 8.89501 0.005058 -0.000173 0.010278 8.41923 7.44968 12.40283 -0.000382 0.000278 -0.002218 13.38137 13.01923 4.43449 -0.000024 0.001594 0.002907 12.27567 1.05586 10.94381 -0.006743 -0.003200 -0.013123 6.71779 5.62875 4.91706 -0.011345 -0.001113 0.006304 3.75571 9.65618 9.50476 -0.002137 -0.003157 0.000792 12.04712 5.03845 7.38243 0.007639 -0.008745 0.005622 9.30192 10.57105 4.69681 0.017496 -0.025018 0.018394 3.79616 11.11022 6.74580 -0.007145 -0.016575 -0.008294 12.19499 4.85744 12.18500 -0.002278 -0.006406 -0.001443 12.54687 8.97218 10.14083 -0.000682 0.002550 -0.002657 3.07642 6.25976 2.48249 -0.005520 0.017008 -0.007707 3.32367 10.49528 0.61560 0.006925 0.015230 0.002355 12.27140 11.47804 12.74172 0.006528 0.004213 0.000648 7.73752 1.04124 10.27326 -0.004003 -0.005153 0.004914 4.82301 3.83047 8.01164 0.019939 -0.002300 0.013329 9.76349 5.74816 13.33541 -0.001035 0.006760 0.002851 6.52571 8.43836 11.40835 0.006244 -0.004134 0.000332 10.91807 2.78046 2.58569 0.011999 -0.005233 -0.002556 11.93036 11.29588 5.08539 -0.006532 -0.006307 -0.000574 1.51292 1.26086 4.62378 -0.005670 -0.005508 0.002826 10.34246 13.31644 10.35015 -0.001271 -0.000119 -0.005872 2.28921 3.68354 11.03492 0.001376 -0.007979 -0.002380 1.22526 0.99730 10.88647 -0.002524 -0.000294 -0.002733 4.71010 4.42206 5.13847 -0.008717 -0.006951 -0.005632 8.17975 7.44066 4.90410 -0.008259 -0.003906 0.002309 2.02281 8.07910 9.19207 0.010672 0.002838 -0.004595 5.92040 10.59905 9.40051 0.006995 0.008403 -0.001856 6.22480 1.45092 3.15121 -0.008655 0.010098 0.003624 10.53771 5.67852 9.06116 -0.012706 -0.000415 0.034823 13.03914 4.89039 5.25297 -0.003271 0.000754 -0.006696 8.77416 10.88214 6.96466 0.004182 -0.004861 -0.005742 10.23669 9.67222 2.74867 -0.003825 0.006797 0.000171 1.36291 9.90694 11.98545 0.002725 -0.005493 0.004754 1.03890 5.27182 0.49693 0.002682 0.010093 0.001540 5.22414 10.37195 2.43284 -0.006830 -0.002661 0.006437 5.39500 11.63240 4.56647 -0.009289 -0.011606 -0.003215 2.21519 9.23752 6.21933 0.007156 0.008058 -0.011328 2.05612 7.96722 4.08695 -0.007889 -0.000542 0.005824 6.50987 11.58195 6.73783 -0.000415 -0.003080 -0.000514 7.52778 0.09626 7.76478 -0.007743 -0.002116 0.001445 3.61502 1.72712 8.55323 -0.000295 -0.006466 -0.000961 2.58989 13.15681 7.53181 -0.004037 -0.000582 0.002133 5.40276 6.20767 9.70876 0.003780 0.005393 -0.002015 8.91874 3.29750 11.94003 0.000184 0.001859 0.006280 10.26909 7.70331 0.78647 0.000296 0.003736 -0.001357 12.01429 9.43756 0.88609 0.001121 0.003403 0.000423 10.19531 11.48303 11.10239 0.007185 0.002179 -0.006223 8.45936 9.73632 10.96538 0.003548 0.001960 -0.006694 1.25536 11.84253 0.15064 0.002693 -0.000976 0.001104 1.80947 12.53316 2.47306 0.004510 -0.001034 -0.002261 11.07315 13.07537 3.27798 0.001616 0.001984 -0.000672 10.52118 12.28562 1.00345 0.005213 0.002077 -0.000613 1.48223 1.82301 7.65221 -0.004502 -0.005870 0.005408 10.91099 12.23442 7.74416 0.003378 0.003942 -0.000850 9.79918 1.11606 11.97700 -0.011313 -0.003593 -0.009716 9.14742 1.89956 0.67722 0.002129 -0.000559 -0.002834 13.27038 2.67733 1.62244 0.003910 0.001211 0.008770 0.47656 1.84657 12.93568 0.006452 0.002834 0.002069 8.93212 4.07673 1.17383 -0.000281 0.001253 -0.015666 7.02863 5.25173 2.24443 0.000172 0.000324 -0.000314 8.51306 4.13597 6.12289 0.002561 0.000722 0.002006 10.40418 2.90725 5.04282 0.003038 0.001517 -0.002264 7.25355 9.10187 7.24374 0.000626 -0.001801 -0.003371 3.14414 6.14036 7.18855 -0.008994 -0.001858 0.001746 1.11015 10.13150 9.31946 0.000038 0.001571 0.000694 13.41941 12.12625 9.97271 -0.004321 0.000327 0.000089 3.58474 0.31044 11.57622 -0.003553 -0.001323 -0.001194 4.75108 11.66360 11.06139 -0.004157 -0.002233 -0.000740 13.25524 3.36845 11.25893 0.005137 -0.004235 -0.002299 11.51811 3.43800 9.47925 0.019730 -0.000516 -0.000721 1.17357 5.00142 6.95032 -0.011555 -0.016572 0.018652 2.92006 4.37780 8.58747 -0.008029 -0.005329 -0.002783 11.81357 7.27602 3.75512 -0.001391 -0.003239 0.005893 9.74272 8.43155 8.25838 -0.002302 0.001929 -0.001832 7.79905 10.64153 2.47154 0.001305 0.006721 0.010853 6.38672 12.54156 1.74039 -0.005574 -0.004334 -0.008276 7.85908 1.43169 5.02215 0.002550 0.012606 0.009599 9.28356 12.99503 5.76155 0.003015 0.000313 0.010183 4.03318 2.72066 3.05870 0.002532 0.005901 0.011738 2.84101 3.46097 0.99068 -0.001809 -0.001382 0.010249 5.85592 1.52541 12.12461 -0.008670 -0.004807 0.001295 7.06381 0.85331 0.62118 0.006314 -0.002132 -0.004220 11.30000 6.61538 10.40601 0.001872 -0.000464 -0.000385 3.73836 2.86398 12.28806 -0.005205 -0.002720 0.010381 ----------------------------------------------------------------------------------- total drift: -0.021327 -0.030270 0.046511 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6298765448 eV energy without entropy= -1428.6786356592 energy(sigma->0) = -1428.64612958 d Force = 0.7142395E-04[-0.307E-04, 0.174E-03] d Energy = 0.6545758E-04 0.597E-05 d Force =-0.2987878E+00[-0.299E+00,-0.299E+00] d Ewald =-0.2987889E+00 0.109E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1106607E-03 (-0.1433191E-01) number of electron 692.0000065 magnetization augmentation part 29.5104943 magnetization free energy = -0.142862999700E+04 energy without entropy= -0.142867874340E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 2) --------------------------------------- eigenvalue-minimisations : 988 total energy-change (2. order) :-0.2281194E-03 (-0.2931899E-03) number of electron 692.0000065 magnetization augmentation part 29.5104384 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0042 1.0042 free energy = -0.142863022512E+04 energy without entropy= -0.142867896679E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 3) --------------------------------------- eigenvalue-minimisations : 1068 total energy-change (2. order) : 0.1612933E-04 (-0.7907149E-05) number of electron 692.0000065 magnetization augmentation part 29.5104498 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5068 0.9840 2.0295 free energy = -0.142863020899E+04 energy without entropy= -0.142867896022E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 4) --------------------------------------- eigenvalue-minimisations : 852 total energy-change (2. order) :-0.7647832E-06 (-0.3442691E-05) number of electron 692.0000065 magnetization augmentation part 29.5104498 magnetization free energy = -0.142863020975E+04 energy without entropy= -0.142867892833E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1546 2 -55.2461 3 -55.2648 4 -57.1751 5 -55.1112 6 -55.3144 7 -55.3301 8 -55.2145 9 -57.2535 10 -57.2748 11 -55.3656 12 -54.4478 13 -54.3298 14 -55.8797 15 -54.3819 16 -54.4975 17 -55.6875 18 -54.2643 19 -54.3664 20 -55.4064 21 -54.4201 22 -54.2575 23 -57.4293 24 -55.5380 25 -55.5343 26 -57.4702 27 -55.4380 28 -55.5440 29 -55.5091 30 -55.3566 31 -57.4050 32 -57.4507 33 -55.3234 34 -54.1324 35 -54.0830 36 -55.4450 37 -53.8926 38 -54.1529 39 -55.5852 40 -54.1501 41 -54.3206 42 -55.2690 43 -54.2821 44 -54.1416 45 -57.3191 46 -55.3456 47 -55.4261 48 -57.3114 49 -55.2941 50 -55.4981 51 -55.2675 52 -55.2134 53 -56.9549 54 -57.5100 55 -55.3812 56 -54.2130 57 -54.3046 58 -55.7125 59 -54.1855 60 -54.2827 61 -55.9915 62 -54.3992 63 -54.5704 64 -55.4135 65 -54.6742 66 -54.5150 67 -57.2315 68 -55.4013 69 -55.4009 70 -57.2913 71 -55.2411 72 -55.3437 73 -55.3944 74 -55.3232 75 -57.3320 76 -57.1753 77 -55.3182 78 -54.1829 79 -54.2374 80 -55.7614 81 -54.1489 82 -54.1981 83 -56.4663 84 -55.0523 85 -55.0422 86 -56.0579 87 -55.1959 88 -54.6338 89 -57.8843 90 -55.6137 91 -55.6208 92 -57.7317 93 -55.4273 94 -55.4546 95 -55.4372 96 -55.4152 97 -57.3613 98 -57.3071 99 -55.4607 100 -54.5560 101 -54.4417 102 -55.8792 103 -54.3244 104 -54.5314 105 -55.4780 106 -53.8055 107 -53.8673 108 -53.6657 109 -53.9919 110 -54.0629 111 -70.2754 112 -70.6336 113 -70.9106 114 -70.8775 115 -70.7001 116 -70.5747 117 -70.6079 118 -70.6994 119 -71.2001 120 -70.8105 121 -77.2706 122 -75.8464 123 -75.8193 124 -75.9544 125 -76.0109 126 -76.8718 127 -76.1038 128 -76.1905 129 -76.1449 130 -76.1536 131 -77.3078 132 -76.0991 133 -75.9467 134 -75.5372 135 -75.7660 136 -77.1968 137 -75.8616 138 -76.0262 139 -76.0141 140 -75.8839 141 -77.1526 142 -76.7054 143 -76.4544 144 -76.0752 145 -75.9988 146 -37.9643 147 -38.1244 148 -37.6305 149 -37.6376 150 -37.7598 151 -37.7773 152 -37.4801 153 -37.5181 154 -37.7587 155 -37.6585 156 -38.4145 157 -38.2234 158 -37.2890 159 -37.4151 160 -36.9726 161 -37.2935 162 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-0.009733 8.65798 12.90201 4.87681 0.005016 -0.012337 -0.002142 5.59279 1.73087 1.95313 -0.004382 0.009582 -0.011624 4.40903 2.46558 2.06756 0.010841 -0.010107 0.006488 3.75577 2.87214 0.90753 -0.000589 0.004585 -0.024944 4.26446 2.54245 13.18537 0.012433 -0.007952 -0.004222 5.44606 1.80578 13.09542 -0.019939 0.013109 -0.008156 6.12922 1.40637 0.70495 0.000637 -0.004520 0.018418 12.07914 6.87087 11.02188 0.005391 -0.012385 0.008390 3.38467 8.50490 1.86308 -0.000568 0.011061 0.011678 6.18995 2.15012 8.89523 0.008038 0.000811 0.012035 8.41961 7.45019 12.40265 -0.004284 -0.007988 -0.003602 13.38164 13.01930 4.43461 -0.006025 -0.004528 -0.006438 12.27559 1.05595 10.94361 -0.014861 -0.004439 -0.006979 6.71758 5.62863 4.91665 -0.023771 0.003006 0.012659 3.75535 9.65598 9.50439 0.000892 -0.005016 -0.000327 12.04700 5.03830 7.38270 0.009174 -0.007064 -0.001272 9.30194 10.57089 4.69699 0.012455 -0.021541 0.023125 3.79626 11.11063 6.74614 -0.009419 -0.024344 -0.015091 12.19524 4.85707 12.18527 0.001716 0.004159 -0.003499 12.54702 8.97180 10.14089 0.001897 -0.007766 0.007120 3.07626 6.26023 2.48311 -0.002379 0.007512 -0.001079 3.32405 10.49540 0.61556 0.004410 0.007234 0.002868 12.27215 11.47809 12.74168 0.002480 0.001142 -0.004092 7.73681 1.04111 10.27425 -0.003462 -0.001590 0.001995 4.82373 3.83072 8.01153 0.010273 0.000490 0.005207 9.76367 5.74844 13.33543 -0.001517 0.007738 0.003312 6.52654 8.43881 11.40719 0.000995 -0.000519 0.002176 10.91796 2.78089 2.58562 0.012467 -0.008197 -0.009288 11.93031 11.29591 5.08515 -0.003961 -0.003051 -0.001023 1.51316 1.26057 4.62403 -0.000209 0.000544 -0.000695 10.34207 13.31673 10.34989 0.000950 0.000387 -0.003875 2.29008 3.68252 11.03419 -0.010809 -0.005543 -0.015531 1.22493 0.99677 10.88657 -0.000489 0.004378 -0.000084 4.70965 4.42184 5.13818 -0.001053 0.000188 -0.003976 8.17962 7.44037 4.90421 -0.004665 -0.001638 -0.000343 2.02251 8.07890 9.19188 0.009035 0.001002 -0.003837 5.92001 10.59912 9.40000 -0.004760 -0.004621 -0.005620 6.22533 1.45135 3.15121 -0.006744 0.006637 0.004226 10.53771 5.67850 9.06151 -0.004898 0.001741 0.018132 13.03891 4.88990 5.25309 -0.013154 0.009905 0.003700 8.77422 10.88216 6.96491 0.002148 -0.003878 -0.003493 10.23638 9.67185 2.74899 -0.001861 0.007822 -0.004493 1.36321 9.90669 11.98550 0.002093 -0.000590 0.001966 1.03890 5.27195 0.49739 0.001983 0.005311 0.003705 5.22414 10.37199 2.43305 -0.002916 -0.000737 0.001899 5.39509 11.63229 4.56683 -0.004462 -0.005909 -0.002858 2.21495 9.23800 6.21959 0.006633 0.007800 -0.011576 2.05588 7.96794 4.08717 -0.010698 -0.003792 0.004406 6.51011 11.58210 6.73816 -0.003028 -0.000173 0.000115 7.52793 0.09657 7.76517 -0.006509 -0.002794 0.001038 3.61533 1.72747 8.55357 -0.000381 -0.006759 -0.001134 2.58996 13.15715 7.53219 0.002500 0.000222 0.001592 5.40377 6.20811 9.70807 -0.000465 0.008334 -0.004805 8.91827 3.29756 11.94074 0.005870 -0.002143 0.009521 10.26880 7.70387 0.78670 0.000141 0.003284 -0.001279 12.01426 9.43785 0.88640 -0.001175 0.003890 -0.001641 10.19621 11.48281 11.10153 0.006943 -0.000980 -0.003073 8.46024 9.73626 10.96468 0.004159 0.001187 -0.005765 1.25597 11.84254 0.15071 0.006133 -0.002832 -0.002462 1.80984 12.53304 2.47337 0.007812 -0.000802 -0.001751 11.07345 13.07564 3.27772 0.005433 0.000117 -0.005693 10.52185 12.28604 1.00293 0.006163 0.001468 -0.000649 1.48253 1.82258 7.65242 -0.008461 -0.008466 0.004674 10.91066 12.23438 7.74409 0.005565 0.005776 -0.001546 9.79880 1.11653 11.97671 -0.011459 -0.004321 -0.010339 9.14735 1.90002 0.67706 -0.002851 -0.000989 -0.002076 13.27023 2.67729 1.62241 0.006040 0.001543 0.008614 0.47620 1.84644 12.93561 0.012717 0.002087 -0.000042 8.93178 4.07666 1.17348 -0.000489 0.001173 -0.013722 7.02795 5.25129 2.24406 0.003045 -0.001101 0.002038 8.51247 4.13635 6.12261 0.003131 0.000601 0.001614 10.40372 2.90783 5.04283 0.006150 -0.000591 0.000146 7.25310 9.10167 7.24347 0.003886 0.001097 -0.003142 3.14400 6.14009 7.18839 -0.013545 -0.004770 0.001446 1.10973 10.13104 9.31913 0.002288 0.004798 0.002278 13.41898 12.12585 9.97285 -0.002324 0.000572 -0.000039 3.58448 0.30994 11.57618 -0.003339 -0.002183 -0.001703 4.75072 11.66306 11.06093 -0.000435 -0.002191 0.000566 13.25582 3.36831 11.25905 0.006793 -0.005156 -0.007385 11.51822 3.43829 9.47972 0.018426 -0.001064 0.000078 1.17321 5.00098 6.94991 -0.010900 -0.016186 0.017436 2.92003 4.37690 8.58653 -0.001408 -0.003076 -0.004766 11.81347 7.27566 3.75539 -0.000437 -0.003075 0.001399 9.74288 8.43145 8.25871 -0.003673 0.003120 -0.000234 7.79882 10.64160 2.47181 0.001604 0.010076 0.012368 6.38695 12.54172 1.74041 -0.005702 -0.004137 -0.008547 7.85938 1.43175 5.02216 0.002409 0.016527 0.011595 9.28341 12.99502 5.76192 0.004327 0.000073 0.011060 4.03383 2.72122 3.05938 0.002480 0.005482 0.007959 2.84131 3.46112 0.99135 -0.009505 0.003097 0.009135 5.85494 1.52492 12.12451 -0.008376 -0.004774 0.000280 7.06347 0.85304 0.62094 0.004137 -0.000481 -0.005119 11.30014 6.61508 10.40627 0.002501 -0.000961 -0.000679 3.73766 2.86367 12.28838 -0.001366 -0.005147 0.017188 ----------------------------------------------------------------------------------- total drift: -0.017269 -0.033394 0.070135 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6302097505 eV energy without entropy= -1428.6789283321 energy(sigma->0) = -1428.64644928 d Force = 0.3049485E-03[ 0.204E-03, 0.406E-03] d Energy = 0.3332057E-03-0.283E-04 d Force =-0.2737536E+00[-0.273E+00,-0.274E+00] d Ewald =-0.2737532E+00-0.415E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000333 1 .order -0.000305 -0.000406 -0.000204 (g-gl).g = 0.292E-02 g.g = 0.213E-02 gl.gl = 0.281E-02 g(Force) = 0.213E-02 g(Stress)= 0.000E+00 ortho =-0.188E-03 gamma = 1.04042 trial = 0.21032 opt step = 0.42143 (harmonic = 0.42143) maximal distance =0.00201334 next E = -1428.630284 (d E = -0.00041) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.5363009E-04 (-0.1460283E-01) number of electron 692.0000063 magnetization augmentation part 29.5102548 magnetization free energy = -0.142863015536E+04 energy without entropy= -0.142867885665E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 2) --------------------------------------- eigenvalue-minimisations : 980 total energy-change (2. order) :-0.2481739E-03 (-0.3092809E-03) number of electron 692.0000063 magnetization augmentation part 29.5101948 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9580 0.9580 free energy = -0.142863040353E+04 energy without entropy= -0.142867912704E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 3) --------------------------------------- eigenvalue-minimisations : 1068 total energy-change (2. order) : 0.1704347E-04 (-0.7629344E-05) number of electron 692.0000063 magnetization augmentation part 29.5101976 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4860 0.9797 1.9922 free energy = -0.142863038649E+04 energy without entropy= -0.142867910507E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 4) --------------------------------------- eigenvalue-minimisations : 860 total energy-change (2. order) : 0.9536598E-07 (-0.3518879E-05) number of electron 692.0000063 magnetization augmentation part 29.5101976 magnetization free energy = -0.142863038639E+04 energy without entropy= -0.142867909091E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2466 3 -55.2652 4 -57.1749 5 -55.1115 6 -55.3149 7 -55.3305 8 -55.2147 9 -57.2544 10 -57.2752 11 -55.3663 12 -54.4484 13 -54.3304 14 -55.8805 15 -54.3829 16 -54.4981 17 -55.6874 18 -54.2642 19 -54.3662 20 -55.4060 21 -54.4198 22 -54.2573 23 -57.4291 24 -55.5377 25 -55.5337 26 -57.4701 27 -55.4373 28 -55.5435 29 -55.5087 30 -55.3561 31 -57.4047 32 -57.4505 33 -55.3227 34 -54.1320 35 -54.0828 36 -55.4447 37 -53.8926 38 -54.1524 39 -55.5847 40 -54.1496 41 -54.3204 42 -55.2687 43 -54.2821 44 -54.1413 45 -57.3189 46 -55.3454 47 -55.4257 48 -57.3110 49 -55.2940 50 -55.4978 51 -55.2672 52 -55.2134 53 -56.9550 54 -57.5102 55 -55.3811 56 -54.2131 57 -54.3045 58 -55.7124 59 -54.1855 60 -54.2825 61 -55.9913 62 -54.3991 63 -54.5703 64 -55.4129 65 -54.6737 66 -54.5146 67 -57.2319 68 -55.4014 69 -55.4009 70 -57.2917 71 -55.2410 72 -55.3437 73 -55.3944 74 -55.3229 75 -57.3323 76 -57.1747 77 -55.3177 78 -54.1826 79 -54.2369 80 -55.7613 81 -54.1486 82 -54.1975 83 -56.4670 84 -55.0531 85 -55.0426 86 -56.0585 87 -55.1961 88 -54.6342 89 -57.8841 90 -55.6142 91 -55.6214 92 -57.7323 93 -55.4276 94 -55.4550 95 -55.4377 96 -55.4154 97 -57.3618 98 -57.3068 99 -55.4611 100 -54.5562 101 -54.4419 102 -55.8795 103 -54.3246 104 -54.5315 105 -55.4781 106 -53.8055 107 -53.8668 108 -53.6654 109 -53.9914 110 -54.0628 111 -70.2762 112 -70.6341 113 -70.9102 114 -70.8768 115 -70.7002 116 -70.5749 117 -70.6090 118 -70.7001 119 -71.2022 120 -70.8103 121 -77.2713 122 -75.8456 123 -75.8181 124 -75.9562 125 -76.0107 126 -76.8711 127 -76.1036 128 -76.1911 129 -76.1448 130 -76.1538 131 -77.3068 132 -76.0988 133 -75.9464 134 -75.5376 135 -75.7660 136 -77.1969 137 -75.8619 138 -76.0265 139 -76.0147 140 -75.8820 141 -77.1536 142 -76.7033 143 -76.4541 144 -76.0764 145 -75.9982 146 -37.9659 147 -38.1263 148 -37.6332 149 -37.6399 150 -37.7609 151 -37.7792 152 -37.4789 153 -37.5185 154 -37.7587 155 -37.6565 156 -38.4159 157 -38.2255 158 -37.2891 159 -37.4138 160 -36.9715 161 -37.2931 162 -37.3412 163 -37.4350 164 -37.5811 165 -37.4497 166 -38.2946 167 -38.1259 168 -37.2527 169 -37.7298 170 -37.4208 171 -37.4507 172 -37.6400 173 -37.7266 174 -38.0389 175 -37.8672 176 -38.1849 177 -38.2759 178 -37.2760 179 -37.6873 180 -37.3822 181 -37.2109 182 -37.8871 183 -38.1171 184 -38.1915 185 -37.7546 186 -38.3413 187 -38.3756 188 -37.7072 189 -37.7599 190 -37.6141 191 -37.8248 192 -36.8998 193 -37.0659 194 -37.3407 195 -37.5890 196 -39.8470 197 -36.8125 E-fermi : -0.4033 XC(G=0): -7.3464 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9954 2.00000 2 -22.6759 2.00000 3 -22.6680 2.00000 4 -22.6270 2.00000 5 -22.6162 2.00000 6 -22.5808 2.00000 7 -22.5749 2.00000 8 -22.5416 2.00000 9 -22.4685 2.00000 10 -22.4485 2.00000 11 -22.4080 2.00000 12 -22.4037 2.00000 13 -22.3488 2.00000 14 -22.2924 2.00000 15 -22.2249 2.00000 16 -22.1030 2.00000 17 -22.0851 2.00000 18 -21.9868 2.00000 19 -21.9356 2.00000 20 -21.9039 2.00000 21 -21.8774 2.00000 22 -21.8665 2.00000 23 -21.7991 2.00000 24 -21.7396 2.00000 25 -21.4965 2.00000 26 -20.2850 2.00000 27 -19.9540 2.00000 28 -19.8894 2.00000 29 -19.8798 2.00000 30 -19.7758 2.00000 31 -19.7421 2.00000 32 -19.7357 2.00000 33 -19.6999 2.00000 34 -19.6525 2.00000 35 -19.3843 2.00000 36 -18.1700 2.00000 37 -18.1046 2.00000 38 -17.9772 2.00000 39 -17.9359 2.00000 40 -17.7592 2.00000 41 -17.2890 2.00000 42 -17.1343 2.00000 43 -17.1188 2.00000 44 -16.9812 2.00000 45 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-------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011 13.489 17.935 -0.001 -0.003 -0.004 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 9.120 -4.355 -0.451 -0.033 -0.312 -0.105 -0.004 -0.069 -4.355 2.231 0.285 0.053 0.239 0.067 0.003 0.045 -0.451 0.285 1.887 -0.198 0.247 0.204 -0.039 0.035 -0.033 0.053 -0.198 1.401 0.209 -0.039 0.119 0.027 -0.312 0.239 0.247 0.209 1.523 0.035 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0.007617 -0.002149 9.79841 1.11700 11.97643 -0.011470 -0.004838 -0.010831 9.14728 1.90049 0.67691 -0.007835 -0.001314 -0.001297 13.27007 2.67725 1.62238 0.008129 0.001869 0.008541 0.47583 1.84632 12.93554 0.018943 0.001315 -0.002084 8.93143 4.07659 1.17313 -0.000756 0.000982 -0.011271 7.02728 5.25086 2.24368 0.005869 -0.002683 0.004541 8.51187 4.13674 6.12233 0.003698 0.000538 0.001062 10.40325 2.90842 5.04283 0.009452 -0.002752 0.002700 7.25265 9.10146 7.24319 0.007109 0.004020 -0.002911 3.14386 6.13982 7.18823 -0.017730 -0.007437 0.001210 1.10930 10.13058 9.31881 0.004518 0.008098 0.003986 13.41855 12.12545 9.97300 -0.000103 0.000669 -0.000004 3.58421 0.30943 11.57613 -0.003035 -0.002961 -0.001983 4.75036 11.66251 11.06047 0.003359 -0.002294 0.001917 13.25642 3.36817 11.25917 0.008464 -0.006048 -0.012177 11.51834 3.43859 9.48019 0.016696 -0.001606 0.001037 1.17285 5.00055 6.94951 -0.010166 -0.015958 0.016064 2.91999 4.37600 8.58559 0.005084 -0.001171 -0.006878 11.81336 7.27530 3.75567 0.000453 -0.002915 -0.002926 9.74305 8.43135 8.25904 -0.004840 0.004213 0.001249 7.79859 10.64166 2.47207 0.001944 0.013138 0.013841 6.38718 12.54188 1.74043 -0.005621 -0.003866 -0.008547 7.85969 1.43182 5.02217 0.002365 0.020151 0.013539 9.28327 12.99501 5.76229 0.005507 -0.000182 0.011924 4.03448 2.72178 3.06006 0.002604 0.005137 0.004135 2.84162 3.46128 0.99202 -0.017117 0.007522 0.008161 5.85395 1.52442 12.12441 -0.008106 -0.004962 -0.000692 7.06313 0.85276 0.62070 0.002001 0.001038 -0.005954 11.30029 6.61477 10.40654 0.003105 -0.001515 -0.000879 3.73696 2.86337 12.28870 0.002428 -0.007766 0.024255 ----------------------------------------------------------------------------------- total drift: -0.020945 -0.032063 0.071169 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6303863906 eV energy without entropy= -1428.6790909148 energy(sigma->0) = -1428.64662123 d Force = 0.1220273E-03[ 0.397E-04, 0.204E-03] d Energy = 0.1766401E-03-0.546E-04 d Force =-0.2742232E+00[-0.274E+00,-0.275E+00] d Ewald =-0.2742233E+00 0.139E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.3153774E-03 (-0.1247800E-01) number of electron 692.0000061 magnetization augmentation part 29.5105878 magnetization free energy = -0.142863070186E+04 energy without entropy= -0.142867950819E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 2) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) :-0.2131958E-03 (-0.2748532E-03) number of electron 692.0000061 magnetization augmentation part 29.5105651 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9107 0.9107 free energy = -0.142863091506E+04 energy without entropy= -0.142867963773E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 3) --------------------------------------- eigenvalue-minimisations : 1060 total energy-change (2. order) : 0.1946957E-04 (-0.7816841E-05) number of electron 692.0000061 magnetization augmentation part 29.5106638 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3473 0.8919 1.8027 free energy = -0.142863089559E+04 energy without entropy= -0.142867970958E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 4) --------------------------------------- eigenvalue-minimisations : 916 total energy-change (2. order) : 0.2311761E-05 (-0.4129076E-05) number of electron 692.0000061 magnetization augmentation part 29.5106638 magnetization free energy = -0.142863089328E+04 energy without entropy= -0.142867964865E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2466 3 -55.2649 4 -57.1746 5 -55.1118 6 -55.3155 7 -55.3309 8 -55.2150 9 -57.2547 10 -57.2751 11 -55.3654 12 -54.4478 13 -54.3292 14 -55.8794 15 -54.3816 16 -54.4977 17 -55.6880 18 -54.2651 19 -54.3666 20 -55.4066 21 -54.4204 22 -54.2583 23 -57.4283 24 -55.5378 25 -55.5338 26 -57.4700 27 -55.4380 28 -55.5435 29 -55.5091 30 -55.3571 31 -57.4048 32 -57.4508 33 -55.3240 34 -54.1323 35 -54.0831 36 -55.4468 37 -53.8933 38 -54.1528 39 -55.5865 40 -54.1512 41 -54.3216 42 -55.2699 43 -54.2828 44 -54.1422 45 -57.3192 46 -55.3455 47 -55.4257 48 -57.3116 49 -55.2936 50 -55.4976 51 -55.2673 52 -55.2136 53 -56.9548 54 -57.5101 55 -55.3816 56 -54.2134 57 -54.3045 58 -55.7125 59 -54.1854 60 -54.2831 61 -55.9920 62 -54.4002 63 -54.5708 64 -55.4138 65 -54.6738 66 -54.5156 67 -57.2313 68 -55.4005 69 -55.3998 70 -57.2918 71 -55.2404 72 -55.3427 73 -55.3936 74 -55.3227 75 -57.3321 76 -57.1736 77 -55.3173 78 -54.1824 79 -54.2371 80 -55.7610 81 -54.1482 82 -54.1972 83 -56.4667 84 -55.0517 85 -55.0430 86 -56.0592 87 -55.1963 88 -54.6348 89 -57.8841 90 -55.6139 91 -55.6206 92 -57.7327 93 -55.4271 94 -55.4545 95 -55.4369 96 -55.4152 97 -57.3610 98 -57.3064 99 -55.4603 100 -54.5552 101 -54.4411 102 -55.8769 103 -54.3241 104 -54.5313 105 -55.4745 106 -53.8045 107 -53.8666 108 -53.6627 109 -53.9904 110 -54.0614 111 -70.2749 112 -70.6332 113 -70.9100 114 -70.8777 115 -70.7015 116 -70.5766 117 -70.6092 118 -70.6993 119 -71.2025 120 -70.8094 121 -77.2700 122 -75.8452 123 -75.8200 124 -75.9567 125 -76.0106 126 -76.8739 127 -76.1023 128 -76.1911 129 -76.1445 130 -76.1536 131 -77.3069 132 -76.0986 133 -75.9464 134 -75.5369 135 -75.7688 136 -77.1961 137 -75.8617 138 -76.0272 139 -76.0152 140 -75.8831 141 -77.1480 142 -76.7027 143 -76.4576 144 -76.0761 145 -75.9971 146 -37.9658 147 -38.1275 148 -37.6340 149 -37.6417 150 -37.7654 151 -37.7781 152 -37.4796 153 -37.5199 154 -37.7605 155 -37.6582 156 -38.4139 157 -38.2231 158 -37.2891 159 -37.4136 160 -36.9722 161 -37.2928 162 -37.3414 163 -37.4340 164 -37.5833 165 -37.4519 166 -38.2962 167 -38.1273 168 -37.2480 169 -37.7299 170 -37.4183 171 -37.4481 172 -37.6363 173 -37.7299 174 -38.0387 175 -37.8670 176 -38.1834 177 -38.2734 178 -37.2767 179 -37.6870 180 -37.3827 181 -37.2095 182 -37.8884 183 -38.1220 184 -38.1988 185 -37.7548 186 -38.3393 187 -38.3743 188 -37.7113 189 -37.7563 190 -37.6097 191 -37.8235 192 -36.8979 193 -37.0644 194 -37.3397 195 -37.5878 196 -39.8452 197 -36.8133 E-fermi : -0.4035 XC(G=0): -7.3464 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9960 2.00000 2 -22.6754 2.00000 3 -22.6655 2.00000 4 -22.6267 2.00000 5 -22.6143 2.00000 6 -22.5747 2.00000 7 -22.5732 2.00000 8 -22.5411 2.00000 9 -22.4736 2.00000 10 -22.4485 2.00000 11 -22.4080 2.00000 12 -22.4046 2.00000 13 -22.3512 2.00000 14 -22.2950 2.00000 15 -22.2271 2.00000 16 -22.1019 2.00000 17 -22.0844 2.00000 18 -21.9858 2.00000 19 -21.9350 2.00000 20 -21.9044 2.00000 21 -21.8807 2.00000 22 -21.8678 2.00000 23 -21.7991 2.00000 24 -21.7429 2.00000 25 -21.5043 2.00000 26 -20.2862 2.00000 27 -19.9539 2.00000 28 -19.8900 2.00000 29 -19.8792 2.00000 30 -19.7767 2.00000 31 -19.7413 2.00000 32 -19.7369 2.00000 33 -19.7006 2.00000 34 -19.6535 2.00000 35 -19.3847 2.00000 36 -18.1699 2.00000 37 -18.1047 2.00000 38 -17.9772 2.00000 39 -17.9349 2.00000 40 -17.7588 2.00000 41 -17.2876 2.00000 42 -17.1350 2.00000 43 -17.1194 2.00000 44 -16.9810 2.00000 45 -16.9084 2.00000 46 -16.8500 2.00000 47 -16.7669 2.00000 48 -16.6908 2.00000 49 -16.5937 2.00000 50 -16.4093 2.00000 51 -16.0263 2.00000 52 -15.9571 2.00000 53 -15.8623 2.00000 54 -15.7559 2.00000 55 -15.6275 2.00000 56 -15.3674 2.00000 57 -15.2812 2.00000 58 -15.2549 2.00000 59 -15.0722 2.00000 60 -15.0150 2.00000 61 -14.9956 2.00000 62 -14.7875 2.00000 63 -14.7569 2.00000 64 -14.7266 2.00000 65 -14.4264 2.00000 66 -14.3414 2.00000 67 -14.2914 2.00000 68 -14.2251 2.00000 69 -14.1996 2.00000 70 -14.1792 2.00000 71 -14.0904 2.00000 72 -14.0297 2.00000 73 -13.9913 2.00000 74 -13.9740 2.00000 75 -13.9300 2.00000 76 -13.8707 2.00000 77 -13.7155 2.00000 78 -13.6511 2.00000 79 -13.4939 2.00000 80 -13.3873 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-9.3290 2.00000 130 -9.2187 2.00000 131 -9.1755 2.00000 132 -9.1181 2.00000 133 -9.1007 2.00000 134 -9.0451 2.00000 135 -8.9516 2.00000 136 -8.8640 2.00000 137 -8.8194 2.00000 138 -8.8021 2.00000 139 -8.7891 2.00000 140 -8.7118 2.00000 141 -8.7023 2.00000 142 -8.4664 2.00000 143 -8.4020 2.00000 144 -8.3544 2.00000 145 -8.2857 2.00000 146 -8.1450 2.00000 147 -8.1078 2.00000 148 -8.0783 2.00000 149 -8.0168 2.00000 150 -7.9032 2.00000 151 -7.8672 2.00000 152 -7.8485 2.00000 153 -7.8012 2.00000 154 -7.7845 2.00000 155 -7.7128 2.00000 156 -7.6726 2.00000 157 -7.6274 2.00000 158 -7.5761 2.00000 159 -7.5317 2.00000 160 -7.4269 2.00000 161 -7.3947 2.00000 162 -7.3459 2.00000 163 -7.3014 2.00000 164 -7.2175 2.00000 165 -7.1935 2.00000 166 -7.1582 2.00000 167 -7.1436 2.00000 168 -7.1226 2.00000 169 -7.1199 2.00000 170 -7.1053 2.00000 171 -7.0538 2.00000 172 -7.0322 2.00000 173 -7.0193 2.00000 174 -7.0042 2.00000 175 -6.9641 2.00000 176 -6.9362 2.00000 177 -6.9125 2.00000 178 -6.8901 2.00000 179 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-5.5787 2.00000 230 -5.5503 2.00000 231 -5.5330 2.00000 232 -5.5174 2.00000 233 -5.5167 2.00000 234 -5.4611 2.00000 235 -5.4505 2.00000 236 -5.4025 2.00000 237 -5.3811 2.00000 238 -5.3592 2.00000 239 -5.3297 2.00000 240 -5.3085 2.00000 241 -5.2863 2.00000 242 -5.2587 2.00000 243 -5.2411 2.00000 244 -5.2033 2.00000 245 -5.1926 2.00000 246 -5.1772 2.00000 247 -5.1194 2.00000 248 -5.1061 2.00000 249 -5.0913 2.00000 250 -5.0819 2.00000 251 -5.0578 2.00000 252 -5.0116 2.00000 253 -4.9792 2.00000 254 -4.9636 2.00000 255 -4.9421 2.00000 256 -4.9199 2.00000 257 -4.8555 2.00000 258 -4.8430 2.00000 259 -4.8172 2.00000 260 -4.7841 2.00000 261 -4.7708 2.00000 262 -4.7402 2.00000 263 -4.6960 2.00000 264 -4.6460 2.00000 265 -4.6315 2.00000 266 -4.5630 2.00000 267 -4.4907 2.00000 268 -4.3965 2.00000 269 -4.3454 2.00000 270 -4.3188 2.00000 271 -4.2988 2.00000 272 -4.1494 2.00000 273 -4.1413 2.00000 274 -4.1131 2.00000 275 -4.0804 2.00000 276 -3.9925 2.00000 277 -3.9914 2.00000 278 -3.8662 2.00000 279 -3.8105 2.00000 280 -3.7105 2.00000 281 -3.6040 2.00000 282 -3.5622 2.00000 283 -3.4573 2.00000 284 -3.4485 2.00000 285 -3.4218 2.00000 286 -3.4105 2.00000 287 -3.2728 2.00000 288 -3.1397 2.00000 289 -3.0560 2.00000 290 -2.9862 2.00000 291 -2.9375 2.00000 292 -2.9108 2.00000 293 -2.8724 2.00000 294 -2.8688 2.00000 295 -2.8485 2.00000 296 -2.8121 2.00000 297 -2.7838 2.00000 298 -2.7539 2.00000 299 -2.7438 2.00000 300 -2.6835 2.00000 301 -2.6421 2.00000 302 -2.6307 2.00000 303 -2.6016 2.00000 304 -2.5657 2.00000 305 -2.5141 2.00000 306 -2.4949 2.00000 307 -2.4756 2.00000 308 -2.3934 2.00000 309 -2.3808 2.00000 310 -2.3772 2.00000 311 -2.3578 2.00000 312 -2.3257 2.00000 313 -2.3062 2.00000 314 -2.2923 2.00000 315 -2.2390 2.00000 316 -2.2226 2.00000 317 -2.1899 2.00000 318 -2.0761 2.00000 319 -1.9888 2.00000 320 -1.9398 2.00000 321 -1.8945 2.00000 322 -1.8685 2.00000 323 -1.8525 2.00000 324 -1.8190 2.00000 325 -1.8067 2.00000 326 -1.7932 2.00000 327 -1.7793 2.00000 328 -1.7490 2.00000 329 -1.6942 2.00000 330 -1.6474 2.00000 331 -1.6390 2.00000 332 -1.5648 2.00000 333 -1.5552 2.00000 334 -1.5080 2.00000 335 -1.5020 2.00000 336 -1.4703 2.00000 337 -1.4578 2.00000 338 -1.4139 2.00000 339 -1.3970 2.00000 340 -1.3228 2.00000 341 -1.2110 2.00000 342 -0.8993 2.00254 343 -0.7295 2.04338 344 -0.6447 2.07081 345 -0.5600 1.97085 346 -0.5414 1.91242 347 0.4825 -0.00000 348 0.5900 -0.00000 349 0.7859 -0.00000 350 0.8423 -0.00000 351 1.0203 -0.00000 352 1.1440 -0.00000 353 1.5991 -0.00000 354 1.6261 -0.00000 355 1.7727 -0.00000 356 1.7953 -0.00000 357 1.8412 -0.00000 358 1.9106 -0.00000 359 1.9213 -0.00000 360 2.1135 -0.00000 361 2.1739 -0.00000 362 2.6807 -0.00000 363 2.9234 -0.00000 364 3.0188 -0.00000 365 3.0292 -0.00000 366 3.0754 -0.00000 367 3.1727 -0.00000 368 3.1891 -0.00000 369 3.2305 -0.00000 370 3.3001 -0.00000 371 3.3174 -0.00000 372 3.3544 -0.00000 373 3.3822 -0.00000 374 3.4797 -0.00000 375 3.5476 -0.00000 376 3.5481 -0.00000 377 3.5841 -0.00000 378 3.6096 -0.00000 379 3.6865 -0.00000 380 3.7759 -0.00000 381 3.8158 -0.00000 382 3.9893 -0.00000 383 4.0702 -0.00000 384 4.1687 -0.00000 385 4.3936 -0.00000 386 4.5658 -0.00000 387 4.6108 -0.00000 388 4.6301 -0.00000 389 4.6593 -0.00000 390 4.6764 -0.00000 391 4.7239 -0.00000 392 4.7596 -0.00000 393 4.8039 -0.00000 394 4.8266 -0.00000 395 4.8663 -0.00000 396 4.9386 0.00000 397 4.9577 0.00000 398 4.9844 0.00000 399 5.0062 0.00000 400 5.0262 0.00000 401 5.0400 0.00000 402 5.0919 0.00000 403 5.1041 0.00000 404 5.1342 0.00000 405 5.2167 0.00000 406 5.2465 0.00000 407 5.3707 0.00000 408 5.4100 0.00000 409 5.4633 0.00000 410 5.5304 0.00000 411 5.6030 0.00000 412 5.6687 0.00000 413 5.7028 0.00000 414 5.7993 0.00000 415 5.8734 0.00000 416 5.9396 0.00000 417 5.9866 0.00000 418 6.0780 0.00000 419 6.1425 0.00000 420 6.1753 0.00000 421 6.2176 0.00000 422 6.2808 0.00000 423 6.3294 0.00000 424 6.3558 0.00000 425 6.3656 0.00000 426 6.4294 0.00000 427 6.5104 0.00000 428 6.5642 0.00000 429 6.5883 0.00000 430 6.6757 0.00000 431 6.7030 0.00000 432 6.7157 0.00000 433 6.7298 0.00000 434 6.7859 0.00000 435 6.7890 0.00000 436 6.8510 0.00000 437 6.8812 0.00000 438 6.9197 0.00000 439 6.9416 0.00000 440 6.9939 0.00000 441 6.9999 0.00000 442 7.0272 0.00000 443 7.0778 0.00000 444 7.1335 0.00000 445 7.1433 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011 13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015 -0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004 -0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004 -0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398 0.004 0.006 8.423 -0.008 0.004 -18.616 0.013 -0.004 0.007 0.009 -0.008 8.402 -0.004 0.013 -18.583 0.011 0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574 total augmentation occupancy for first ion, spin component: 1 9.124 -4.357 -0.451 -0.033 -0.312 -0.105 -0.004 -0.069 -4.357 2.233 0.285 0.053 0.239 0.067 0.003 0.045 -0.451 0.285 1.887 -0.198 0.247 0.204 -0.039 0.035 -0.033 0.053 -0.198 1.401 0.209 -0.039 0.119 0.027 -0.312 0.239 0.247 0.209 1.523 0.035 0.028 0.130 -0.105 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006 -0.004 0.003 -0.039 0.119 0.028 -0.006 0.011 0.003 -0.069 0.045 0.035 0.027 0.130 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3815.10588 119.80849 -2870.47465 -158.84791 2273.28142 1152.16057 Hartree 6022.64718 9693.33847 6577.21088 -294.71368 1164.33359 225.54454 E(xc) -2772.74302 -2774.48400 -2771.94412 1.04940 5.79436 4.95867 Local -10841.89851-18535.69835-12390.57715 481.45472 -3365.99141 -1296.78130 n-local -1259.75528 -1258.77735 -1258.22169 -8.24355 0.18548 -5.26864 augment 137.11097 139.32688 140.84926 -0.37851 2.26844 0.22010 Kinetic 11614.01449 11704.53022 11658.66552 -18.29303 -81.23572 -76.41403 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.9156661 -16.1412522 -18.6775601 2.0274337 -1.3638434 4.4199150 in kB -12.9886816 -10.5270687 -12.1812085 1.3222601 -0.8894770 2.8825985 external PRESSURE = -11.8989863 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 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----------------------------------------------------------------------------------------------- 0.108E+02 0.394E+01 0.597E+02 0.899E-12 -.245E-12 -.473E-12 -.107E+02 -.397E+01 -.596E+02 -.339E-01 -.607E-02 -.419E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.61675 5.98053 11.94292 -0.001700 0.000611 0.000238 0.30584 6.68388 12.54807 -0.007787 -0.001769 -0.000907 0.39635 7.95591 11.96412 -0.006638 -0.002505 -0.002566 12.79082 8.06691 10.92800 0.001532 -0.006190 0.003490 1.31751 8.90155 12.40018 0.001753 -0.008659 0.003325 2.12153 8.49127 13.45750 0.006733 -0.002038 0.004082 2.04149 7.21172 0.48791 0.006467 0.000968 0.004303 1.13794 6.25609 0.03924 0.000131 0.004988 -0.005701 2.88310 7.18716 1.71159 -0.001247 0.005800 -0.004530 3.01254 9.32445 0.76206 0.001382 0.004114 -0.003166 3.64704 9.08760 3.13494 0.007779 0.005159 -0.000056 4.58736 10.10657 3.27426 -0.001932 -0.000278 0.011818 4.67975 10.81762 4.47229 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-0.001458 0.001558 13.25702 3.36798 11.25912 0.007097 -0.004838 -0.005735 11.51864 3.43882 9.48060 -0.000928 -0.004300 0.004887 1.17242 4.99999 6.94936 -0.003345 -0.005739 -0.003500 2.92003 4.37522 8.58470 0.006811 -0.001068 -0.006901 11.81327 7.27496 3.75587 -0.002544 -0.000718 0.002125 9.74314 8.43132 8.25934 -0.003459 0.004004 -0.003181 7.79841 10.64188 2.47247 0.001328 0.000406 0.005414 6.38731 12.54197 1.74034 -0.000474 -0.001289 -0.000503 7.85998 1.43212 5.02235 0.002296 0.007337 0.005667 9.28321 12.99500 5.76275 0.002375 -0.001512 0.006810 4.03507 2.72231 3.06068 0.004593 0.003230 -0.001748 2.84167 3.46150 0.99268 -0.013883 0.005250 0.005753 5.85302 1.52394 12.12432 -0.008163 -0.004968 -0.000343 7.06286 0.85254 0.62043 0.000314 0.001997 -0.004509 11.30044 6.61450 10.40676 0.005819 -0.002085 0.001602 3.73640 2.86302 12.28927 -0.001046 -0.005870 0.017062 ----------------------------------------------------------------------------------- total drift: -0.009440 -0.029741 0.061088 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6308932779 eV energy without entropy= -1428.6796486505 energy(sigma->0) = -1428.64714507 d Force = 0.4649929E-03[ 0.236E-03, 0.694E-03] d Energy = 0.5068873E-03-0.419E-04 d Force =-0.9296311E+00[-0.930E+00,-0.929E+00] d Ewald =-0.9296306E+00-0.498E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000507 1 .order -0.000465 -0.000694 -0.000236 (g-gl).g = 0.150E-02 g.g = 0.262E-02 gl.gl = 0.213E-02 g(Force) = 0.262E-02 g(Stress)= 0.000E+00 ortho = 0.188E-03 gamma = 0.70555 trial = 0.25254 opt step = 0.32833 (harmonic = 0.38233) maximal distance =0.00110312 next E = -1428.630930 (d E = -0.00054) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.3900209E-04 (-0.1122720E-02) number of electron 692.0000061 magnetization augmentation part 29.5107731 magnetization free energy = -0.142863093459E+04 energy without entropy= -0.142867976737E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 2) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) :-0.1943768E-04 (-0.2472871E-04) number of electron 692.0000061 magnetization augmentation part 29.5107379 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9469 0.9469 free energy = -0.142863095403E+04 energy without entropy= -0.142867975945E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 3) --------------------------------------- eigenvalue-minimisations : 516 total energy-change (2. order) : 0.1582579E-05 (-0.6572781E-06) number of electron 692.0000061 magnetization augmentation part 29.5107379 magnetization free energy = -0.142863095245E+04 energy without entropy= -0.142867979143E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2466 3 -55.2649 4 -57.1748 5 -55.1116 6 -55.3154 7 -55.3308 8 -55.2151 9 -57.2546 10 -57.2749 11 -55.3649 12 -54.4476 13 -54.3290 14 -55.8793 15 -54.3812 16 -54.4971 17 -55.6876 18 -54.2653 19 -54.3669 20 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0.049973 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6309524468 eV energy without entropy= -1428.6797914322 energy(sigma->0) = -1428.64723211 d Force = 0.5612127E-04[ 0.415E-04, 0.707E-04] d Energy = 0.5916895E-04-0.305E-05 d Force =-0.2791620E+00[-0.279E+00,-0.279E+00] d Ewald =-0.2791622E+00 0.254E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.7616051E-04 (-0.4445359E-02) number of electron 692.0000060 magnetization augmentation part 29.5110322 magnetization free energy = -0.142863087787E+04 energy without entropy= -0.142867977076E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 2) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) :-0.7301592E-04 (-0.9552262E-04) number of electron 692.0000060 magnetization augmentation part 29.5109959 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9582 0.9582 free energy = -0.142863095088E+04 energy without entropy= -0.142867981486E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 3) --------------------------------------- eigenvalue-minimisations : 788 total energy-change (2. order) : 0.6942704E-05 (-0.2551867E-05) number of electron 692.0000060 magnetization augmentation part 29.5109959 magnetization free energy = -0.142863094394E+04 energy without entropy= -0.142867986469E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2465 3 -55.2646 4 -57.1748 5 -55.1115 6 -55.3155 7 -55.3309 8 -55.2151 9 -57.2545 10 -57.2748 11 -55.3640 12 -54.4471 13 -54.3281 14 -55.8786 15 -54.3802 16 -54.4965 17 -55.6876 18 -54.2657 19 -54.3672 20 -55.4068 21 -54.4209 22 -54.2588 23 -57.4279 24 -55.5382 25 -55.5342 26 -57.4702 27 -55.4380 28 -55.5435 29 -55.5095 30 -55.3574 31 -57.4051 32 -57.4508 33 -55.3233 34 -54.1326 35 -54.0833 36 -55.4470 37 -53.8936 38 -54.1530 39 -55.5865 40 -54.1519 41 -54.3223 42 -55.2701 43 -54.2826 44 -54.1417 45 -57.3193 46 -55.3455 47 -55.4256 48 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129 -76.1444 130 -76.1539 131 -77.3045 132 -76.0983 133 -75.9462 134 -75.5365 135 -75.7706 136 -77.1945 137 -75.8625 138 -76.0273 139 -76.0170 140 -75.8828 141 -77.1461 142 -76.7024 143 -76.4605 144 -76.0763 145 -75.9957 146 -37.9654 147 -38.1286 148 -37.6343 149 -37.6434 150 -37.7694 151 -37.7764 152 -37.4803 153 -37.5215 154 -37.7624 155 -37.6595 156 -38.4122 157 -38.2210 158 -37.2889 159 -37.4133 160 -36.9729 161 -37.2924 162 -37.3416 163 -37.4333 164 -37.5851 165 -37.4533 166 -38.2978 167 -38.1287 168 -37.2437 169 -37.7300 170 -37.4157 171 -37.4453 172 -37.6331 173 -37.7337 174 -38.0386 175 -37.8666 176 -38.1815 177 -38.2712 178 -37.2778 179 -37.6868 180 -37.3828 181 -37.2079 182 -37.8895 183 -38.1266 184 -38.2059 185 -37.7552 186 -38.3371 187 -38.3730 188 -37.7154 189 -37.7533 190 -37.6062 191 -37.8225 192 -36.8971 193 -37.0632 194 -37.3391 195 -37.5871 196 -39.8434 197 -36.8147 E-fermi : -0.4040 XC(G=0): -7.3464 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 -3814.96331 119.47985 -2869.45079 -158.21692 2273.42764 1152.59303 Hartree 6022.91359 9693.34410 6577.68475 -294.39720 1164.27260 226.01016 E(xc) -2772.75198 -2774.49385 -2771.94839 1.05039 5.79486 4.95957 Local -10842.26775-18535.40248-12392.04275 480.54382 -3366.02420 -1297.72494 n-local -1259.76767 -1258.78123 -1258.24265 -8.25206 0.19025 -5.27320 augment 137.11034 139.32721 140.85073 -0.37828 2.26760 0.21943 Kinetic 11614.09085 11704.62185 11658.64543 -18.32152 -81.26423 -76.40260 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- 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6.73902 -0.004653 0.001886 -0.000340 7.52819 0.09729 7.76620 0.002343 -0.003337 0.001733 3.61615 1.72822 8.55443 -0.003586 0.000674 0.003611 2.59035 13.15807 7.53321 0.002768 0.000622 0.000102 5.40629 6.20954 9.70610 0.004305 0.004545 -0.002604 8.91732 3.29755 11.94289 -0.000654 0.002220 0.005305 10.26803 7.70539 0.78728 0.002653 0.003890 0.000951 12.01408 9.43869 0.88712 -0.004523 0.004132 -0.003208 10.19873 11.48215 11.09929 0.006430 -0.002667 -0.000908 8.46268 9.73610 10.96272 0.007534 0.001341 -0.003867 1.25780 11.84247 0.15076 0.006863 -0.003725 -0.000380 1.81106 12.53273 2.47414 0.001467 -0.000487 -0.003981 11.07443 13.07632 3.27677 -0.000508 0.002268 -0.001362 10.52377 12.28716 1.00156 -0.005125 -0.000716 -0.004533 1.48301 1.82118 7.65308 -0.004148 -0.004530 0.002848 10.90999 12.23445 7.74387 0.000527 0.001524 -0.004040 9.79753 1.11764 11.97573 0.008474 0.004537 0.008035 9.14700 1.90120 0.67662 -0.007556 -0.000829 -0.001462 13.27001 2.67724 1.62252 -0.003690 -0.003285 -0.004968 0.47569 1.84615 12.93539 0.002564 0.001649 0.002739 8.93086 4.07650 1.17231 -0.002041 -0.001414 0.016278 7.02633 5.25010 2.24317 -0.003464 0.003932 -0.005478 8.51099 4.13738 6.12190 0.002091 0.001600 -0.002350 10.40272 2.90929 5.04290 0.006262 -0.000961 0.001996 7.25208 9.10123 7.24268 0.001828 0.000506 -0.003262 3.14323 6.13921 7.18801 -0.005868 0.001306 0.001033 1.10872 10.13003 9.31837 0.000981 0.005765 0.002390 13.41786 12.12482 9.97323 0.003443 0.001117 0.000233 3.58372 0.30854 11.57602 -0.000570 -0.000051 0.000162 4.74986 11.66158 11.05977 -0.002172 -0.000690 0.001314 13.25756 3.36781 11.25908 0.006061 -0.003807 -0.000100 11.51890 3.43903 9.48097 -0.016913 -0.006804 0.008532 1.17204 4.99948 6.94923 0.002870 0.003313 -0.020939 2.92006 4.37452 8.58391 0.008782 -0.001160 -0.006950 11.81320 7.27465 3.75605 -0.005175 0.001310 0.006690 9.74321 8.43129 8.25960 -0.002137 0.003891 -0.007178 7.79826 10.64207 2.47282 0.000935 -0.011063 -0.002286 6.38742 12.54205 1.74026 0.004749 0.001156 0.007005 7.86024 1.43239 5.02251 0.002221 -0.004459 -0.001679 9.28316 12.99499 5.76316 -0.000257 -0.002732 0.002263 4.03559 2.72280 3.06125 0.006752 0.001474 -0.007347 2.84171 3.46170 0.99328 -0.011061 0.003416 0.003336 5.85218 1.52350 12.12424 -0.008236 -0.004972 -0.000160 7.06263 0.85234 0.62018 -0.001571 0.002951 -0.002938 11.30059 6.61425 10.40695 0.008413 -0.002613 0.003825 3.73589 2.86270 12.28978 -0.003334 -0.004667 0.011775 ----------------------------------------------------------------------------------- total drift: -0.021740 -0.034462 0.050201 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6309439421 eV energy without entropy= -1428.6798646942 energy(sigma->0) = -1428.64725086 d Force =-0.2838806E-06[-0.836E-04, 0.830E-04] d Energy =-0.8504721E-05 0.822E-05 d Force =-0.5586052E+00[-0.559E+00,-0.558E+00] d Ewald =-0.5586058E+00 0.610E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.9984069E-07 (-0.1162860E-02) number of electron 692.0000060 magnetization augmentation part 29.5109568 magnetization free energy = -0.142863095078E+04 energy without entropy= -0.142867981246E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 2) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) :-0.2136883E-04 (-0.2812286E-04) number of electron 692.0000060 magnetization augmentation part 29.5109428 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7551 0.7551 free energy = -0.142863097215E+04 energy without entropy= -0.142867990229E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 3) --------------------------------------- eigenvalue-minimisations : 500 total energy-change (2. order) : 0.2454952E-05 (-0.7813574E-06) number of electron 692.0000060 magnetization augmentation part 29.5109428 magnetization free energy = -0.142863096970E+04 energy without entropy= -0.142867986475E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1532 2 -55.2463 3 -55.2647 4 -57.1747 5 -55.1117 6 -55.3155 7 -55.3310 8 -55.2150 9 -57.2544 10 -57.2747 11 -55.3639 12 -54.4467 13 -54.3278 14 -55.8782 15 -54.3801 16 -54.4965 17 -55.6878 18 -54.2654 19 -54.3669 20 -55.4068 21 -54.4207 22 -54.2586 23 -57.4279 24 -55.5379 25 -55.5339 26 -57.4701 27 -55.4381 28 -55.5436 29 -55.5094 30 -55.3573 31 -57.4050 32 -57.4509 33 -55.3238 34 -54.1326 35 -54.0833 36 -55.4471 37 -53.8936 38 -54.1531 39 -55.5867 40 -54.1515 41 -54.3219 42 -55.2702 43 -54.2830 44 -54.1424 45 -57.3193 46 -55.3455 47 -55.4257 48 -57.3115 49 -55.2935 50 -55.4974 51 -55.2670 52 -55.2136 53 -56.9545 54 -57.5100 55 -55.3815 56 -54.2133 57 -54.3043 58 -55.7124 59 -54.1855 60 -54.2833 61 -55.9923 62 -54.4010 63 -54.5714 64 -55.4143 65 -54.6744 66 -54.5164 67 -57.2309 68 -55.3995 69 -55.3990 70 -57.2917 71 -55.2396 72 -55.3416 73 -55.3927 74 -55.3220 75 -57.3317 76 -57.1733 77 -55.3169 78 -54.1822 79 -54.2370 80 -55.7606 81 -54.1481 82 -54.1968 83 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320 -1.9395 2.00000 321 -1.8945 2.00000 322 -1.8675 2.00000 323 -1.8524 2.00000 324 -1.8189 2.00000 325 -1.8066 2.00000 326 -1.7932 2.00000 327 -1.7792 2.00000 328 -1.7490 2.00000 329 -1.6943 2.00000 330 -1.6472 2.00000 331 -1.6391 2.00000 332 -1.5650 2.00000 333 -1.5548 2.00000 334 -1.5082 2.00000 335 -1.5013 2.00000 336 -1.4701 2.00000 337 -1.4584 2.00000 338 -1.4141 2.00000 339 -1.3970 2.00000 340 -1.3231 2.00000 341 -1.2110 2.00000 342 -0.8985 2.00262 343 -0.7288 2.04389 344 -0.6447 2.07077 345 -0.5609 1.97204 346 -0.5414 1.91068 347 0.4827 -0.00000 348 0.5894 -0.00000 349 0.7863 -0.00000 350 0.8427 -0.00000 351 1.0205 -0.00000 352 1.1432 -0.00000 353 1.5993 -0.00000 354 1.6258 -0.00000 355 1.7730 -0.00000 356 1.7957 -0.00000 357 1.8412 -0.00000 358 1.9105 -0.00000 359 1.9211 -0.00000 360 2.1140 -0.00000 361 2.1745 -0.00000 362 2.6809 -0.00000 363 2.9233 -0.00000 364 3.0188 -0.00000 365 3.0291 -0.00000 366 3.0756 -0.00000 367 3.1726 -0.00000 368 3.1893 -0.00000 369 3.2307 -0.00000 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-0.004 8.398 0.004 0.006 8.423 -0.008 0.004 -18.616 0.013 -0.004 0.007 0.009 -0.008 8.401 -0.004 0.013 -18.583 0.011 0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574 total augmentation occupancy for first ion, spin component: 1 9.128 -4.359 -0.452 -0.033 -0.312 -0.105 -0.004 -0.069 -4.359 2.234 0.285 0.054 0.239 0.067 0.003 0.045 -0.452 0.285 1.888 -0.198 0.247 0.204 -0.039 0.035 -0.033 0.054 -0.198 1.401 0.210 -0.039 0.119 0.027 -0.312 0.239 0.247 0.210 1.523 0.035 0.028 0.130 -0.105 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006 -0.004 0.003 -0.039 0.119 0.028 -0.006 0.011 0.003 -0.069 0.045 0.035 0.027 0.130 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3815.01104 119.58978 -2869.79330 -158.42803 2273.37868 1152.44849 Hartree 6022.81366 9693.34823 6577.51792 -294.50460 1164.30004 225.85026 E(xc) -2772.74964 -2774.49115 -2771.94814 1.05005 5.79469 4.95906 Local -10842.13374-18535.51006-12391.54288 480.85661 -3366.01834 -1297.40885 n-local -1259.76356 -1258.77794 -1258.23852 -8.24753 0.18801 -5.27256 augment 137.11055 139.32700 140.85016 -0.37829 2.26827 0.21954 Kinetic 11614.05948 11704.58492 11658.64884 -18.31229 -81.24865 -76.40997 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.8599036 -16.1148405 -18.6915212 2.0359263 -1.3372961 4.3859678 in kB -12.9523142 -10.5098434 -12.1903137 1.3277988 -0.8721633 2.8604587 external PRESSURE = -11.8841571 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice 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-0.002660 -0.004830 0.013258 ----------------------------------------------------------------------------------- total drift: -0.013130 -0.035543 0.064734 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6309696989 eV energy without entropy= -1428.6798647542 energy(sigma->0) = -1428.64726805 d Force = 0.2467278E-04[ 0.740E-05, 0.419E-04] d Energy = 0.2575674E-04-0.108E-05 d Force = 0.2803010E+00[ 0.280E+00, 0.280E+00] d Ewald = 0.2803012E+00-0.152E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1130412E-03 (-0.1409228E-01) number of electron 692.0000058 magnetization augmentation part 29.5106523 magnetization free energy = -0.142863108520E+04 energy without entropy= -0.142867996898E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 2) --------------------------------------- eigenvalue-minimisations : 972 total energy-change (2. order) :-0.2411263E-03 (-0.3006687E-03) number of electron 692.0000058 magnetization augmentation part 29.5106299 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9223 0.9223 free energy = -0.142863132632E+04 energy without entropy= -0.142868017531E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 3) --------------------------------------- eigenvalue-minimisations : 1068 total energy-change (2. order) : 0.1941538E-04 (-0.7516343E-05) number of electron 692.0000058 magnetization augmentation part 29.5107673 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4377 0.9570 1.9183 free energy = -0.142863130691E+04 energy without entropy= -0.142868019030E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 4) --------------------------------------- eigenvalue-minimisations : 892 total energy-change (2. order) : 0.1691064E-05 (-0.3768720E-05) number of electron 692.0000058 magnetization augmentation part 29.5107673 magnetization free energy = -0.142863130521E+04 energy without entropy= -0.142868012758E+04 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11.05985 -0.003266 -0.004932 -0.001136 3.70891 11.78164 10.77100 0.000190 -0.003911 -0.001022 1.51208 3.62291 10.07441 -0.019787 -0.010700 -0.006373 0.10565 3.06257 10.24677 0.004245 0.004499 -0.012268 12.57503 3.59606 9.26721 0.024794 0.011917 -0.016709 12.96825 4.30459 8.18241 -0.007914 -0.009746 0.019796 0.90496 4.52012 7.89063 0.002636 -0.017400 0.033328 1.86764 4.16612 8.77243 -0.002739 0.002203 -0.014821 11.08466 5.87838 7.97903 0.004018 0.002453 -0.003443 10.87372 6.99999 7.05833 -0.004177 -0.001360 0.002646 11.51225 6.70787 5.84398 0.003949 -0.009391 0.010681 12.29590 5.46059 6.03282 -0.010414 0.009111 0.000989 11.38402 7.52902 4.72627 0.001402 -0.001131 -0.006027 10.62750 8.67724 4.93935 0.002876 -0.008952 0.001786 10.10760 9.01430 6.19096 -0.000146 0.004238 0.006444 10.19015 8.18342 7.29636 0.001969 -0.007594 0.002910 9.32915 10.26126 6.06218 0.001914 0.001581 0.005884 10.09298 9.65704 3.95770 -0.003535 0.005958 -0.003847 8.61081 11.69002 4.17530 0.010628 -0.019596 0.001809 7.82204 11.58053 3.02560 0.009380 0.011210 0.015557 7.03710 12.65563 2.60706 -0.004830 -0.011856 -0.011522 7.04255 0.37327 3.35136 -0.007464 0.012969 -0.004188 7.87370 0.49478 4.47031 0.010661 0.013263 0.020697 8.65829 12.90161 4.87759 0.006200 0.003216 0.004910 5.59330 1.73187 1.95315 0.009118 -0.006871 0.016956 4.40987 2.46625 2.06895 -0.009407 0.011446 -0.007837 3.75591 2.87233 0.90838 -0.008125 0.007186 0.017873 4.26308 2.54149 13.18613 -0.001165 0.002877 0.013137 5.44377 1.80495 13.09533 0.015500 -0.012956 0.012641 6.12817 1.40582 0.70512 0.001226 -0.000299 -0.019590 12.08013 6.86925 11.02276 -0.003475 0.007026 -0.007939 3.38457 8.50617 1.86444 -0.006117 -0.003603 -0.009808 6.19098 2.15079 8.89641 -0.005458 -0.001593 -0.006170 8.42057 7.45128 12.40187 0.003826 0.004919 0.000294 13.38208 13.01909 4.43442 -0.000126 0.000525 0.001915 12.27440 1.05604 10.94303 0.000330 0.003708 0.000995 6.71567 5.62838 4.91585 0.013223 -0.006617 -0.015623 3.75424 9.65502 9.50315 -0.004371 -0.000322 0.004647 12.04696 5.03768 7.38318 -0.005542 0.002203 -0.001568 9.30208 10.56994 4.69853 -0.013838 0.015781 -0.014976 3.79631 11.11106 6.74659 0.012974 0.023966 0.016008 12.19628 4.85624 12.18599 -0.001179 -0.009423 0.002322 12.54762 8.97010 10.14147 -0.001998 0.003529 -0.003778 3.07577 6.26164 2.48545 -0.000717 0.004792 -0.001839 3.32538 10.49571 0.61552 0.002287 0.001194 -0.002025 12.27451 11.47814 12.74116 0.002423 -0.001343 -0.006150 7.73428 1.04090 10.27750 0.001335 -0.000686 0.006221 4.82609 3.83171 8.01096 0.004604 0.002505 -0.001002 9.76412 5.74981 13.33562 -0.000125 0.006609 0.005546 6.52922 8.44037 11.40353 0.000949 -0.001129 0.002636 10.91805 2.78193 2.58489 -0.010004 0.004966 0.008923 11.93011 11.29607 5.08426 -0.004250 -0.004059 -0.003241 1.51412 1.25981 4.62474 -0.001439 -0.002387 -0.000928 10.34093 13.31778 10.34897 -0.005011 -0.000315 0.000603 2.29249 3.67901 11.03111 0.011047 0.000509 0.003540 1.22394 0.99533 10.88701 0.000144 -0.002315 0.001165 4.70833 4.42133 5.13703 -0.002103 -0.000579 -0.004848 8.17927 7.43942 4.90441 -0.003543 -0.005172 -0.003728 2.02160 8.07814 9.19115 -0.003383 -0.003474 -0.000857 5.91830 10.59899 9.39799 0.001533 0.006295 -0.000503 6.22697 1.45275 3.15135 0.003038 -0.007766 -0.005169 10.53798 5.67864 9.06250 -0.000053 -0.000574 0.004929 13.03760 4.88874 5.25360 0.000647 0.000120 -0.011344 8.77441 10.88215 6.96579 0.001275 -0.003651 0.003007 10.23529 9.67099 2.74985 -0.002299 0.005136 0.000647 1.36421 9.90602 11.98564 -0.000999 -0.003405 -0.000183 1.03894 5.27236 0.49915 -0.000414 -0.000903 0.005339 5.22427 10.37221 2.43357 0.002239 0.003686 0.000493 5.39550 11.63208 4.56791 0.008578 0.011393 0.001090 2.21422 9.23985 6.22015 -0.009606 0.004218 0.008502 2.05454 7.96999 4.08800 -0.004258 0.002518 0.001769 6.51064 11.58270 6.73922 -0.002057 -0.000412 -0.001792 7.52825 0.09741 7.76646 0.005530 -0.003233 0.001745 3.61630 1.72837 8.55466 -0.003587 0.001980 0.004259 2.59052 13.15829 7.53346 -0.000765 0.000929 -0.000245 5.40691 6.20999 9.70557 0.010043 -0.001042 0.001112 8.91714 3.29754 11.94352 -0.008068 0.008147 0.000461 10.26787 7.70581 0.78742 0.002954 0.002039 0.002925 12.01398 9.43896 0.88724 0.001794 0.004937 0.002410 10.19942 11.48194 11.09875 0.007453 0.002975 -0.003686 8.46336 9.73608 10.96219 0.005289 0.001953 -0.005797 1.25835 11.84239 0.15073 0.003090 -0.002131 0.004232 1.81142 12.53264 2.47428 -0.001631 -0.000281 -0.004261 11.07470 13.07649 3.27648 -0.002616 0.002883 0.001022 10.52421 12.28742 1.00118 -0.003104 -0.000657 -0.002674 1.48302 1.82074 7.65328 -0.000201 -0.001347 0.002170 10.90987 12.23452 7.74376 -0.000647 0.000514 -0.004431 9.79726 1.11793 11.97553 0.007966 0.004350 0.009298 9.14679 1.90146 0.67649 -0.000188 0.000059 -0.002107 13.26996 2.67720 1.62254 -0.003086 -0.002958 -0.004822 0.47569 1.84611 12.93535 -0.004654 0.001211 0.003284 8.93061 4.07645 1.17214 -0.001293 -0.001609 0.011840 7.02593 5.24985 2.24293 -0.006020 0.005644 -0.008283 8.51069 4.13764 6.12171 0.001148 0.001846 0.002110 10.40259 2.90961 5.04295 0.002990 0.001113 -0.001519 7.25190 9.10115 7.24245 -0.002179 -0.002057 -0.003108 3.14289 6.13898 7.18793 -0.000037 0.005027 0.000552 1.10852 10.12989 9.31824 -0.001416 0.002962 0.000840 13.41762 12.12459 9.97332 0.001849 0.001089 -0.000336 3.58352 0.30819 11.57597 -0.000294 0.000908 0.000506 4.74965 11.66122 11.05952 -0.005150 -0.000249 0.000440 13.25808 3.36762 11.25902 0.003483 -0.001462 0.006481 11.51897 3.43912 9.48136 -0.006609 -0.004695 0.005144 1.17174 4.99908 6.94893 0.002790 0.002804 -0.019542 2.92019 4.37394 8.58318 -0.000531 -0.003294 -0.004775 11.81308 7.27442 3.75626 -0.006409 0.002290 0.007918 9.74324 8.43132 8.25974 -0.001140 0.003086 -0.009396 7.79815 10.64214 2.47311 0.000728 -0.015191 -0.005177 6.38755 12.54212 1.74026 0.004114 0.000538 0.006155 7.86048 1.43260 5.02264 0.002742 -0.010243 -0.004537 9.28313 12.99496 5.76354 -0.001698 -0.003888 -0.000711 4.03609 2.72321 3.06163 0.007127 0.000542 -0.012313 2.84159 3.46191 0.99381 -0.001776 -0.002473 0.002299 5.85140 1.52309 12.12417 -0.006819 -0.005305 0.002068 7.06242 0.85222 0.61993 -0.002790 0.003584 -0.002031 11.30080 6.61402 10.40714 0.006585 -0.003230 0.002640 3.73545 2.86238 12.29036 -0.011278 0.000446 -0.003132 ----------------------------------------------------------------------------------- total drift: -0.012042 -0.031262 0.066449 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6313052148 eV energy without entropy= -1428.6801275832 energy(sigma->0) = -1428.64757934 d Force = 0.3124119E-03[ 0.148E-03, 0.477E-03] d Energy = 0.3355160E-03-0.231E-04 d Force =-0.6890356E+00[-0.689E+00,-0.689E+00] d Ewald =-0.6890365E+00 0.920E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000336 1 .order -0.000312 -0.000477 -0.000148 (g-gl).g = 0.259E-02 g.g = 0.192E-02 gl.gl = 0.262E-02 g(Force) = 0.192E-02 g(Stress)= 0.000E+00 ortho =-0.973E-04 gamma = 0.99174 trial = 0.26197 opt step = 0.38005 (harmonic = 0.38005) maximal distance =0.00138152 next E = -1428.631315 (d E = -0.00035) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.8337636E-05 (-0.2865861E-02) number of electron 692.0000057 magnetization augmentation part 29.5106030 magnetization free energy = -0.142863131524E+04 energy without entropy= -0.142868016199E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 2) --------------------------------------- eigenvalue-minimisations : 996 total energy-change (2. order) :-0.4860022E-04 (-0.6063347E-04) number of electron 692.0000057 magnetization augmentation part 29.5105841 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9689 0.9689 free energy = -0.142863136384E+04 energy without entropy= -0.142868018421E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 3) --------------------------------------- eigenvalue-minimisations : 628 total energy-change (2. order) : 0.3648587E-05 (-0.1375145E-05) number of electron 692.0000057 magnetization augmentation part 29.5105841 magnetization free energy = -0.142863136020E+04 energy without entropy= -0.142868019638E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2467 3 -55.2650 4 -57.1747 5 -55.1121 6 -55.3159 7 -55.3315 8 -55.2155 9 -57.2541 10 -57.2752 11 -55.3633 12 -54.4465 13 -54.3271 14 -55.8778 15 -54.3794 16 -54.4963 17 -55.6880 18 -54.2660 19 -54.3673 20 -55.4070 21 -54.4214 22 -54.2594 23 -57.4279 24 -55.5383 25 -55.5344 26 -57.4699 27 -55.4384 28 -55.5436 29 -55.5098 30 -55.3579 31 -57.4055 32 -57.4509 33 -55.3236 34 -54.1331 35 -54.0836 36 -55.4474 37 -53.8940 38 -54.1535 39 -55.5865 40 -54.1523 41 -54.3223 42 -55.2700 43 -54.2823 44 -54.1418 45 -57.3196 46 -55.3455 47 -55.4257 48 -57.3113 49 -55.2930 50 -55.4972 51 -55.2668 52 -55.2135 53 -56.9546 54 -57.5099 55 -55.3811 56 -54.2132 57 -54.3036 58 -55.7119 59 -54.1848 60 -54.2829 61 -55.9922 62 -54.4022 63 -54.5722 64 -55.4155 65 -54.6748 66 -54.5171 67 -57.2307 68 -55.4001 69 -55.3994 70 -57.2919 71 -55.2402 72 -55.3419 73 -55.3934 74 -55.3232 75 -57.3321 76 -57.1735 77 -55.3179 78 -54.1831 79 -54.2381 80 -55.7611 81 -54.1486 82 -54.1973 83 -56.4670 84 -55.0512 85 -55.0428 86 -56.0593 87 -55.1970 88 -54.6358 89 -57.8861 90 -55.6140 91 -55.6204 92 -57.7321 93 -55.4271 94 -55.4547 95 -55.4369 96 -55.4154 97 -57.3595 98 -57.3072 99 -55.4600 100 -54.5545 101 -54.4411 102 -55.8765 103 -54.3242 104 -54.5312 105 -55.4746 106 -53.8049 107 -53.8666 108 -53.6625 109 -53.9901 110 -54.0612 111 -70.2755 112 -70.6319 113 -70.9088 114 -70.8771 115 -70.7020 116 -70.5788 117 -70.6091 118 -70.7014 119 -71.2030 120 -70.8082 121 -77.2661 122 -75.8445 123 -75.8198 124 -75.9553 125 -76.0117 126 -76.8759 127 -76.1017 128 -76.1901 129 -76.1453 130 -76.1542 131 -77.3039 132 -76.0990 133 -75.9466 134 -75.5357 135 -75.7684 136 -77.1946 137 -75.8601 138 -76.0273 139 -76.0148 140 -75.8819 141 -77.1450 142 -76.7079 143 -76.4551 144 -76.0730 145 -75.9988 146 -37.9632 147 -38.1262 148 -37.6310 149 -37.6417 150 -37.7673 151 -37.7725 152 -37.4821 153 -37.5227 154 -37.7631 155 -37.6619 156 -38.4084 157 -38.2164 158 -37.2905 159 -37.4174 160 -36.9762 161 -37.2943 162 -37.3392 163 -37.4319 164 -37.5866 165 -37.4524 166 -38.3005 167 -38.1286 168 -37.2433 169 -37.7266 170 -37.4163 171 -37.4419 172 -37.6356 173 -37.7362 174 -38.0426 175 -37.8649 176 -38.1796 177 -38.2679 178 -37.2786 179 -37.6877 180 -37.3844 181 -37.2068 182 -37.8929 183 -38.1224 184 -38.2056 185 -37.7512 186 -38.3364 187 -38.3720 188 -37.7170 189 -37.7533 190 -37.6030 191 -37.8209 192 -36.8948 193 -37.0576 194 -37.3379 195 -37.5862 196 -39.8462 197 -36.8216 E-fermi : -0.4037 XC(G=0): -7.3464 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9999 2.00000 2 -22.6734 2.00000 3 -22.6594 2.00000 4 -22.6268 2.00000 5 -22.6103 2.00000 6 -22.5762 2.00000 7 -22.5668 2.00000 8 -22.5410 2.00000 9 -22.4744 2.00000 10 -22.4488 2.00000 11 -22.4068 2.00000 12 -22.4034 2.00000 13 -22.3516 2.00000 14 -22.2950 2.00000 15 -22.2290 2.00000 16 -22.1022 2.00000 17 -22.0857 2.00000 18 -21.9851 2.00000 19 -21.9351 2.00000 20 -21.9028 2.00000 21 -21.8800 2.00000 22 -21.8662 2.00000 23 -21.8002 2.00000 24 -21.7441 2.00000 25 -21.5044 2.00000 26 -20.2869 2.00000 27 -19.9540 2.00000 28 -19.8905 2.00000 29 -19.8786 2.00000 30 -19.7771 2.00000 31 -19.7397 2.00000 32 -19.7378 2.00000 33 -19.7009 2.00000 34 -19.6558 2.00000 35 -19.3869 2.00000 36 -18.1707 2.00000 37 -18.1046 2.00000 38 -17.9779 2.00000 39 -17.9336 2.00000 40 -17.7581 2.00000 41 -17.2879 2.00000 42 -17.1361 2.00000 43 -17.1202 2.00000 44 -16.9812 2.00000 45 -16.9079 2.00000 46 -16.8498 2.00000 47 -16.7676 2.00000 48 -16.6909 2.00000 49 -16.5936 2.00000 50 -16.4100 2.00000 51 -16.0269 2.00000 52 -15.9581 2.00000 53 -15.8632 2.00000 54 -15.7566 2.00000 55 -15.6283 2.00000 56 -15.3673 2.00000 57 -15.2806 2.00000 58 -15.2536 2.00000 59 -15.0696 2.00000 60 -15.0145 2.00000 61 -14.9964 2.00000 62 -14.7875 2.00000 63 -14.7564 2.00000 64 -14.7265 2.00000 65 -14.4267 2.00000 66 -14.3410 2.00000 67 -14.2927 2.00000 68 -14.2245 2.00000 69 -14.1996 2.00000 70 -14.1797 2.00000 71 -14.0908 2.00000 72 -14.0286 2.00000 73 -13.9911 2.00000 74 -13.9741 2.00000 75 -13.9305 2.00000 76 -13.8715 2.00000 77 -13.7152 2.00000 78 -13.6497 2.00000 79 -13.4936 2.00000 80 -13.3880 2.00000 81 -13.0477 2.00000 82 -12.9243 2.00000 83 -12.8910 2.00000 84 -12.7905 2.00000 85 -12.6643 2.00000 86 -12.5718 2.00000 87 -12.5549 2.00000 88 -12.5093 2.00000 89 -12.4500 2.00000 90 -12.2894 2.00000 91 -12.1764 2.00000 92 -12.0066 2.00000 93 -11.9709 2.00000 94 -11.7484 2.00000 95 -11.7084 2.00000 96 -11.6249 2.00000 97 -11.4690 2.00000 98 -11.4541 2.00000 99 -11.3279 2.00000 100 -11.2097 2.00000 101 -11.1702 2.00000 102 -11.0739 2.00000 103 -11.0463 2.00000 104 -10.9966 2.00000 105 -10.9807 2.00000 106 -10.9011 2.00000 107 -10.8362 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 -3816.44637 118.58089 -2866.34946 -157.37636 2273.15402 1154.20513 Hartree 6022.56299 9693.21201 6578.87743 -294.01571 1164.16594 226.86430 E(xc) -2772.75386 -2774.49485 -2771.93754 1.05235 5.79425 4.96250 Local -10840.66827-18534.51592-12396.00363 479.40291 -3365.66814 -1300.05583 n-local -1259.74182 -1258.76983 -1258.23010 -8.24856 0.20051 -5.26678 augment 137.10974 139.32538 140.84422 -0.37901 2.26727 0.21627 Kinetic 11614.21405 11704.71950 11658.38476 -18.38491 -81.26730 -76.50174 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.9091594 -16.1284371 -18.5999384 2.0507085 -1.3534452 4.4238545 in kB -12.9844380 -10.5187109 -12.1305849 1.3374395 -0.8826955 2.8851677 external 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-0.002794 0.001103 -0.000312 5.40730 6.21026 9.70524 0.013330 -0.003807 0.002942 8.91703 3.29754 11.94391 -0.012136 0.011224 -0.001886 10.26777 7.70606 0.78751 0.003428 0.001351 0.004218 12.01392 9.43912 0.88732 0.004608 0.005264 0.005081 10.19985 11.48182 11.09841 0.008131 0.005334 -0.005071 8.46378 9.73606 10.96186 0.004630 0.002339 -0.006769 1.25869 11.84235 0.15072 0.001418 -0.001358 0.006932 1.81165 12.53259 2.47437 -0.003790 -0.000217 -0.004585 11.07487 13.07660 3.27630 -0.004099 0.003630 0.002823 10.52450 12.28759 1.00095 -0.003400 -0.000516 -0.002259 1.48303 1.82048 7.65340 0.002126 0.000400 0.001975 10.90979 12.23456 7.74370 -0.001543 -0.000243 -0.004686 9.79707 1.11810 11.97538 0.008952 0.004963 0.011194 9.14668 1.90163 0.67641 0.003036 0.000652 -0.002286 13.26993 2.67718 1.62256 -0.003462 -0.003027 -0.005348 0.47569 1.84607 12.93533 -0.008619 0.001071 0.003942 8.93046 4.07642 1.17201 -0.001163 -0.001860 0.011788 7.02569 5.24968 2.24278 -0.007670 0.006555 -0.009956 8.51049 4.13780 6.12159 0.000494 0.002112 0.004260 10.40250 2.90982 5.04298 0.001585 0.002038 -0.002791 7.25178 9.10109 7.24231 -0.004036 -0.003122 -0.003044 3.14269 6.13883 7.18788 0.003335 0.007321 0.000403 1.10838 10.12979 9.31814 -0.002561 0.001872 0.000391 13.41747 12.12445 9.97338 0.001641 0.000948 -0.000368 3.58339 0.30797 11.57594 -0.000061 0.001619 0.001041 4.74952 11.66099 11.05935 -0.006609 -0.000123 0.000165 13.25839 3.36751 11.25899 0.002280 -0.000336 0.010348 11.51904 3.43920 9.48159 -0.004338 -0.004103 0.004301 1.17155 4.99883 6.94877 0.003679 0.003631 -0.021347 2.92025 4.37357 8.58273 -0.004555 -0.004646 -0.003813 11.81302 7.27426 3.75638 -0.007340 0.002989 0.009145 9.74327 8.43133 8.25985 -0.000482 0.002741 -0.010818 7.79807 10.64220 2.47329 0.000666 -0.018680 -0.007477 6.38763 12.54216 1.74024 0.004854 0.000675 0.006987 7.86062 1.43273 5.02272 0.002967 -0.014727 -0.006918 9.28310 12.99494 5.76377 -0.002634 -0.004601 -0.002462 4.03639 2.72347 3.06189 0.007816 -0.000209 -0.015516 2.84155 3.46204 0.99414 0.002792 -0.005334 0.001506 5.85092 1.52284 12.12413 -0.006313 -0.005601 0.003103 7.06229 0.85213 0.61979 -0.003921 0.003999 -0.001097 11.30091 6.61388 10.40726 0.006362 -0.003550 0.002786 3.73517 2.86219 12.29070 -0.014879 0.002552 -0.009924 ----------------------------------------------------------------------------------- total drift: -0.015693 -0.031321 0.044465 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6313601952 eV energy without entropy= -1428.6801963833 energy(sigma->0) = -1428.64763892 d Force = 0.4779322E-04[ 0.288E-04, 0.668E-04] d Energy = 0.5498033E-04-0.719E-05 d Force =-0.3105371E+00[-0.311E+00,-0.311E+00] d Ewald =-0.3105371E+00 0.507E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.2494980E-03 (-0.7128552E-02) number of electron 692.0000055 magnetization augmentation part 29.5105102 magnetization free energy = -0.142863161334E+04 energy without entropy= -0.142868025236E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 2) --------------------------------------- eigenvalue-minimisations : 1036 total energy-change (2. order) :-0.1124169E-03 (-0.1529824E-03) number of electron 692.0000055 magnetization augmentation part 29.5106477 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9085 0.9085 free energy = -0.142863172576E+04 energy without entropy= -0.142868047762E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 3) --------------------------------------- eigenvalue-minimisations : 988 total energy-change (2. order) : 0.1135655E-04 (-0.5166110E-05) number of electron 692.0000055 magnetization augmentation part 29.5105720 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3504 0.8791 1.8217 free energy = -0.142863171440E+04 energy without entropy= -0.142868038180E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 4) --------------------------------------- eigenvalue-minimisations : 708 total energy-change (2. order) : 0.1992215E-05 (-0.2480733E-05) number of electron 692.0000055 magnetization augmentation part 29.5105720 magnetization free energy = -0.142863171241E+04 energy without entropy= -0.142868039991E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2464 3 -55.2651 4 -57.1741 5 -55.1122 6 -55.3156 7 -55.3312 8 -55.2153 9 -57.2548 10 -57.2755 11 -55.3650 12 -54.4479 13 -54.3287 14 -55.8792 15 -54.3813 16 -54.4977 17 -55.6880 18 -54.2656 19 -54.3668 20 -55.4065 21 -54.4210 22 -54.2588 23 -57.4279 24 -55.5381 25 -55.5339 26 -57.4701 27 -55.4378 28 -55.5434 29 -55.5093 30 -55.3574 31 -57.4047 32 -57.4503 33 -55.3225 34 -54.1328 35 -54.0827 36 -55.4452 37 -53.8931 38 -54.1532 39 -55.5849 40 -54.1510 41 -54.3212 42 -55.2688 43 -54.2814 44 -54.1410 45 -57.3194 46 -55.3455 47 -55.4255 48 -57.3112 49 -55.2930 50 -55.4970 51 -55.2666 52 -55.2130 53 -56.9544 54 -57.5105 55 -55.3810 56 -54.2130 57 -54.3036 58 -55.7120 59 -54.1852 60 -54.2829 61 -55.9925 62 -54.4015 63 -54.5715 64 -55.4146 65 -54.6751 66 -54.5168 67 -57.2308 68 -55.4008 69 -55.4005 70 -57.2921 71 -55.2411 72 -55.3425 73 -55.3939 74 -55.3233 75 -57.3320 76 -57.1741 77 -55.3179 78 -54.1828 79 -54.2378 80 -55.7613 81 -54.1491 82 -54.1975 83 -56.4671 84 -55.0523 85 -55.0426 86 -56.0587 87 -55.1961 88 -54.6349 89 -57.8858 90 -55.6142 91 -55.6210 92 -57.7322 93 -55.4276 94 -55.4554 95 -55.4377 96 -55.4156 97 -57.3603 98 -57.3075 99 -55.4603 100 -54.5550 101 -54.4418 102 -55.8788 103 -54.3247 104 -54.5314 105 -55.4768 106 -53.8051 107 -53.8664 108 -53.6634 109 -53.9901 110 -54.0618 111 -70.2758 112 -70.6330 113 -70.9089 114 -70.8760 115 -70.7012 116 -70.5778 117 -70.6081 118 -70.7013 119 -71.2035 120 -70.8084 121 -77.2676 122 -75.8440 123 -75.8188 124 -75.9566 125 -76.0112 126 -76.8721 127 -76.1017 128 -76.1913 129 -76.1446 130 -76.1539 131 -77.3047 132 -76.0985 133 -75.9468 134 -75.5354 135 -75.7670 136 -77.1959 137 -75.8598 138 -76.0280 139 -76.0144 140 -75.8827 141 -77.1488 142 -76.7063 143 -76.4544 144 -76.0737 145 -75.9995 146 -37.9629 147 -38.1249 148 -37.6313 149 -37.6402 150 -37.7638 151 -37.7736 152 -37.4813 153 -37.5225 154 -37.7619 155 -37.6610 156 -38.4098 157 -38.2178 158 -37.2899 159 -37.4177 160 -36.9755 161 -37.2937 162 -37.3387 163 -37.4332 164 -37.5849 165 -37.4496 166 -38.3001 167 -38.1276 168 -37.2469 169 -37.7261 170 -37.4180 171 -37.4440 172 -37.6394 173 -37.7335 174 -38.0417 175 -37.8657 176 -38.1804 177 -38.2690 178 -37.2788 179 -37.6879 180 -37.3842 181 -37.2077 182 -37.8923 183 -38.1181 184 -38.1981 185 -37.7519 186 -38.3387 187 -38.3723 188 -37.7128 189 -37.7562 190 -37.6068 191 -37.8208 192 -36.8955 193 -37.0591 194 -37.3381 195 -37.5872 196 -39.8484 197 -36.8197 E-fermi : -0.4029 XC(G=0): -7.3464 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9978 2.00000 2 -22.6742 2.00000 3 -22.6609 2.00000 4 -22.6277 2.00000 5 -22.6126 2.00000 6 -22.5759 2.00000 7 -22.5721 2.00000 8 -22.5414 2.00000 9 -22.4717 2.00000 10 -22.4485 2.00000 11 -22.4077 2.00000 12 -22.4037 2.00000 13 -22.3517 2.00000 14 -22.2908 2.00000 15 -22.2278 2.00000 16 -22.1030 2.00000 17 -22.0857 2.00000 18 -21.9863 2.00000 19 -21.9351 2.00000 20 -21.9041 2.00000 21 -21.8798 2.00000 22 -21.8667 2.00000 23 -21.7998 2.00000 24 -21.7420 2.00000 25 -21.4999 2.00000 26 -20.2865 2.00000 27 -19.9545 2.00000 28 -19.8896 2.00000 29 -19.8789 2.00000 30 -19.7764 2.00000 31 -19.7405 2.00000 32 -19.7368 2.00000 33 -19.7003 2.00000 34 -19.6556 2.00000 35 -19.3873 2.00000 36 -18.1715 2.00000 37 -18.1045 2.00000 38 -17.9782 2.00000 39 -17.9344 2.00000 40 -17.7582 2.00000 41 -17.2893 2.00000 42 -17.1352 2.00000 43 -17.1197 2.00000 44 -16.9807 2.00000 45 -16.9082 2.00000 46 -16.8502 2.00000 47 -16.7677 2.00000 48 -16.6902 2.00000 49 -16.5930 2.00000 50 -16.4105 2.00000 51 -16.0274 2.00000 52 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102 -11.0733 2.00000 103 -11.0460 2.00000 104 -10.9965 2.00000 105 -10.9809 2.00000 106 -10.9006 2.00000 107 -10.8360 2.00000 108 -10.6945 2.00000 109 -10.6561 2.00000 110 -10.5729 2.00000 111 -10.5508 2.00000 112 -10.5316 2.00000 113 -10.4229 2.00000 114 -10.3797 2.00000 115 -10.3405 2.00000 116 -10.2732 2.00000 117 -10.2679 2.00000 118 -10.2070 2.00000 119 -10.1867 2.00000 120 -10.1100 2.00000 121 -10.0576 2.00000 122 -10.0069 2.00000 123 -9.9216 2.00000 124 -9.8018 2.00000 125 -9.7123 2.00000 126 -9.5762 2.00000 127 -9.4764 2.00000 128 -9.4191 2.00000 129 -9.3289 2.00000 130 -9.2188 2.00000 131 -9.1758 2.00000 132 -9.1179 2.00000 133 -9.1004 2.00000 134 -9.0448 2.00000 135 -8.9529 2.00000 136 -8.8634 2.00000 137 -8.8190 2.00000 138 -8.8030 2.00000 139 -8.7881 2.00000 140 -8.7121 2.00000 141 -8.7032 2.00000 142 -8.4664 2.00000 143 -8.4020 2.00000 144 -8.3547 2.00000 145 -8.2858 2.00000 146 -8.1455 2.00000 147 -8.1084 2.00000 148 -8.0794 2.00000 149 -8.0172 2.00000 150 -7.9041 2.00000 151 -7.8674 2.00000 152 -7.8491 2.00000 153 -7.8014 2.00000 154 -7.7844 2.00000 155 -7.7131 2.00000 156 -7.6729 2.00000 157 -7.6275 2.00000 158 -7.5767 2.00000 159 -7.5323 2.00000 160 -7.4275 2.00000 161 -7.3954 2.00000 162 -7.3463 2.00000 163 -7.3011 2.00000 164 -7.2179 2.00000 165 -7.1934 2.00000 166 -7.1584 2.00000 167 -7.1432 2.00000 168 -7.1229 2.00000 169 -7.1186 2.00000 170 -7.1041 2.00000 171 -7.0541 2.00000 172 -7.0318 2.00000 173 -7.0192 2.00000 174 -7.0038 2.00000 175 -6.9633 2.00000 176 -6.9359 2.00000 177 -6.9123 2.00000 178 -6.8893 2.00000 179 -6.8544 2.00000 180 -6.8238 2.00000 181 -6.8160 2.00000 182 -6.7986 2.00000 183 -6.7488 2.00000 184 -6.7426 2.00000 185 -6.6917 2.00000 186 -6.6847 2.00000 187 -6.6619 2.00000 188 -6.6371 2.00000 189 -6.5906 2.00000 190 -6.5710 2.00000 191 -6.5241 2.00000 192 -6.4808 2.00000 193 -6.4628 2.00000 194 -6.4405 2.00000 195 -6.3977 2.00000 196 -6.3851 2.00000 197 -6.3785 2.00000 198 -6.3585 2.00000 199 -6.3372 2.00000 200 -6.2949 2.00000 201 -6.2704 2.00000 202 -6.2256 2.00000 203 -6.1955 2.00000 204 -6.1792 2.00000 205 -6.1459 2.00000 206 -6.1247 2.00000 207 -6.1070 2.00000 208 -6.1033 2.00000 209 -6.0526 2.00000 210 -6.0251 2.00000 211 -6.0041 2.00000 212 -5.9955 2.00000 213 -5.9527 2.00000 214 -5.9437 2.00000 215 -5.9187 2.00000 216 -5.9088 2.00000 217 -5.8909 2.00000 218 -5.8693 2.00000 219 -5.8521 2.00000 220 -5.8292 2.00000 221 -5.7988 2.00000 222 -5.7711 2.00000 223 -5.7540 2.00000 224 -5.7127 2.00000 225 -5.6880 2.00000 226 -5.6831 2.00000 227 -5.6384 2.00000 228 -5.6206 2.00000 229 -5.5787 2.00000 230 -5.5509 2.00000 231 -5.5330 2.00000 232 -5.5175 2.00000 233 -5.5168 2.00000 234 -5.4606 2.00000 235 -5.4505 2.00000 236 -5.4024 2.00000 237 -5.3810 2.00000 238 -5.3592 2.00000 239 -5.3298 2.00000 240 -5.3080 2.00000 241 -5.2863 2.00000 242 -5.2585 2.00000 243 -5.2407 2.00000 244 -5.2032 2.00000 245 -5.1922 2.00000 246 -5.1766 2.00000 247 -5.1188 2.00000 248 -5.1061 2.00000 249 -5.0910 2.00000 250 -5.0814 2.00000 251 -5.0573 2.00000 252 -5.0112 2.00000 253 -4.9789 2.00000 254 -4.9630 2.00000 255 -4.9420 2.00000 256 -4.9194 2.00000 257 -4.8548 2.00000 258 -4.8426 2.00000 259 -4.8167 2.00000 260 -4.7837 2.00000 261 -4.7696 2.00000 262 -4.7394 2.00000 263 -4.6951 2.00000 264 -4.6448 2.00000 265 -4.6312 2.00000 266 -4.5628 2.00000 267 -4.4910 2.00000 268 -4.3965 2.00000 269 -4.3450 2.00000 270 -4.3184 2.00000 271 -4.2986 2.00000 272 -4.1492 2.00000 273 -4.1409 2.00000 274 -4.1127 2.00000 275 -4.0803 2.00000 276 -3.9923 2.00000 277 -3.9917 2.00000 278 -3.8661 2.00000 279 -3.8102 2.00000 280 -3.7122 2.00000 281 -3.6040 2.00000 282 -3.5626 2.00000 283 -3.4571 2.00000 284 -3.4478 2.00000 285 -3.4219 2.00000 286 -3.4101 2.00000 287 -3.2721 2.00000 288 -3.1405 2.00000 289 -3.0557 2.00000 290 -2.9864 2.00000 291 -2.9376 2.00000 292 -2.9115 2.00000 293 -2.8721 2.00000 294 -2.8686 2.00000 295 -2.8488 2.00000 296 -2.8117 2.00000 297 -2.7838 2.00000 298 -2.7540 2.00000 299 -2.7440 2.00000 300 -2.6839 2.00000 301 -2.6418 2.00000 302 -2.6309 2.00000 303 -2.6021 2.00000 304 -2.5658 2.00000 305 -2.5143 2.00000 306 -2.4951 2.00000 307 -2.4758 2.00000 308 -2.3936 2.00000 309 -2.3809 2.00000 310 -2.3772 2.00000 311 -2.3577 2.00000 312 -2.3261 2.00000 313 -2.3056 2.00000 314 -2.2925 2.00000 315 -2.2389 2.00000 316 -2.2224 2.00000 317 -2.1900 2.00000 318 -2.0766 2.00000 319 -1.9892 2.00000 320 -1.9398 2.00000 321 -1.8933 2.00000 322 -1.8691 2.00000 323 -1.8523 2.00000 324 -1.8191 2.00000 325 -1.8065 2.00000 326 -1.7933 2.00000 327 -1.7792 2.00000 328 -1.7491 2.00000 329 -1.6943 2.00000 330 -1.6471 2.00000 331 -1.6391 2.00000 332 -1.5646 2.00000 333 -1.5557 2.00000 334 -1.5080 2.00000 335 -1.5026 2.00000 336 -1.4699 2.00000 337 -1.4578 2.00000 338 -1.4141 2.00000 339 -1.3967 2.00000 340 -1.3227 2.00000 341 -1.2106 2.00000 342 -0.8998 2.00248 343 -0.7300 2.04289 344 -0.6441 2.07080 345 -0.5603 1.97330 346 -0.5403 1.91052 347 0.4814 -0.00000 348 0.5884 -0.00000 349 0.7846 -0.00000 350 0.8410 -0.00000 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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 -3817.13782 118.62670 -2865.53330 -157.37781 2272.78734 1155.19106 Hartree 6022.27840 9693.19680 6579.32035 -293.93176 1164.06216 227.32994 E(xc) -2772.75317 -2774.49264 -2771.93333 1.05223 5.79313 4.96435 Local -10839.75867-18534.54291-12397.21547 479.28791 -3365.24922 -1301.39981 n-local -1259.73973 -1258.77678 -1258.23212 -8.25066 0.20184 -5.26684 augment 137.11051 139.32508 140.84374 -0.37839 2.26787 0.21448 Kinetic 11614.23012 11704.70096 11658.33953 -18.35790 -81.25029 -76.56569 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.9559708 -16.1484027 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8.93024 4.07636 1.17200 0.000317 -0.001274 -0.003263 7.02526 5.24955 2.24245 -0.003935 0.003674 -0.007832 8.51023 4.13805 6.12150 0.000763 0.001729 0.001541 10.40240 2.91012 5.04298 0.003061 0.001009 -0.002368 7.25155 9.10098 7.24207 -0.005200 -0.003318 -0.002464 3.14247 6.13873 7.18782 0.000734 0.005275 0.000035 1.10817 10.12968 9.31803 -0.003838 -0.000090 -0.000533 13.41729 12.12426 9.97345 -0.000892 0.000482 -0.001055 3.58322 0.30770 11.57591 -0.001561 -0.000794 -0.000457 4.74926 11.66067 11.05914 -0.005673 -0.000433 0.000253 13.25885 3.36735 11.25909 0.002564 -0.001281 0.005452 11.51908 3.43924 9.48196 0.010768 -0.001648 0.000898 1.17134 4.99854 6.94826 -0.001955 -0.006187 -0.001572 2.92027 4.37302 8.58208 -0.004921 -0.004807 -0.004163 11.81283 7.27410 3.75667 -0.005026 0.001633 0.002787 9.74329 8.43137 8.25984 -0.000948 0.002026 -0.008395 7.79798 10.64202 2.47343 0.001484 -0.008092 -0.001074 6.38780 12.54223 1.74032 0.000853 -0.001565 0.000686 7.86086 1.43271 5.02274 0.003733 -0.004411 0.000283 9.28304 12.99485 5.76405 -0.000489 -0.004952 -0.000652 4.03691 2.72381 3.06202 0.005318 0.000997 -0.012216 2.84153 3.46213 0.99461 -0.000049 -0.003276 0.001483 5.85019 1.52243 12.12411 -0.005199 -0.005834 0.003678 7.06206 0.85207 0.61957 -0.001097 0.002006 -0.001820 11.30116 6.61364 10.40746 0.000624 -0.004692 -0.002438 3.73460 2.86197 12.29102 -0.011164 0.000594 -0.005630 ----------------------------------------------------------------------------------- total drift: -0.011834 -0.028685 0.056358 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6317124099 eV energy without entropy= -1428.6803999147 energy(sigma->0) = -1428.64794158 d Force = 0.3468271E-03[ 0.156E-03, 0.538E-03] d Energy = 0.3522148E-03-0.539E-05 d Force =-0.1705272E+00[-0.171E+00,-0.170E+00] d Ewald =-0.1705271E+00-0.268E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000352 1 .order -0.000347 -0.000538 -0.000156 (g-gl).g = 0.106E-02 g.g = 0.175E-02 gl.gl = 0.192E-02 g(Force) = 0.175E-02 g(Stress)= 0.000E+00 ortho = 0.244E-03 gamma = 0.55330 trial = 0.28558 opt step = 0.40166 (harmonic = 0.40166) maximal distance =0.00112012 next E = -1428.631739 (d E = -0.00038) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1726637E-04 (-0.1185390E-02) number of electron 692.0000055 magnetization augmentation part 29.5104977 magnetization free energy = -0.142863173167E+04 energy without entropy= -0.142868030818E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 2) --------------------------------------- eigenvalue-minimisations : 1044 total energy-change (2. order) :-0.2002246E-04 (-0.2602366E-04) number of electron 692.0000055 magnetization augmentation part 29.5105779 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9232 0.9232 free energy = -0.142863175169E+04 energy without entropy= -0.142868035915E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 3) --------------------------------------- eigenvalue-minimisations : 540 total energy-change (2. order) : 0.1869274E-05 (-0.7233879E-06) number of electron 692.0000055 magnetization augmentation part 29.5105779 magnetization free energy = -0.142863174982E+04 energy without entropy= -0.142868031760E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2467 3 -55.2651 4 -57.1739 5 -55.1122 6 -55.3156 7 -55.3311 8 -55.2154 9 -57.2554 10 -57.2758 11 -55.3658 12 -54.4485 13 -54.3295 14 -55.8798 15 -54.3824 16 -54.4986 17 -55.6885 18 -54.2655 19 -54.3668 20 -55.4066 21 -54.4211 22 -54.2588 23 -57.4278 24 -55.5380 25 -55.5338 26 -57.4702 27 -55.4378 28 -55.5431 29 -55.5091 30 -55.3574 31 -57.4044 32 -57.4502 33 -55.3224 34 -54.1322 35 -54.0824 36 -55.4454 37 -53.8930 38 -54.1527 39 -55.5847 40 -54.1510 41 -54.3213 42 -55.2688 43 -54.2813 44 -54.1408 45 -57.3192 46 -55.3457 47 -55.4256 48 -57.3113 49 -55.2929 50 -55.4973 51 -55.2671 52 -55.2132 53 -56.9542 54 -57.5106 55 -55.3811 56 -54.2130 57 -54.3036 58 -55.7119 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 -3817.41875 118.64530 -2865.20140 -157.37827 2272.63835 1155.59154 Hartree 6022.12409 9693.25856 6579.54598 -293.88568 1164.06426 227.49218 E(xc) -2772.75274 -2774.49161 -2771.93136 1.05226 5.79273 4.96509 Local -10839.33822-18534.62513-12397.75742 479.23284 -3365.12788 -1301.91876 n-local -1259.73285 -1258.77633 -1258.22892 -8.24507 0.20650 -5.26863 augment 137.11099 139.32572 140.84430 -0.37912 2.26798 0.21416 Kinetic 11614.23153 11704.70157 11658.32400 -18.36106 -81.23795 -76.59310 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.9615569 -16.1475464 -18.5904432 2.0358963 -1.3960078 4.4824671 in kB -13.0186109 -10.5311737 -12.1243923 1.3277793 -0.9104541 2.9233940 external PRESSURE = -11.8913923 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.499E+02 -.128E+02 -.775E+02 0.534E+02 0.140E+02 0.798E+02 -.351E+01 -.115E+01 -.229E+01 0.554E-03 0.187E-03 -.485E-03 -.572E+02 0.710E+02 -.962E+02 0.577E+02 -.717E+02 0.968E+02 -.502E+00 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0.002243 0.002823 1.72194 13.17635 10.67572 -0.007022 0.002001 -0.000867 3.05240 12.97771 11.05972 0.000304 -0.006366 -0.000179 3.70840 11.78099 10.77060 -0.001343 0.002112 0.001919 1.51211 3.62200 10.07351 0.019021 -0.008283 0.017468 0.10605 3.06231 10.24659 0.003544 0.002203 -0.010339 12.57575 3.59630 9.26712 -0.026040 -0.018198 0.026740 12.96814 4.30411 8.18284 0.003222 0.017762 -0.020390 0.90484 4.51924 7.89085 -0.011397 0.010918 -0.029616 1.86759 4.16519 8.77128 0.021330 -0.010843 0.017884 11.08466 5.87828 7.97921 0.002329 -0.001050 0.008105 10.87367 6.99981 7.05862 -0.005058 -0.002146 0.003503 11.51206 6.70749 5.84446 0.000620 0.006195 -0.007937 12.29537 5.46049 6.03305 0.013803 -0.013394 -0.015466 11.38370 7.52884 4.72647 0.003454 -0.012454 0.010641 10.62739 8.67694 4.93963 -0.004010 0.000845 0.001546 10.10752 9.01429 6.19127 0.004797 -0.003791 0.006454 10.19019 8.18318 7.29656 -0.002419 0.002110 0.002920 9.32925 10.26119 6.06266 -0.002201 0.005352 -0.002896 10.09276 9.65673 3.95794 -0.008246 0.011746 0.002425 8.61106 11.68947 4.17558 0.001544 0.017502 0.010407 7.82226 11.58077 3.02609 0.003123 -0.011900 -0.003571 7.03729 12.65553 2.60687 0.004601 0.014334 0.015420 7.04290 0.37374 3.35136 0.008413 -0.011188 0.000797 7.87435 0.49513 4.47079 0.000282 -0.009520 -0.004869 8.65860 12.90147 4.87797 0.000113 0.003206 -0.002014 5.59368 1.73208 1.95347 -0.004853 -0.001018 -0.003226 4.40997 2.46675 2.06919 0.016354 -0.001840 0.008873 3.75583 2.87258 0.90915 -0.010891 0.008345 -0.002017 4.26254 2.54125 13.18666 0.002670 -0.000883 0.020477 5.44333 1.80433 13.09569 -0.009763 0.001424 -0.006659 6.12783 1.40560 0.70483 0.008700 -0.003503 0.012062 12.08041 6.86879 11.02289 0.004092 0.000995 0.003204 3.38432 8.50656 1.86465 0.002282 0.002394 0.012215 6.19126 2.15099 8.89675 -0.005450 0.002665 -0.005282 8.42098 7.45171 12.40156 0.001749 0.005162 -0.001381 13.38215 13.01895 4.43429 0.001481 0.002825 0.002263 12.27380 1.05616 10.94288 0.008746 0.002599 -0.009357 6.71513 5.62809 4.91520 -0.002868 0.014147 -0.003833 3.75370 9.65461 9.50283 -0.004962 0.001316 0.004077 12.04685 5.03749 7.38323 -0.004581 -0.002945 0.010087 9.30175 10.56999 4.69882 0.003256 -0.011929 -0.005879 3.79664 11.11174 6.74711 0.002455 0.004369 0.002581 12.19667 4.85574 12.18630 0.002318 -0.000950 0.000829 12.54780 8.96953 10.14161 0.001908 -0.008354 0.005789 3.07556 6.26226 2.48634 0.001816 -0.001898 0.008315 3.32596 10.49583 0.61548 0.002178 -0.003049 -0.001847 12.27542 11.47809 12.74073 0.006320 0.004718 0.003634 7.73334 1.04086 10.27887 0.001293 -0.002852 0.008935 4.82708 3.83220 8.01066 -0.001690 0.004262 -0.009141 9.76424 5.75059 13.33587 0.003326 0.003761 0.007753 6.53024 8.44091 11.40227 -0.002899 0.006069 -0.000845 10.91789 2.78240 2.58477 -0.005452 0.001999 0.008561 11.92991 11.29605 5.08384 -0.002824 -0.000773 -0.001682 1.51448 1.25949 4.62495 0.001613 -0.001532 -0.001627 10.34039 13.31819 10.34863 -0.008495 -0.000786 -0.001540 2.29367 3.67770 11.03002 -0.011473 -0.002781 -0.024853 1.22359 0.99479 10.88723 -0.003402 -0.005020 -0.002023 4.70781 4.42116 5.13643 -0.004895 0.001732 -0.003407 8.17908 7.43893 4.90433 -0.002507 -0.002748 -0.002828 2.02115 8.07772 9.19083 -0.005314 -0.004272 -0.001300 5.91767 10.59912 9.39719 -0.007823 -0.004047 -0.006230 6.22763 1.45304 3.15130 0.000000 -0.000290 -0.003478 10.53815 5.67872 9.06292 0.003345 -0.000070 -0.002816 13.03710 4.88835 5.25343 -0.016128 0.012473 0.004056 8.77451 10.88204 6.96622 0.000679 -0.001965 0.007401 10.23481 9.67088 2.75016 -0.001183 0.002941 -0.004517 1.36454 9.90572 11.98567 -0.001065 -0.006939 0.001556 1.03894 5.27247 0.49998 0.000116 0.005415 0.002246 5.22439 10.37242 2.43374 -0.001342 0.002737 0.007220 5.39592 11.63236 4.56831 0.000764 0.003748 0.001622 2.21369 9.24067 6.22055 0.002728 0.008459 -0.006738 2.05384 7.97073 4.08836 0.000137 0.007827 0.003171 6.51073 11.58293 6.73956 -0.001834 0.000430 -0.001519 7.52849 0.09758 7.76697 0.008354 -0.003368 0.001538 3.61652 1.72870 8.55517 -0.000867 -0.000439 0.002909 2.59076 13.15873 7.53391 0.001427 0.002396 -0.000194 5.40828 6.21069 9.70468 0.008563 -0.001140 -0.000546 8.91658 3.29774 11.94460 -0.006686 0.007621 0.001552 10.26764 7.70657 0.78775 0.002295 0.002656 0.002361 12.01390 9.43953 0.88757 0.008192 0.006700 0.007311 10.20082 11.48169 11.09767 0.009794 0.005291 -0.003519 8.46465 9.73608 10.96111 0.005863 0.001867 -0.004996 1.25935 11.84224 0.15083 0.003592 -0.002125 0.004567 1.81200 12.53249 2.47446 0.004006 0.000484 -0.000464 11.07512 13.07687 3.27601 0.001831 0.001071 -0.002451 10.52498 12.28790 1.00048 0.007707 0.000398 0.002378 1.48311 1.81999 7.65368 0.000459 -0.000819 0.001882 10.90962 12.23463 7.74349 0.001531 0.002750 -0.003915 9.79690 1.11852 11.97533 -0.004187 -0.001344 0.000714 9.14652 1.90196 0.67622 0.002791 0.001353 -0.001182 13.26982 2.67708 1.62249 0.003021 -0.000528 0.000017 0.47550 1.84604 12.93535 -0.000702 -0.000558 -0.000304 8.93016 4.07634 1.17199 0.000829 -0.001053 -0.009325 7.02508 5.24949 2.24232 -0.002425 0.002337 -0.006908 8.51012 4.13815 6.12146 0.000831 0.001617 0.000817 10.40236 2.91024 5.04298 0.003777 0.000579 -0.002099 7.25146 9.10093 7.24198 -0.005628 -0.003251 -0.002227 3.14238 6.13869 7.18780 -0.000260 0.004522 -0.000093 1.10808 10.12964 9.31798 -0.004283 -0.000736 -0.000730 13.41721 12.12419 9.97348 -0.001836 0.000261 -0.001244 3.58315 0.30759 11.57590 -0.002117 -0.001609 -0.000875 4.74915 11.66055 11.05905 -0.005215 -0.000627 0.000340 13.25903 3.36729 11.25913 0.002710 -0.001658 0.003533 11.51909 3.43926 9.48211 0.016882 -0.000545 -0.000445 1.17126 4.99842 6.94806 -0.004189 -0.010295 0.006458 2.92028 4.37279 8.58182 -0.005220 -0.005126 -0.004361 11.81275 7.27403 3.75678 -0.004106 0.001066 0.000211 9.74330 8.43139 8.25983 -0.001099 0.001748 -0.007384 7.79795 10.64194 2.47349 0.001797 -0.003739 0.001658 6.38786 12.54226 1.74035 -0.000977 -0.002531 -0.001993 7.86095 1.43270 5.02275 0.004149 0.000080 0.003452 9.28301 12.99482 5.76416 0.000433 -0.005051 0.000197 4.03712 2.72395 3.06207 0.004211 0.001665 -0.010674 2.84152 3.46217 0.99480 -0.001068 -0.002500 0.001588 5.84990 1.52226 12.12410 -0.004753 -0.005969 0.004125 7.06197 0.85205 0.61949 0.000316 0.001134 -0.002107 11.30126 6.61354 10.40754 -0.001615 -0.005138 -0.004477 3.73436 2.86188 12.29115 -0.009961 -0.000054 -0.004283 ----------------------------------------------------------------------------------- total drift: -0.013341 -0.032416 0.048419 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6317498217 eV energy without entropy= -1428.6803176000 energy(sigma->0) = -1428.64793908 d Force = 0.3684939E-04[ 0.105E-04, 0.632E-04] d Energy = 0.3741177E-04-0.562E-06 d Force =-0.6956107E-01[-0.696E-01,-0.695E-01] d Ewald =-0.6956110E-01 0.315E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1726054E-03 (-0.7543473E-02) number of electron 692.0000053 magnetization augmentation part 29.5107898 magnetization free energy = -0.142863192430E+04 energy without entropy= -0.142868043858E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 2) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) :-0.1261853E-03 (-0.1643831E-03) number of electron 692.0000053 magnetization augmentation part 29.5110136 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9763 0.9763 free energy = -0.142863205048E+04 energy without entropy= -0.142868056569E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 3) --------------------------------------- eigenvalue-minimisations : 964 total energy-change (2. order) : 0.1124334E-04 (-0.4745755E-05) number of electron 692.0000053 magnetization augmentation part 29.5108910 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4792 1.0058 1.9526 free energy = -0.142863203924E+04 energy without entropy= -0.142868056215E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 4) --------------------------------------- eigenvalue-minimisations : 604 total energy-change (2. order) : 0.8899733E-06 (-0.2009369E-05) number of electron 692.0000053 magnetization augmentation part 29.5108910 magnetization free energy = -0.142863203835E+04 energy without entropy= -0.142868053835E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2463 3 -55.2647 4 -57.1737 5 -55.1119 6 -55.3156 7 -55.3310 8 -55.2152 9 -57.2556 10 -57.2763 11 -55.3677 12 -54.4503 13 -54.3314 14 -55.8818 15 -54.3843 16 -54.5001 17 -55.6883 18 -54.2655 19 -54.3670 20 -55.4065 21 -54.4210 22 -54.2585 23 -57.4285 24 -55.5378 25 -55.5336 26 -57.4702 27 -55.4370 28 -55.5429 29 -55.5090 30 -55.3566 31 -57.4045 32 -57.4499 33 -55.3218 34 -54.1318 35 -54.0818 36 -55.4447 37 -53.8924 38 -54.1522 39 -55.5846 40 -54.1507 41 -54.3211 42 -55.2688 43 -54.2816 44 -54.1410 45 -57.3195 46 -55.3457 47 -55.4256 48 -57.3111 49 -55.2931 50 -55.4971 51 -55.2670 52 -55.2131 53 -56.9544 54 -57.5107 55 -55.3812 56 -54.2128 57 -54.3036 58 -55.7124 59 -54.1853 60 -54.2829 61 -55.9920 62 -54.4002 63 -54.5710 64 -55.4132 65 -54.6741 66 -54.5157 67 -57.2310 68 -55.4011 69 -55.4006 70 -57.2916 71 -55.2411 72 -55.3429 73 -55.3937 74 -55.3227 75 -57.3318 76 -57.1748 77 -55.3174 78 -54.1825 79 -54.2374 80 -55.7612 81 -54.1488 82 -54.1970 83 -56.4661 84 -55.0526 85 -55.0423 86 -56.0586 87 -55.1952 88 -54.6341 89 -57.8846 90 -55.6141 91 -55.6205 92 -57.7327 93 -55.4270 94 -55.4555 95 -55.4374 96 -55.4150 97 -57.3615 98 -57.3073 99 -55.4601 100 -54.5551 101 -54.4415 102 -55.8786 103 -54.3244 104 -54.5310 105 -55.4761 106 -53.8041 107 -53.8660 108 -53.6626 109 -53.9897 110 -54.0611 111 -70.2753 112 -70.6343 113 -70.9102 114 -70.8762 115 -70.7008 116 -70.5765 117 -70.6075 118 -70.7004 119 -71.2025 120 -70.8094 121 -77.2702 122 -75.8451 123 -75.8189 124 -75.9573 125 -76.0115 126 -76.8704 127 -76.1019 128 -76.1909 129 -76.1437 130 -76.1530 131 -77.3064 132 -76.0984 133 -75.9465 134 -75.5358 135 -75.7681 136 -77.1970 137 -75.8612 138 -76.0275 139 -76.0148 140 -75.8845 141 -77.1501 142 -76.7044 143 -76.4572 144 -76.0756 145 -75.9985 146 -37.9637 147 -38.1253 148 -37.6332 149 -37.6409 150 -37.7641 151 -37.7779 152 -37.4801 153 -37.5217 154 -37.7608 155 -37.6596 156 -38.4131 157 -38.2217 158 -37.2869 159 -37.4146 160 -36.9734 161 -37.2913 162 -37.3392 163 -37.4348 164 -37.5839 165 -37.4489 166 -38.2982 167 -38.1278 168 -37.2489 169 -37.7278 170 -37.4175 171 -37.4472 172 -37.6401 173 -37.7304 174 -38.0365 175 -37.8663 176 -38.1822 177 -38.2715 178 -37.2794 179 -37.6881 180 -37.3826 181 -37.2089 182 -37.8901 183 -38.1184 184 -38.1938 185 -37.7543 186 -38.3406 187 -38.3737 188 -37.7090 189 -37.7569 190 -37.6096 191 -37.8211 192 -36.8972 193 -37.0633 194 -37.3388 195 -37.5887 196 -39.8482 197 -36.8127 E-fermi : -0.4021 XC(G=0): -7.3463 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9976 2.00000 2 -22.6755 2.00000 3 -22.6650 2.00000 4 -22.6272 2.00000 5 -22.6158 2.00000 6 -22.5746 2.00000 7 -22.5744 2.00000 8 -22.5415 2.00000 9 -22.4751 2.00000 10 -22.4479 2.00000 11 -22.4083 2.00000 12 -22.4040 2.00000 13 -22.3525 2.00000 14 -22.2889 2.00000 15 -22.2288 2.00000 16 -22.1019 2.00000 17 -22.0839 2.00000 18 -21.9866 2.00000 19 -21.9344 2.00000 20 -21.9045 2.00000 21 -21.8820 2.00000 22 -21.8677 2.00000 23 -21.7990 2.00000 24 -21.7439 2.00000 25 -21.5044 2.00000 26 -20.2867 2.00000 27 -19.9553 2.00000 28 -19.8890 2.00000 29 -19.8799 2.00000 30 -19.7757 2.00000 31 -19.7416 2.00000 32 -19.7356 2.00000 33 -19.6996 2.00000 34 -19.6548 2.00000 35 -19.3874 2.00000 36 -18.1715 2.00000 37 -18.1048 2.00000 38 -17.9785 2.00000 39 -17.9351 2.00000 40 -17.7586 2.00000 41 -17.2889 2.00000 42 -17.1343 2.00000 43 -17.1190 2.00000 44 -16.9797 2.00000 45 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8.44123 11.40172 0.000967 -0.000884 0.002395 10.91769 2.78266 2.58491 0.005276 -0.004394 -0.003876 11.92976 11.29600 5.08361 0.000187 0.003285 -0.000125 1.51465 1.25932 4.62501 -0.000436 -0.002227 -0.000666 10.33999 13.31834 10.34847 -0.002375 0.000120 -0.003546 2.29404 3.67710 11.02918 0.004975 -0.001801 0.005076 1.22339 0.99446 10.88730 -0.004575 -0.001157 -0.002307 4.70751 4.42112 5.13610 -0.005714 -0.000771 -0.002852 8.17894 7.43865 4.90424 0.000092 0.000508 -0.002555 2.02088 8.07747 9.19067 -0.007125 -0.004388 -0.000540 5.91729 10.59914 9.39675 0.002808 0.004957 -0.000570 6.22792 1.45312 3.15119 0.002026 -0.000520 0.002990 10.53825 5.67875 9.06311 0.003627 -0.000278 -0.003428 13.03662 4.88839 5.25339 0.004247 -0.003796 -0.014907 8.77457 10.88193 6.96652 -0.000559 0.000985 0.005348 10.23458 9.67090 2.75022 -0.000775 0.002925 0.000340 1.36466 9.90546 11.98571 -0.000806 -0.002955 -0.000122 1.03894 5.27259 0.50039 0.000407 0.003211 0.003606 5.22443 10.37256 2.43393 -0.001121 0.002032 0.005876 5.39614 11.63259 4.56851 -0.000049 0.002691 0.001207 2.21346 9.24116 6.22066 0.002124 0.007800 -0.006204 2.05354 7.97119 4.08856 -0.004467 0.002223 0.001217 6.51073 11.58302 6.73966 -0.003985 0.002779 -0.000189 7.52875 0.09759 7.76722 0.004117 -0.003277 0.000764 3.61659 1.72885 8.55546 0.000642 -0.002029 0.001513 2.59087 13.15895 7.53409 0.004168 0.002194 -0.000351 5.40905 6.21096 9.70430 0.000484 0.005017 -0.005617 8.91619 3.29799 11.94507 0.001940 0.000453 0.006556 10.26759 7.70694 0.78795 0.002149 0.007978 -0.002553 12.01401 9.43989 0.88784 0.001326 0.006251 0.000547 10.20159 11.48168 11.09713 0.009158 0.000098 -0.000056 8.46530 9.73612 10.96056 0.009623 0.001610 -0.000997 1.25983 11.84214 0.15097 0.004635 -0.002652 0.002286 1.81228 12.53244 2.47451 0.006722 0.000579 0.000786 11.07531 13.07706 3.27579 0.002895 0.000499 -0.003194 10.52540 12.28810 1.00021 0.005905 -0.000031 0.000862 1.48316 1.81966 7.65388 -0.003128 -0.003220 0.001951 10.90953 12.23471 7.74330 0.001411 0.002773 -0.003446 9.79672 1.11878 11.97531 -0.005319 -0.002264 -0.001020 9.14646 1.90220 0.67608 -0.004858 0.000882 0.000306 13.26979 2.67701 1.62244 0.001005 -0.001550 -0.002232 0.47538 1.84600 12.93536 0.004880 -0.001212 -0.002033 8.92997 4.07626 1.17184 0.001576 -0.001403 -0.009282 7.02465 5.24940 2.24191 0.001607 -0.000815 -0.005360 8.50990 4.13840 6.12138 0.001767 0.000986 -0.010806 10.40232 2.91053 5.04295 0.005030 -0.000320 -0.001154 7.25118 9.10078 7.24174 -0.002696 -0.001176 -0.002177 3.14217 6.13867 7.18774 -0.006512 0.000324 -0.000150 1.10782 10.12952 9.31786 -0.004584 -0.001498 -0.000979 13.41702 12.12402 9.97353 -0.003462 -0.000016 -0.001739 3.58296 0.30732 11.57586 -0.003792 -0.004606 -0.002620 4.74883 11.66025 11.05886 -0.002389 -0.000726 0.001242 13.25948 3.36712 11.25927 0.004849 -0.004293 -0.005037 11.51938 3.43929 9.48244 0.008075 -0.002338 0.002120 1.17101 4.99800 6.94770 -0.004488 -0.010789 0.009216 2.92022 4.37221 8.58116 0.004428 -0.003797 -0.005214 11.81252 7.27390 3.75705 -0.001827 -0.000774 -0.004121 9.74331 8.43146 8.25971 -0.003531 0.002187 -0.000780 7.79789 10.64172 2.47365 0.002573 0.002825 0.005643 6.38800 12.54228 1.74040 -0.000037 -0.002145 -0.000485 7.86123 1.43268 5.02281 0.004359 0.004816 0.006670 9.28296 12.99466 5.76442 0.001982 -0.004386 0.001616 4.03765 2.72429 3.06203 0.001200 0.003479 -0.000919 2.84148 3.46222 0.99524 -0.008836 0.002960 0.002074 5.84916 1.52180 12.12415 -0.003956 -0.005965 0.001787 7.06177 0.85201 0.61926 0.006354 -0.002767 -0.002002 11.30146 6.61325 10.40765 -0.002426 -0.004844 -0.005560 3.73369 2.86168 12.29137 -0.000442 -0.005441 0.010242 ----------------------------------------------------------------------------------- total drift: -0.010185 -0.025606 0.063977 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6320383484 eV energy without entropy= -1428.6805383493 energy(sigma->0) = -1428.64820502 d Force = 0.2803297E-03[ 0.128E-03, 0.433E-03] d Energy = 0.2885267E-03-0.820E-05 d Force =-0.2315477E+00[-0.232E+00,-0.231E+00] d Ewald =-0.2315478E+00 0.130E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000289 1 .order -0.000280 -0.000433 -0.000128 (g-gl).g = 0.148E-02 g.g = 0.133E-02 gl.gl = 0.175E-02 g(Force) = 0.133E-02 g(Stress)= 0.000E+00 ortho = 0.903E-04 gamma = 0.84346 trial = 0.30880 opt step = 0.43808 (harmonic = 0.43808) maximal distance =0.00109511 next E = -1428.632057 (d E = -0.00031) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1405326E-04 (-0.1334103E-02) number of electron 692.0000052 magnetization augmentation part 29.5109924 magnetization free energy = -0.142863205329E+04 energy without entropy= -0.142868053441E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 2) --------------------------------------- eigenvalue-minimisations : 1036 total energy-change (2. order) :-0.2366683E-04 (-0.2977821E-04) number of electron 692.0000052 magnetization augmentation part 29.5110921 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9660 0.9660 free energy = -0.142863207696E+04 energy without entropy= -0.142868055821E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 3) --------------------------------------- eigenvalue-minimisations : 540 total energy-change (2. order) : 0.1948269E-05 (-0.6905944E-06) number of electron 692.0000052 magnetization augmentation part 29.5110921 magnetization free energy = -0.142863207501E+04 energy without entropy= -0.142868055862E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2463 3 -55.2645 4 -57.1737 5 -55.1117 6 -55.3156 7 -55.3309 8 -55.2153 9 -57.2556 10 -57.2765 11 -55.3682 12 -54.4506 13 -54.3320 14 -55.8820 15 -54.3846 16 -54.5004 17 -55.6887 18 -54.2655 19 -54.3672 20 -55.4067 21 -54.4210 22 -54.2584 23 -57.4283 24 -55.5378 25 -55.5334 26 -57.4699 27 -55.4369 28 -55.5427 29 -55.5088 30 -55.3568 31 -57.4041 32 -57.4495 33 -55.3214 34 -54.1314 35 -54.0813 36 -55.4441 37 -53.8920 38 -54.1518 39 -55.5841 40 -54.1508 41 -54.3213 42 -55.2685 43 -54.2813 44 -54.1405 45 -57.3194 46 -55.3458 47 -55.4256 48 -57.3111 49 -55.2929 50 -55.4972 51 -55.2674 52 -55.2132 53 -56.9543 54 -57.5108 55 -55.3812 56 -54.2130 57 -54.3039 58 -55.7124 59 -54.1854 60 -54.2830 61 -55.9923 62 -54.4000 63 -54.5711 64 -55.4128 65 -54.6735 66 -54.5151 67 -57.2313 68 -55.4012 69 -55.4004 70 -57.2912 71 -55.2409 72 -55.3428 73 -55.3937 74 -55.3230 75 -57.3317 76 -57.1747 77 -55.3174 78 -54.1826 79 -54.2376 80 -55.7612 81 -54.1486 82 -54.1967 83 -56.4666 84 -55.0527 85 -55.0421 86 -56.0584 87 -55.1948 88 -54.6336 89 -57.8845 90 -55.6139 91 -55.6202 92 -57.7334 93 -55.4267 94 -55.4554 95 -55.4372 96 -55.4150 97 -57.3617 98 -57.3069 99 -55.4603 100 -54.5549 101 -54.4414 102 -55.8788 103 -54.3247 104 -54.5312 105 -55.4763 106 -53.8042 107 -53.8662 108 -53.6624 109 -53.9896 110 -54.0612 111 -70.2747 112 -70.6346 113 -70.9108 114 -70.8764 115 -70.7005 116 -70.5754 117 -70.6076 118 -70.6996 119 -71.2022 120 -70.8101 121 -77.2712 122 -75.8462 123 -75.8186 124 -75.9573 125 -76.0120 126 -76.8706 127 -76.1023 128 -76.1900 129 -76.1433 130 -76.1525 131 -77.3076 132 -76.0987 133 -75.9463 134 -75.5366 135 -75.7682 136 -77.1969 137 -75.8624 138 -76.0263 139 -76.0153 140 -75.8845 141 -77.1510 142 -76.7040 143 -76.4588 144 -76.0768 145 -75.9972 146 -37.9641 147 -38.1258 148 -37.6337 149 -37.6415 150 -37.7647 151 -37.7794 152 -37.4796 153 -37.5215 154 -37.7607 155 -37.6590 156 -38.4144 157 -38.2233 158 -37.2855 159 -37.4131 160 -36.9727 161 -37.2902 162 -37.3397 163 -37.4355 164 -37.5836 165 -37.4488 166 -38.2973 167 -38.1280 168 -37.2493 169 -37.7289 170 -37.4170 171 -37.4481 172 -37.6399 173 -37.7299 174 -38.0343 175 -37.8664 176 -38.1825 177 -38.2727 178 -37.2796 179 -37.6882 180 -37.3817 181 -37.2090 182 -37.8889 183 -38.1194 184 -38.1933 185 -37.7554 186 -38.3409 187 -38.3743 188 -37.7080 189 -37.7566 190 -37.6105 191 -37.8215 192 -36.8983 193 -37.0650 194 -37.3390 195 -37.5895 196 -39.8478 197 -36.8100 E-fermi : -0.4020 XC(G=0): -7.3463 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9981 2.00000 2 -22.6758 2.00000 3 -22.6664 2.00000 4 -22.6267 2.00000 5 -22.6170 2.00000 6 -22.5755 2.00000 7 -22.5737 2.00000 8 -22.5415 2.00000 9 -22.4773 2.00000 10 -22.4478 2.00000 11 -22.4084 2.00000 12 -22.4039 2.00000 13 -22.3527 2.00000 14 -22.2887 2.00000 15 -22.2295 2.00000 16 -22.1012 2.00000 17 -22.0830 2.00000 18 -21.9864 2.00000 19 -21.9341 2.00000 20 -21.9045 2.00000 21 -21.8829 2.00000 22 -21.8681 2.00000 23 -21.7989 2.00000 24 -21.7452 2.00000 25 -21.5070 2.00000 26 -20.2870 2.00000 27 -19.9555 2.00000 28 -19.8889 2.00000 29 -19.8802 2.00000 30 -19.7755 2.00000 31 -19.7419 2.00000 32 -19.7352 2.00000 33 -19.6994 2.00000 34 -19.6544 2.00000 35 -19.3873 2.00000 36 -18.1714 2.00000 37 -18.1050 2.00000 38 -17.9785 2.00000 39 -17.9352 2.00000 40 -17.7586 2.00000 41 -17.2885 2.00000 42 -17.1341 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-76.59206 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.9058674 -16.0999792 -18.6475524 2.0288529 -1.3899414 4.4269436 in kB -12.9822911 -10.5001512 -12.1616380 1.3231857 -0.9064977 2.8871824 external PRESSURE = -11.8813601 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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entropy= -1428.6805586177 energy(sigma->0) = -1428.64823621 d Force = 0.3398551E-04[ 0.145E-04, 0.535E-04] d Energy = 0.3666179E-04-0.268E-05 d Force =-0.9709702E-01[-0.971E-01,-0.970E-01] d Ewald =-0.9709760E-01 0.580E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1812892E-03 (-0.8321027E-02) number of electron 692.0000050 magnetization augmentation part 29.5106492 magnetization free energy = -0.142863225825E+04 energy without entropy= -0.142868084059E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 2) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) :-0.1369734E-03 (-0.1802811E-03) number of electron 692.0000050 magnetization augmentation part 29.5106528 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8834 0.8834 free energy = -0.142863239522E+04 energy without entropy= -0.142868088741E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 3) --------------------------------------- eigenvalue-minimisations : 988 total energy-change (2. order) : 0.1266799E-04 (-0.5369972E-05) number of electron 692.0000050 magnetization augmentation part 29.5106508 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3296 0.8673 1.7920 free energy = -0.142863238255E+04 energy without entropy= -0.142868095976E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 4) --------------------------------------- eigenvalue-minimisations : 828 total energy-change (2. order) : 0.1598150E-05 (-0.3009334E-05) number of electron 692.0000050 magnetization augmentation part 29.5106508 magnetization free energy = -0.142863238095E+04 energy without entropy= -0.142868091352E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2470 3 -55.2652 4 -57.1746 5 -55.1121 6 -55.3164 7 -55.3317 8 -55.2156 9 -57.2552 10 -57.2767 11 -55.3674 12 -54.4502 13 -54.3315 14 -55.8820 15 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occupancy for first ion, spin component: 1 9.127 -4.359 -0.451 -0.034 -0.311 -0.105 -0.004 -0.069 -4.359 2.233 0.285 0.054 0.238 0.067 0.003 0.045 -0.451 0.285 1.888 -0.198 0.247 0.204 -0.039 0.035 -0.034 0.054 -0.198 1.402 0.210 -0.039 0.119 0.027 -0.311 0.238 0.247 0.210 1.522 0.035 0.028 0.130 -0.105 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006 -0.004 0.003 -0.039 0.119 0.028 -0.006 0.011 0.003 -0.069 0.045 0.035 0.027 0.130 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3818.31069 118.27141 -2863.66789 -156.82758 2272.27188 1156.46698 Hartree 6021.37308 9693.07851 6580.76611 -293.71235 1163.78419 228.24047 E(xc) -2772.75370 -2774.49209 -2771.92679 1.05430 5.79265 4.96682 Local -10837.62099-18534.07943-12400.58402 478.57484 -3364.46913 -1303.60082 n-local -1259.72176 -1258.77530 -1258.26030 -8.24788 0.21125 -5.26823 augment 137.10920 139.33062 140.84544 -0.38032 2.26927 0.21305 Kinetic 11614.13012 11704.72427 11658.35883 -18.43351 -81.23741 -76.61510 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.9803511 -16.1276326 -18.6542299 2.0274993 -1.3773043 4.4031639 in kB -13.0308682 -10.5181863 -12.1659929 1.3223029 -0.8982560 2.8716737 external PRESSURE = -11.9050158 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 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12.14506 0.20507 8.80416 -0.007006 -0.002906 -0.002115 11.77607 12.89782 7.71318 0.000849 0.000417 -0.003601 11.44907 0.31184 10.09815 -0.000652 0.006763 0.010434 0.04420 1.48660 10.24570 -0.002973 0.003341 0.005297 11.91335 1.47435 12.25873 0.010331 -0.000582 -0.010584 10.56256 1.49044 12.65366 0.002127 -0.001692 -0.005499 10.19507 1.93855 0.38347 0.011864 0.004769 0.014895 11.16571 2.40234 1.27348 -0.010008 -0.003288 -0.006255 12.51203 2.36154 0.90290 -0.000263 0.003425 0.013169 12.88723 1.88941 13.18638 -0.006743 -0.002334 -0.003983 9.77144 3.39445 3.04153 0.000042 -0.002437 0.013249 8.81247 4.03731 2.25119 -0.012652 0.007056 -0.011032 7.75026 4.71564 2.85662 -0.005032 0.001794 0.005909 7.63511 4.75539 4.24481 0.001995 -0.001798 -0.012211 8.58910 4.09499 5.03192 0.001815 -0.002216 0.012436 9.64551 3.41446 4.43938 -0.003862 0.003106 -0.001737 5.40465 5.37078 5.42505 -0.003035 0.001519 -0.004927 5.12748 6.51011 6.37444 -0.001257 -0.002151 -0.004714 6.23542 7.36603 6.36575 0.001674 -0.006855 -0.011518 7.18139 6.87880 5.33893 -0.003092 0.007303 -0.001344 6.37846 8.44763 7.23140 -0.006377 -0.005312 -0.003193 5.30763 8.65341 8.08909 -0.002514 -0.000005 0.002890 4.15590 7.86454 8.05144 -0.007450 0.008289 0.009977 4.03397 6.76014 7.20465 0.001570 0.001376 -0.002365 3.15506 8.48414 8.96826 -0.005968 -0.007974 -0.001361 5.10797 9.75366 9.06196 -0.004897 0.000061 0.001273 3.04744 10.77400 10.04405 -0.002725 -0.003821 0.001067 1.68317 10.92932 9.77588 -0.001698 -0.000443 0.000823 1.01556 12.09821 10.13268 -0.003585 0.000192 -0.000201 1.72120 13.17585 10.67567 0.005339 -0.004018 0.002630 3.05180 12.97687 11.05960 -0.003387 0.007464 0.002092 3.70780 11.78043 10.77032 -0.002750 0.001250 0.002964 1.51273 3.62065 10.07276 0.005392 0.000063 -0.012529 0.10657 3.06209 10.24610 -0.003014 -0.007103 0.013349 12.57565 3.59598 9.26785 0.012827 0.011158 -0.015992 12.96796 4.30420 8.18275 -0.000798 -0.009014 0.013146 0.90456 4.51865 7.89003 0.007830 -0.008926 0.011204 1.86804 4.16374 8.77066 -0.018033 0.002850 -0.020256 11.08481 5.87817 7.97970 -0.000496 0.002297 -0.004084 10.87340 6.99947 7.05904 -0.000583 0.001022 0.000792 11.51191 6.70728 5.84475 -0.002208 -0.004396 0.009558 12.29499 5.46013 6.03296 0.000763 -0.003207 0.000462 11.38350 7.52816 4.72713 -0.007825 0.011695 -0.004475 10.62706 8.67666 4.94005 0.000249 -0.000699 -0.003127 10.10769 9.01418 6.19179 0.000266 0.003397 -0.005537 10.19015 8.18297 7.29691 0.002972 -0.002375 -0.004802 9.32928 10.26130 6.06304 -0.000027 -0.005939 0.006204 10.09219 9.65693 3.95817 0.005080 -0.009924 0.001024 8.61135 11.68968 4.17622 -0.003958 -0.001364 -0.008766 7.82267 11.58054 3.02649 -0.004077 0.004055 -0.002362 7.03775 12.65590 2.60737 0.005639 -0.017169 -0.003145 7.04371 0.37378 3.35150 0.000665 0.003728 0.001607 7.87497 0.49505 4.47099 -0.001205 0.004098 0.000131 8.65901 12.90152 4.87834 0.002091 0.001088 0.002149 5.59392 1.73216 1.95358 0.007224 -0.005023 -0.000544 4.41082 2.46725 2.06965 0.000083 0.004161 -0.005492 3.75541 2.87314 0.91009 0.010602 -0.004500 0.006414 4.26191 2.54111 13.18793 -0.010245 0.003703 -0.016225 5.44245 1.80371 13.09597 -0.009155 0.003488 0.009337 6.12777 1.40530 0.70505 -0.004920 0.002574 -0.006529 12.08082 6.86829 11.02316 -0.002783 -0.008261 0.003363 3.38412 8.50702 1.86538 -0.003287 -0.001862 -0.003998 6.19135 2.15133 8.89690 0.007491 -0.000037 0.007839 8.42149 7.45241 12.40115 0.000798 0.001155 -0.001452 13.38229 13.01892 4.43421 -0.000392 -0.002965 -0.003811 12.27348 1.05640 10.94237 -0.010697 -0.002555 0.006637 6.71434 5.62844 4.91430 -0.010363 -0.007481 -0.002891 3.75293 9.65422 9.50271 0.004411 -0.004764 -0.002296 12.04650 5.03718 7.38366 0.000673 0.000094 -0.007338 9.30148 10.56955 4.69895 -0.004088 0.006615 0.013034 3.79710 11.11259 6.74775 -0.005919 -0.011208 -0.003930 12.19712 4.85499 12.18670 0.000123 0.001181 -0.000701 12.54797 8.96887 10.14174 -0.001501 0.000451 -0.001786 3.07540 6.26296 2.48753 -0.003137 0.006918 -0.003739 3.32667 10.49579 0.61532 0.001300 0.001189 -0.002266 12.27670 11.47827 12.74048 0.005497 0.002124 -0.000793 7.73235 1.04079 10.28073 -0.003428 0.000236 0.002949 4.82814 3.83287 8.00997 0.006540 -0.001847 0.000698 9.76441 5.75165 13.33647 -0.001764 0.002918 0.001949 6.53124 8.44162 11.40101 0.001122 -0.000433 0.002580 10.91755 2.78292 2.58495 0.008649 -0.006260 -0.012465 11.92957 11.29601 5.08331 -0.001742 -0.000242 -0.001596 1.51487 1.25903 4.62510 -0.000456 -0.001831 -0.001171 10.33945 13.31859 10.34817 -0.000758 0.000783 -0.003823 2.29476 3.67622 11.02826 0.007341 -0.003387 0.008396 1.22303 0.99401 10.88736 -0.003675 0.001924 0.000117 4.70698 4.42106 5.13559 0.000195 0.005059 -0.000891 8.17876 7.43829 4.90407 -0.005011 -0.001697 0.001050 2.02038 8.07705 9.19044 0.006636 0.001242 -0.002768 5.91685 10.59932 9.39615 -0.004170 -0.002952 -0.002161 6.22838 1.45324 3.15114 0.004715 -0.002959 0.004116 10.53846 5.67878 9.06333 -0.002604 -0.002987 0.011277 13.03614 4.88827 5.25298 -0.005739 0.002383 -0.001256 8.77465 10.88182 6.96701 0.003779 -0.002241 -0.004835 10.23424 9.67097 2.75033 -0.000948 0.003521 -0.001677 1.36481 9.90509 11.98575 -0.000657 0.001660 -0.002422 1.03896 5.27281 0.50101 0.000558 -0.002062 0.006771 5.22447 10.37278 2.43428 -0.002142 0.000414 0.005656 5.39645 11.63293 4.56881 0.002692 0.004766 0.000084 2.21318 9.24196 6.22072 -0.004455 0.005160 0.002095 2.05302 7.97182 4.08886 -0.007651 -0.001878 -0.000392 6.51066 11.58321 6.73982 -0.004023 0.003049 0.000582 7.52915 0.09756 7.76758 -0.004248 -0.002631 -0.000129 3.61670 1.72901 8.55586 0.001640 -0.002290 0.000712 2.59110 13.15929 7.53434 0.003417 0.000965 -0.000541 5.41006 6.21145 9.70366 -0.003599 0.008047 -0.008058 8.91574 3.29829 11.94586 0.006403 -0.004062 0.009016 10.26755 7.70761 0.78815 0.001982 0.010163 -0.004460 12.01413 9.44049 0.88818 -0.005263 0.004567 -0.005020 10.20280 11.48164 11.09642 0.007658 -0.002840 0.000475 8.46638 9.73619 10.95980 0.008453 0.001950 -0.001795 1.26058 11.84196 0.15119 0.003486 -0.002023 0.001987 1.81280 12.53237 2.47460 0.002300 0.000121 -0.001320 11.07561 13.07733 3.27543 0.001453 0.000855 -0.002102 10.52606 12.28838 0.99984 -0.002576 -0.000827 -0.003680 1.48316 1.81913 7.65420 -0.003636 -0.003510 0.001368 10.90943 12.23488 7.74299 -0.001329 0.000383 -0.003438 9.79639 1.11909 11.97526 0.001043 0.000672 0.003781 9.14626 1.90254 0.67590 -0.009050 0.000656 0.001481 13.26975 2.67689 1.62233 -0.003141 -0.003104 -0.005247 0.47531 1.84593 12.93534 0.000790 -0.001088 -0.000491 8.92974 4.07614 1.17149 0.001418 -0.002270 0.001807 7.02411 5.24925 2.24128 0.004619 -0.003703 -0.003231 8.50962 4.13876 6.12103 0.002140 0.000534 -0.016027 10.40236 2.91091 5.04289 0.000439 0.002952 -0.005293 7.25076 9.10057 7.24136 0.001894 0.001669 -0.002704 3.14175 6.13861 7.18766 -0.010610 -0.002361 -0.000348 1.10739 10.12934 9.31768 -0.003722 -0.000536 -0.000028 13.41669 12.12380 9.97357 -0.005406 0.000152 -0.001975 3.58264 0.30685 11.57576 -0.003716 -0.004103 -0.002268 4.74837 11.65984 11.05862 0.001353 -0.000413 0.002487 13.26020 3.36681 11.25934 0.005661 -0.003987 -0.006499 11.51983 3.43928 9.48295 -0.009184 -0.005017 0.005907 1.17059 4.99724 6.94736 0.001074 -0.002903 -0.004515 2.92028 4.37136 8.58016 0.003960 -0.005389 -0.003002 11.81219 7.27369 3.75733 -0.001459 -0.001829 -0.002876 9.74325 8.43159 8.25958 -0.006170 0.002842 0.006759 7.79786 10.64151 2.47397 0.003012 0.001555 0.004966 6.38820 12.54228 1.74046 0.006204 0.000731 0.009300 7.86169 1.43276 5.02303 0.003617 -0.004104 0.000480 9.28292 12.99438 5.76481 0.002813 -0.002529 0.002668 4.03838 2.72483 3.06203 0.000681 0.004049 0.007117 2.84124 3.46237 0.99590 -0.007416 0.002998 0.003609 5.84809 1.52106 12.12423 -0.004529 -0.005046 0.002757 7.06163 0.85189 0.61892 0.007429 -0.003883 -0.000146 11.30169 6.61277 10.40771 0.000774 -0.003770 -0.002977 3.73282 2.86128 12.29194 0.001807 -0.006391 0.013877 ----------------------------------------------------------------------------------- total drift: -0.012038 -0.023884 0.068963 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6323809549 eV energy without entropy= -1428.6809135221 energy(sigma->0) = -1428.64855848 d Force = 0.2960625E-03[ 0.135E-03, 0.457E-03] d Energy = 0.3059447E-03-0.988E-05 d Force = 0.6094755E-01[ 0.608E-01, 0.611E-01] d Ewald = 0.6094825E-01-0.706E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000306 1 .order -0.000296 -0.000457 -0.000135 (g-gl).g = 0.119E-02 g.g = 0.129E-02 gl.gl = 0.133E-02 g(Force) = 0.129E-02 g(Stress)= 0.000E+00 ortho = 0.112E-03 gamma = 0.89944 trial = 0.32868 opt step = 0.46587 (harmonic = 0.46587) maximal distance =0.00125247 next E = -1428.632399 (d E = -0.00032) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1402581E-04 (-0.1456241E-02) number of electron 692.0000049 magnetization augmentation part 29.5104610 magnetization free energy = -0.142863239658E+04 energy without entropy= -0.142868101049E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 2) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) :-0.2484779E-04 (-0.3222805E-04) number of electron 692.0000049 magnetization augmentation part 29.5104747 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8850 0.8850 free energy = -0.142863242143E+04 energy without entropy= -0.142868099677E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 3) --------------------------------------- eigenvalue-minimisations : 532 total energy-change (2. order) : 0.2116241E-05 (-0.8927221E-06) number of electron 692.0000049 magnetization augmentation part 29.5104747 magnetization free energy = -0.142863241931E+04 energy without entropy= -0.142868103661E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2471 3 -55.2652 4 -57.1743 5 -55.1122 6 -55.3166 7 -55.3320 8 -55.2159 9 -57.2549 10 -57.2768 11 -55.3668 12 -54.4495 13 -54.3310 14 -55.8816 15 -54.3828 16 -54.4992 17 -55.6885 18 -54.2659 19 -54.3679 20 -55.4069 21 -54.4213 22 -54.2588 23 -57.4289 24 -55.5373 25 -55.5332 26 -57.4694 27 -55.4365 28 -55.5423 29 -55.5088 30 -55.3564 31 -57.4049 32 -57.4497 33 -55.3221 34 -54.1319 35 -54.0822 36 -55.4460 37 -53.8930 38 -54.1524 39 -55.5861 40 -54.1520 41 -54.3224 42 -55.2694 43 -54.2822 44 -54.1413 45 -57.3204 46 -55.3460 47 -55.4257 48 -57.3111 49 -55.2929 50 -55.4973 51 -55.2676 52 -55.2134 53 -56.9552 54 -57.5108 55 -55.3812 56 -54.2132 57 -54.3040 58 -55.7123 59 -54.1854 60 -54.2833 61 -55.9914 62 -54.4003 63 -54.5717 64 -55.4135 65 -54.6737 66 -54.5155 67 -57.2308 68 -55.4005 69 -55.3996 70 -57.2905 71 -55.2404 72 -55.3425 73 -55.3932 74 -55.3223 75 -57.3313 76 -57.1741 77 -55.3173 78 -54.1826 79 -54.2375 80 -55.7612 81 -54.1483 82 -54.1965 83 -56.4658 84 -55.0526 85 -55.0422 86 -56.0590 87 -55.1959 88 -54.6345 89 -57.8853 90 -55.6135 91 -55.6200 92 -57.7326 93 -55.4263 94 -55.4548 95 -55.4362 96 -55.4147 97 -57.3615 98 -57.3076 99 -55.4604 100 -54.5550 101 -54.4413 102 -55.8775 103 -54.3250 104 -54.5315 105 -55.4749 106 -53.8032 107 -53.8657 108 -53.6614 109 -53.9889 110 -54.0605 111 -70.2765 112 -70.6335 113 -70.9102 114 -70.8770 115 -70.7011 116 -70.5751 117 -70.6088 118 -70.7008 119 -71.2037 120 -70.8111 121 -77.2720 122 -75.8459 123 -75.8181 124 -75.9559 125 -76.0132 126 -76.8750 127 -76.1039 128 -76.1887 129 -76.1446 130 -76.1530 131 -77.3055 132 -76.1005 133 -75.9460 134 -75.5380 135 -75.7663 136 -77.1966 137 -75.8614 138 -76.0242 139 -76.0138 140 -75.8824 141 -77.1459 142 -76.7065 143 -76.4557 144 -76.0758 145 -75.9978 146 -37.9655 147 -38.1284 148 -37.6319 149 -37.6432 150 -37.7679 151 -37.7795 152 -37.4803 153 -37.5199 154 -37.7612 155 -37.6602 156 -38.4142 157 -38.2239 158 -37.2855 159 -37.4116 160 -36.9734 161 -37.2919 162 -37.3400 163 -37.4335 164 -37.5854 165 -37.4531 166 -38.2975 167 -38.1295 168 -37.2455 169 -37.7301 170 -37.4154 171 -37.4456 172 -37.6356 173 -37.7302 174 -38.0342 175 -37.8635 176 -38.1840 177 -38.2730 178 -37.2786 179 -37.6889 180 -37.3820 181 -37.2097 182 -37.8900 183 -38.1249 184 -38.2015 185 -37.7525 186 -38.3389 187 -38.3760 188 -37.7113 189 -37.7515 190 -37.6047 191 -37.8229 192 -36.8981 193 -37.0632 194 -37.3373 195 -37.5888 196 -39.8468 197 -36.8100 E-fermi : -0.4025 XC(G=0): -7.3463 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9995 2.00000 2 -22.6764 2.00000 3 -22.6686 2.00000 4 -22.6262 2.00000 5 -22.6140 2.00000 6 -22.5752 2.00000 7 -22.5686 2.00000 8 -22.5415 2.00000 9 -22.4728 2.00000 10 -22.4486 2.00000 11 -22.4082 2.00000 12 -22.4022 2.00000 13 -22.3490 2.00000 14 -22.2941 2.00000 15 -22.2276 2.00000 16 -22.1021 2.00000 17 -22.0846 2.00000 18 -21.9855 2.00000 19 -21.9353 2.00000 20 -21.9040 2.00000 21 -21.8779 2.00000 22 -21.8652 2.00000 23 -21.7997 2.00000 24 -21.7422 2.00000 25 -21.5030 2.00000 26 -20.2878 2.00000 27 -19.9550 2.00000 28 -19.8898 2.00000 29 -19.8811 2.00000 30 -19.7760 2.00000 31 -19.7415 2.00000 32 -19.7354 2.00000 33 -19.6992 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11.05855 0.002352 -0.000274 0.002913 13.26042 3.36671 11.25934 0.005678 -0.003430 -0.005648 11.51998 3.43927 9.48310 -0.014803 -0.005829 0.007135 1.17046 4.99700 6.94728 0.003480 0.000437 -0.010731 2.92031 4.37110 8.57986 0.002098 -0.006433 -0.001877 11.81209 7.27363 3.75739 -0.001682 -0.001974 -0.001534 9.74322 8.43164 8.25954 -0.006828 0.003055 0.008817 7.79786 10.64146 2.47408 0.003099 -0.000136 0.003968 6.38826 12.54228 1.74047 0.008882 0.001939 0.013259 7.86183 1.43280 5.02311 0.003229 -0.008880 -0.002789 9.28292 12.99430 5.76492 0.002858 -0.001872 0.002871 4.03860 2.72499 3.06203 0.001152 0.003882 0.008521 2.84115 3.46243 0.99609 -0.005503 0.002192 0.004146 5.84778 1.52083 12.12425 -0.004818 -0.004756 0.003405 7.06161 0.85184 0.61882 0.006479 -0.003572 0.000835 11.30175 6.61262 10.40771 0.002353 -0.003307 -0.001532 3.73257 2.86114 12.29214 0.001352 -0.006021 0.013315 ----------------------------------------------------------------------------------- total drift: -0.017917 -0.026631 0.054858 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6324193104 eV energy without entropy= -1428.6810366118 energy(sigma->0) = -1428.64862508 d Force = 0.3604061E-04[ 0.159E-04, 0.562E-04] d Energy = 0.3835550E-04-0.231E-05 d Force = 0.2532851E-01[ 0.253E-01, 0.254E-01] d Ewald = 0.2532880E-01-0.292E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1964277E-03 (-0.6974170E-02) number of electron 692.0000048 magnetization augmentation part 29.5104127 magnetization free energy = -0.142863261785E+04 energy without entropy= -0.142868124685E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 2) --------------------------------------- eigenvalue-minimisations : 988 total energy-change (2. order) :-0.1121744E-03 (-0.1448372E-03) number of electron 692.0000048 magnetization augmentation part 29.5105067 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9941 0.9941 free energy = -0.142863273003E+04 energy without entropy= -0.142868136396E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 3) --------------------------------------- eigenvalue-minimisations : 908 total energy-change (2. order) : 0.8968578E-05 (-0.3847067E-05) number of electron 692.0000048 magnetization augmentation part 29.5105067 magnetization free energy = -0.142863272106E+04 energy without entropy= -0.142868138084E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2474 3 -55.2656 4 -57.1744 5 -55.1121 6 -55.3166 7 -55.3320 8 -55.2160 9 -57.2553 10 -57.2767 11 -55.3660 12 -54.4487 13 -54.3304 14 -55.8810 15 -54.3820 16 -54.4989 17 -55.6883 18 -54.2660 19 -54.3681 20 -55.4070 21 -54.4215 22 -54.2590 23 -57.4284 24 -55.5375 25 -55.5333 26 -57.4697 27 -55.4365 28 -55.5422 29 -55.5089 30 -55.3566 31 -57.4050 32 -57.4499 33 -55.3227 34 -54.1322 35 -54.0827 36 -55.4465 37 -53.8937 38 -54.1530 39 -55.5864 40 -54.1520 41 -54.3227 42 -55.2696 43 -54.2823 44 -54.1412 45 -57.3207 46 -55.3461 47 -55.4259 48 -57.3112 49 -55.2928 50 -55.4974 51 -55.2676 52 -55.2135 53 -56.9558 54 -57.5106 55 -55.3814 56 -54.2134 57 -54.3040 58 -55.7121 59 -54.1851 60 -54.2833 61 -55.9911 62 -54.4009 63 -54.5719 64 -55.4141 65 -54.6738 66 -54.5160 67 -57.2305 68 -55.4001 69 -55.3993 70 -57.2904 71 -55.2402 72 -55.3421 73 -55.3928 74 -55.3222 75 -57.3319 76 -57.1736 77 -55.3171 78 -54.1828 79 -54.2376 80 -55.7611 81 -54.1480 82 -54.1964 83 -56.4661 84 -55.0525 85 -55.0422 86 -56.0594 87 -55.1966 88 -54.6356 89 -57.8854 90 -55.6136 91 -55.6198 92 -57.7331 93 -55.4263 94 -55.4549 95 -55.4362 96 -55.4149 97 -57.3613 98 -57.3075 99 -55.4601 100 -54.5548 101 -54.4413 102 -55.8775 103 -54.3248 104 -54.5315 105 -55.4748 106 -53.8029 107 -53.8658 108 -53.6610 109 -53.9888 110 -54.0606 111 -70.2754 112 -70.6335 113 -70.9090 114 -70.8765 115 -70.7017 116 -70.5763 117 -70.6080 118 -70.7001 119 -71.2040 120 -70.8100 121 -77.2713 122 -75.8452 123 -75.8186 124 -75.9570 125 -76.0128 126 -76.8757 127 -76.1029 128 -76.1898 129 -76.1445 130 -76.1534 131 -77.3043 132 -76.1003 133 -75.9463 134 -75.5380 135 -75.7661 136 -77.1958 137 -75.8606 138 -76.0247 139 -76.0149 140 -75.8819 141 -77.1458 142 -76.7061 143 -76.4562 144 -76.0753 145 -75.9983 146 -37.9651 147 -38.1284 148 -37.6302 149 -37.6419 150 -37.7661 151 -37.7759 152 -37.4817 153 -37.5206 154 -37.7618 155 -37.6613 156 -38.4116 157 -38.2216 158 -37.2878 159 -37.4145 160 -36.9758 161 -37.2944 162 -37.3408 163 -37.4334 164 -37.5837 165 -37.4520 166 -38.2994 167 -38.1295 168 -37.2454 169 -37.7287 170 -37.4173 171 -37.4439 172 -37.6365 173 -37.7310 174 -38.0378 175 -37.8622 176 -38.1824 177 -38.2721 178 -37.2785 179 -37.6895 180 -37.3834 181 -37.2092 182 -37.8923 183 -38.1227 184 -38.2017 185 -37.7500 186 -38.3378 187 -38.3746 188 -37.7118 189 -37.7511 190 -37.6045 191 -37.8238 192 -36.8971 193 -37.0602 194 -37.3343 195 -37.5872 196 -39.8457 197 -36.8144 E-fermi : -0.4026 XC(G=0): -7.3463 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 8.423 -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 9.126 -4.358 -0.451 -0.034 -0.311 -0.105 -0.004 -0.069 -4.358 2.233 0.285 0.054 0.238 0.067 0.003 0.045 -0.451 0.285 1.888 -0.198 0.247 0.204 -0.039 0.035 -0.034 0.054 -0.198 1.402 0.210 -0.039 0.119 0.027 -0.311 0.238 0.247 0.210 1.522 0.035 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0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.0340651 -16.1153650 -18.5639166 2.0285339 -1.3533930 4.4174152 in kB -13.0658995 -10.5101855 -12.1070920 1.3229776 -0.8826614 2.8809682 external PRESSURE = -11.8943924 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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without entropy= -1428.6813808355 energy(sigma->0) = -1428.64894099 d Force = 0.3029102E-03[ 0.209E-03, 0.397E-03] d Energy = 0.3017497E-03 0.116E-05 d Force =-0.2017171E+00[-0.202E+00,-0.202E+00] d Ewald =-0.2017175E+00 0.361E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000302 1 .order -0.000303 -0.000397 -0.000209 (g-gl).g = 0.138E-02 g.g = 0.140E-02 gl.gl = 0.129E-02 g(Force) = 0.140E-02 g(Stress)= 0.000E+00 ortho = 0.116E-03 gamma = 1.06886 trial = 0.26004 opt step = 0.55022 (harmonic = 0.55022) maximal distance =0.00177164 next E = -1428.632839 (d E = -0.00042) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.1778121E-04 (-0.8637601E-02) number of electron 692.0000046 magnetization augmentation part 29.5104165 magnetization free energy = -0.142863271225E+04 energy without entropy= -0.142868136264E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 2) --------------------------------------- eigenvalue-minimisations : 996 total energy-change (2. order) :-0.1353916E-03 (-0.1751373E-03) number of electron 692.0000046 magnetization augmentation part 29.5105185 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0230 1.0230 free energy = -0.142863284764E+04 energy without entropy= -0.142868151737E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 3) --------------------------------------- eigenvalue-minimisations : 964 total energy-change (2. order) : 0.1007463E-04 (-0.4891664E-05) number of electron 692.0000046 magnetization augmentation part 29.5104798 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5106 0.9670 2.0542 free energy = -0.142863283756E+04 energy without entropy= -0.142868152735E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 4) --------------------------------------- eigenvalue-minimisations : 652 total energy-change (2. order) :-0.4951071E-06 (-0.2193626E-05) number of electron 692.0000046 magnetization augmentation part 29.5104798 magnetization free energy = -0.142863283806E+04 energy without entropy= -0.142868149347E+04 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units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3820.74846 116.18756 -2858.74490 -156.03917 2271.71081 1158.64752 Hartree 6020.31271 9692.28460 6583.03467 -293.44668 1163.38888 229.29431 E(xc) -2772.76151 -2774.50143 -2771.91852 1.05686 5.79190 4.97161 Local -10834.34821-18531.43820-12407.31236 477.58648 -3363.51764 -1306.62013 n-local -1259.69227 -1258.76646 -1258.27093 -8.25856 0.20908 -5.26702 augment 137.10686 139.33413 140.83681 -0.38066 2.26983 0.20868 Kinetic 11614.21013 11704.96386 11658.10948 -18.48886 -81.19052 -76.77348 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.1063742 -16.1215493 -18.4513573 2.0294079 -1.3376675 4.4614984 in kB -13.1130584 -10.5142188 -12.0336827 1.3235476 -0.8724055 2.9097185 external PRESSURE = -11.8869866 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648 length of vectors 13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.500E+02 -.129E+02 -.776E+02 0.535E+02 0.140E+02 0.799E+02 -.350E+01 -.115E+01 -.229E+01 0.620E-03 -.142E-02 0.596E-03 -.570E+02 0.711E+02 -.962E+02 0.575E+02 -.717E+02 0.968E+02 -.499E+00 0.647E+00 -.595E+00 0.920E-03 -.813E-03 0.579E-03 -.538E+02 -.250E+02 -.190E+02 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12.97645 11.05960 0.003204 -0.005027 -0.001839 3.70714 11.78002 10.77022 -0.003567 -0.003289 0.000960 1.51355 3.61945 10.07131 0.007717 -0.006495 0.041496 0.10687 3.06156 10.24631 0.011056 -0.003286 -0.016539 12.57599 3.59612 9.26789 -0.004772 -0.011570 0.020226 12.96769 4.30395 8.18321 0.018841 0.007090 -0.019976 0.90475 4.51785 7.88951 -0.039381 -0.007170 -0.000759 1.86759 4.16243 8.76941 0.045551 0.005551 -0.009042 11.08490 5.87812 7.98010 -0.009608 -0.004138 0.008513 10.87316 6.99915 7.05941 0.000223 0.003827 0.008065 11.51167 6.70696 5.84536 -0.003871 0.003239 -0.005903 12.29451 5.45982 6.03305 0.005913 -0.005597 -0.005669 11.38300 7.52795 4.72765 -0.001108 0.002693 -0.009247 10.62667 8.67644 4.94038 0.005095 -0.001296 -0.014237 10.10791 9.01421 6.19196 -0.004498 -0.004031 0.009663 10.19020 8.18273 7.29704 -0.004432 0.008920 0.000230 9.32934 10.26111 6.06353 0.000521 -0.005344 0.004066 10.09188 9.65674 3.95836 0.001393 -0.005988 0.005050 8.61136 11.69005 4.17641 0.009552 -0.022425 0.006400 7.82286 11.58037 3.02669 0.002737 0.003255 0.007058 7.03848 12.65566 2.60788 -0.008548 -0.003371 -0.016359 7.04461 0.37383 3.35183 -0.013836 0.000806 -0.017495 7.87536 0.49496 4.47090 0.016621 0.019029 0.028270 8.65946 12.90162 4.87875 -0.002812 -0.005366 -0.005590 5.59431 1.73207 1.95340 0.014656 -0.002623 0.028223 4.41178 2.46779 2.06983 -0.006702 0.003727 0.015304 3.75561 2.87339 0.91117 -0.017864 0.013609 -0.017629 4.26082 2.54120 13.18832 0.012005 -0.013570 0.024239 5.44115 1.80337 13.09660 -0.001444 0.000467 -0.013330 6.12750 1.40518 0.70525 0.008326 -0.008387 -0.025098 12.08108 6.86741 11.02360 0.005136 0.010083 -0.000004 3.38382 8.50738 1.86602 -0.003711 0.001855 -0.008495 6.19178 2.15167 8.89740 -0.003078 -0.002998 -0.000580 8.42198 7.45310 12.40069 0.003523 0.003404 0.000909 13.38240 13.01876 4.43393 -0.000012 -0.001936 0.005602 12.27272 1.05651 10.94214 -0.000883 -0.000099 0.007198 6.71299 5.62859 4.91345 0.016344 -0.024153 -0.017608 3.75241 9.65367 9.50253 -0.003543 -0.002396 0.001326 12.04621 5.03688 7.38379 0.004256 -0.003407 -0.000427 9.30116 10.56926 4.69973 -0.007146 0.018243 -0.009966 3.79720 11.11273 6.74805 0.006094 0.016897 0.013230 12.19753 4.85428 12.18705 0.002157 0.003338 0.000886 12.54804 8.96839 10.14167 0.004045 -0.014190 0.012712 3.07512 6.26389 2.48855 -0.000929 -0.015966 0.013213 3.32739 10.49575 0.61507 -0.000343 -0.002606 -0.000348 12.27811 11.47856 12.74034 -0.000098 -0.005291 -0.012036 7.73123 1.04080 10.28259 -0.004752 0.003234 0.002760 4.82939 3.83342 8.00930 -0.001801 0.002290 -0.006154 9.76444 5.75278 13.33710 -0.001017 -0.000205 0.001575 6.53225 8.44220 11.39996 -0.006562 0.009964 -0.000989 10.91766 2.78310 2.58456 -0.010666 0.004987 0.002477 11.92920 11.29602 5.08277 0.001156 0.003822 -0.000695 1.51521 1.25851 4.62520 0.003267 0.001962 -0.004179 10.33854 13.31901 10.34754 -0.001955 0.001514 -0.000213 2.29618 3.67467 11.02714 -0.014523 -0.003123 -0.030298 1.22233 0.99336 10.88745 0.000918 0.002802 0.005430 4.70614 4.42114 5.13473 -0.004295 -0.001567 -0.001710 8.17830 7.43765 4.90383 0.000089 0.002818 0.000128 2.01983 8.07643 9.18995 -0.007684 -0.003428 0.001009 5.91602 10.59952 9.39508 -0.008002 -0.006033 -0.000445 6.22926 1.45334 3.15125 0.000409 -0.001834 -0.005053 10.53871 5.67872 9.06407 0.004909 -0.000366 -0.004187 13.03517 4.88817 5.25228 -0.009181 0.003139 0.008096 8.77493 10.88156 6.96761 0.000590 0.001174 0.001899 10.23366 9.67121 2.75044 -0.000763 0.002023 0.005822 1.36502 9.90458 11.98573 -0.000275 0.001710 -0.002557 1.03899 5.27306 0.50223 0.000894 -0.002482 0.007464 5.22446 10.37315 2.43503 -0.004361 -0.001498 0.007276 5.39702 11.63365 4.56927 -0.001649 -0.001842 -0.001949 2.21258 9.24338 6.22089 -0.001907 0.005710 0.001662 2.05194 7.97271 4.08930 0.005318 0.012021 0.003865 6.51041 11.58361 6.74008 0.003913 -0.004451 -0.001647 7.52960 0.09740 7.76812 -0.005716 -0.000189 0.000277 3.61694 1.72917 8.55651 0.000764 -0.000131 0.001118 2.59158 13.15985 7.53471 -0.005451 -0.001149 -0.000342 5.41149 6.21249 9.70238 0.007568 -0.002563 -0.000447 8.91528 3.29860 11.94741 -0.003746 0.003165 0.002215 10.26757 7.70902 0.78829 0.000211 -0.003537 0.006169 12.01413 9.44157 0.88852 0.003918 0.002373 0.004524 10.20494 11.48146 11.09534 0.006512 0.004887 -0.007045 8.46836 9.73638 10.95856 -0.004308 0.002489 -0.012710 1.26185 11.84160 0.15160 0.003497 -0.001366 -0.000373 1.81367 12.53226 2.47468 -0.004319 -0.000643 -0.004259 11.07614 13.07778 3.27480 0.005228 -0.001400 -0.007124 10.52697 12.28878 0.99912 -0.000540 -0.000162 -0.004376 1.48303 1.81820 7.65473 0.007234 0.004239 -0.001222 10.90922 12.23515 7.74238 -0.004256 -0.002413 -0.003836 9.79591 1.11960 11.97531 0.005390 0.002762 0.007287 9.14561 1.90308 0.67568 0.004573 0.001435 0.000706 13.26957 2.67658 1.62196 0.001571 -0.000018 0.003481 0.47524 1.84579 12.93528 -0.012175 -0.000340 0.004039 8.92945 4.07586 1.17102 0.000107 -0.001521 0.005633 7.02345 5.24887 2.24018 0.003192 -0.003988 0.000339 8.50927 4.13932 6.11991 -0.000007 0.000924 0.008466 10.40244 2.91161 5.04262 -0.007268 0.008224 -0.011319 7.25020 9.10031 7.24069 -0.001945 -0.001780 -0.003360 3.14071 6.13845 7.18753 -0.003972 0.001466 -0.001160 1.10659 10.12905 9.31741 -0.001487 0.002224 0.002025 13.41598 12.12345 9.97356 -0.005404 0.001048 -0.001397 3.58200 0.30599 11.57553 0.001659 0.006516 0.003876 4.74771 11.65918 11.05835 0.001810 0.001092 0.003257 13.26151 3.36618 11.25919 0.000659 0.003640 0.009011 11.52019 3.43908 9.48395 -0.003747 -0.001806 0.001754 1.16999 4.99598 6.94666 0.005201 0.001039 -0.010952 2.92051 4.36983 8.57851 -0.016260 -0.009957 -0.000144 11.81162 7.27330 3.75764 -0.004012 -0.000550 0.003206 9.74293 8.43190 8.25962 -0.002280 -0.000397 0.001934 7.79793 10.64123 2.47466 0.002729 -0.001928 0.002303 6.38875 12.54232 1.74090 0.008612 0.001069 0.012672 7.86252 1.43272 5.02338 0.001171 -0.010126 -0.005600 9.28297 12.99386 5.76550 0.003190 -0.000170 0.002852 4.03954 2.72580 3.06228 0.004166 0.001975 0.005824 2.84060 3.46272 0.99703 0.014043 -0.008910 0.006024 5.84629 1.51973 12.12445 -0.008986 -0.000514 0.014136 7.06168 0.85156 0.61840 -0.005868 0.002943 0.000880 11.30207 6.61190 10.40769 0.005839 -0.003538 0.002178 3.73155 2.86042 12.29334 -0.013766 0.003763 -0.013250 ----------------------------------------------------------------------------------- total drift: -0.016308 -0.023585 0.062180 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6328380595 eV energy without entropy= -1428.6814934655 energy(sigma->0) = -1428.64905653 d Force = 0.1048728E-03[-0.237E-04, 0.233E-03] d Energy = 0.1169994E-03-0.121E-04 d Force =-0.2249529E+00[-0.225E+00,-0.225E+00] d Ewald =-0.2249531E+00 0.183E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1595187E-03 (-0.4697875E-02) number of electron 692.0000045 magnetization augmentation part 29.5105498 magnetization free energy = -0.142863299708E+04 energy without entropy= -0.142868161798E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 2) --------------------------------------- eigenvalue-minimisations : 996 total energy-change (2. order) :-0.7844003E-04 (-0.9834038E-04) number of electron 692.0000045 magnetization augmentation part 29.5106595 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9878 0.9878 free energy = -0.142863307552E+04 energy without entropy= -0.142868171839E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 3) --------------------------------------- eigenvalue-minimisations : 780 total energy-change (2. order) : 0.5169481E-05 (-0.2311315E-05) number of electron 692.0000045 magnetization augmentation part 29.5106595 magnetization free energy = -0.142863307035E+04 energy without entropy= -0.142868169491E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2476 3 -55.2659 4 -57.1747 5 -55.1121 6 -55.3164 7 -55.3317 8 -55.2160 9 -57.2552 10 -57.2765 11 -55.3655 12 -54.4481 13 -54.3300 14 -55.8798 15 -54.3813 16 -54.4988 17 -55.6878 18 -54.2660 19 -54.3681 20 -55.4071 21 -54.4218 22 -54.2590 23 -57.4275 24 -55.5378 25 -55.5335 26 -57.4697 27 -55.4369 28 -55.5423 29 -55.5091 30 -55.3572 31 -57.4049 32 -57.4495 33 -55.3231 34 -54.1324 35 -54.0830 36 -55.4468 37 -53.8942 38 -54.1535 39 -55.5861 40 -54.1514 41 -54.3224 42 -55.2693 43 -54.2820 44 -54.1408 45 -57.3208 46 -55.3463 47 -55.4261 48 -57.3113 49 -55.2929 50 -55.4974 51 -55.2677 52 -55.2135 53 -56.9563 54 -57.5107 55 -55.3815 56 -54.2132 57 -54.3039 58 -55.7119 59 -54.1846 60 -54.2834 61 -55.9914 62 -54.4014 63 -54.5721 64 -55.4147 65 -54.6739 66 -54.5166 67 -57.2294 68 -55.3998 69 -55.3991 70 -57.2902 71 -55.2402 72 -55.3417 73 -55.3924 74 -55.3222 75 -57.3319 76 -57.1732 77 -55.3171 78 -54.1830 79 -54.2378 80 -55.7612 81 -54.1480 82 -54.1965 83 -56.4674 84 -55.0526 85 -55.0426 86 -56.0598 87 -55.1969 88 -54.6362 89 -57.8861 90 -55.6141 91 -55.6199 92 -57.7339 93 -55.4266 94 -55.4554 95 -55.4363 96 -55.4152 97 -57.3605 98 -57.3078 99 -55.4592 100 -54.5543 101 -54.4407 102 -55.8774 103 -54.3242 104 -54.5311 105 -55.4747 106 -53.8025 107 -53.8660 108 -53.6601 109 -53.9885 110 -54.0608 111 -70.2728 112 -70.6343 113 -70.9074 114 -70.8762 115 -70.7020 116 -70.5781 117 -70.6065 118 -70.6992 119 -71.2039 120 -70.8081 121 -77.2694 122 -75.8445 123 -75.8195 124 -75.9575 125 -76.0120 126 -76.8756 127 -76.1014 128 -76.1908 129 -76.1441 130 -76.1532 131 -77.3043 132 -76.0998 133 -75.9466 134 -75.5378 135 -75.7672 136 -77.1958 137 -75.8592 138 -76.0254 139 -76.0158 140 -75.8818 141 -77.1460 142 -76.7061 143 -76.4581 144 -76.0747 145 -75.9990 146 -37.9646 147 -38.1277 148 -37.6292 149 -37.6390 150 -37.7632 151 -37.7720 152 -37.4836 153 -37.5221 154 -37.7632 155 -37.6636 156 -38.4084 157 -38.2185 158 -37.2901 159 -37.4171 160 -36.9777 161 -37.2965 162 -37.3411 163 -37.4327 164 -37.5819 165 -37.4502 166 -38.3024 167 -38.1294 168 -37.2450 169 -37.7270 170 -37.4195 171 -37.4429 172 -37.6378 173 -37.7322 174 -38.0426 175 -37.8634 176 -38.1802 177 -38.2696 178 -37.2782 179 -37.6895 180 -37.3861 181 -37.2087 182 -37.8951 183 -38.1203 184 -38.2012 185 -37.7508 186 -38.3374 187 -38.3724 188 -37.7120 189 -37.7530 190 -37.6065 191 -37.8234 192 -36.8963 193 -37.0575 194 -37.3315 195 -37.5859 196 -39.8425 197 -36.8187 E-fermi : -0.4024 XC(G=0): -7.3463 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9981 2.00000 2 -22.6764 2.00000 3 -22.6644 2.00000 4 -22.6259 2.00000 5 -22.6118 2.00000 6 -22.5757 2.00000 7 -22.5678 2.00000 8 -22.5409 2.00000 9 -22.4746 2.00000 10 -22.4484 2.00000 11 -22.4095 2.00000 12 -22.4028 2.00000 13 -22.3508 2.00000 14 -22.2954 2.00000 15 -22.2261 2.00000 16 -22.1015 2.00000 17 -22.0850 2.00000 18 -21.9858 2.00000 19 -21.9354 2.00000 20 -21.9058 2.00000 21 -21.8804 2.00000 22 -21.8658 2.00000 23 -21.8001 2.00000 24 -21.7420 2.00000 25 -21.5008 2.00000 26 -20.2882 2.00000 27 -19.9528 2.00000 28 -19.8895 2.00000 29 -19.8788 2.00000 30 -19.7766 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occupancy for first ion, spin component: 1 9.126 -4.358 -0.452 -0.034 -0.312 -0.105 -0.004 -0.069 -4.358 2.233 0.286 0.054 0.238 0.067 0.003 0.045 -0.452 0.286 1.888 -0.198 0.247 0.204 -0.039 0.035 -0.034 0.054 -0.198 1.402 0.210 -0.039 0.119 0.027 -0.312 0.238 0.247 0.210 1.522 0.035 0.028 0.130 -0.105 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006 -0.004 0.003 -0.039 0.119 0.028 -0.006 0.011 0.003 -0.069 0.045 0.035 0.027 0.130 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3821.16287 115.82736 -2857.77444 -155.83851 2271.50283 1159.08308 Hartree 6020.05542 9692.08265 6583.66859 -293.31994 1163.25685 229.54932 E(xc) -2772.76426 -2774.50453 -2771.91855 1.05723 5.79132 4.97270 Local 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-0.002591 0.000305 12.27855 11.47861 12.74021 -0.001834 -0.006722 -0.010520 7.73085 1.04083 10.28318 -0.005185 0.002811 0.004684 4.82977 3.83360 8.00906 0.001228 0.002131 -0.004892 9.76444 5.75312 13.33730 -0.001414 -0.000260 0.001652 6.53251 8.44245 11.39964 -0.003171 0.006640 -0.001449 10.91763 2.78317 2.58443 -0.012975 0.007569 0.006782 11.92909 11.29605 5.08260 0.000762 0.003989 -0.001180 1.51534 1.25836 4.62519 0.002071 0.000253 -0.002803 10.33825 13.31915 10.34734 -0.002656 0.002889 0.000410 2.29652 3.67417 11.02660 -0.003014 -0.003919 -0.017831 1.22211 0.99318 10.88752 0.000912 0.001534 0.005806 4.70586 4.42117 5.13446 -0.006383 -0.001409 -0.002565 8.17815 7.43747 4.90376 0.000209 0.003149 -0.000435 2.01963 8.07622 9.18980 -0.006801 -0.003419 0.000304 5.91569 10.59953 9.39475 -0.004582 -0.000444 0.000626 6.22954 1.45336 3.15125 -0.000115 -0.001159 -0.004918 10.53881 5.67869 9.06429 0.005350 -0.000397 -0.005096 13.03479 4.88818 5.25214 -0.002298 -0.003442 0.000793 8.77503 10.88148 6.96779 -0.000226 0.001626 0.004835 10.23348 9.67130 2.75051 -0.000568 0.000720 0.007549 1.36508 9.90444 11.98570 0.000010 0.001144 -0.002119 1.03901 5.27312 0.50266 0.001120 -0.000437 0.006778 5.22442 10.37324 2.43532 -0.002911 -0.001055 0.005139 5.39718 11.63386 4.56940 -0.004738 -0.005451 -0.001728 2.21237 9.24386 6.22097 0.001071 0.007017 -0.000414 2.05164 7.97305 4.08946 0.007329 0.014265 0.004793 6.51035 11.58370 6.74015 0.005651 -0.005664 -0.001841 7.52968 0.09735 7.76828 -0.002641 0.000625 0.000862 3.61702 1.72921 8.55672 0.000218 0.001142 0.001734 2.59170 13.16002 7.53482 -0.007515 -0.001529 -0.000142 5.41197 6.21281 9.70198 0.009764 -0.004440 0.000832 8.91513 3.29871 11.94791 -0.005911 0.004564 0.000868 10.26758 7.70944 0.78837 0.000045 -0.003971 0.006452 12.01415 9.44192 0.88865 0.004510 0.002272 0.004823 10.20564 11.48144 11.09497 0.006726 0.004162 -0.006715 8.46894 9.73646 10.95810 -0.003200 0.002256 -0.011690 1.26226 11.84149 0.15172 0.004161 -0.001534 -0.001757 1.81390 12.53223 2.47467 -0.003343 -0.000537 -0.003012 11.07633 13.07791 3.27456 0.006047 -0.001705 -0.007702 10.52723 12.28890 0.99887 0.002634 0.000346 -0.003481 1.48304 1.81794 7.65489 0.008469 0.004899 -0.001472 10.90912 12.23521 7.74217 -0.004531 -0.002529 -0.003663 9.79582 1.11977 11.97539 0.004055 0.001958 0.005576 9.14542 1.90325 0.67562 0.006248 0.001310 0.000398 13.26951 2.67648 1.62187 0.002446 0.000527 0.005295 0.47514 1.84574 12.93530 -0.009527 -0.000565 0.003749 8.92937 4.07576 1.17093 -0.000397 -0.000971 0.002621 7.02328 5.24872 2.23985 0.001381 -0.003207 -0.000098 8.50917 4.13950 6.11960 -0.000769 0.001104 0.012105 10.40241 2.91189 5.04244 -0.004120 0.006075 -0.007516 7.25002 9.10022 7.24046 -0.005031 -0.003875 -0.003345 3.14034 6.13841 7.18748 -0.001502 0.003054 -0.001290 1.10633 10.12897 9.31735 -0.001649 0.001648 0.001995 13.41572 12.12336 9.97354 -0.004021 0.000869 -0.001026 3.58181 0.30577 11.57548 0.002499 0.008251 0.004996 4.74753 11.65899 11.05829 0.000600 0.001392 0.003185 13.26192 3.36601 11.25920 0.000117 0.004155 0.009953 11.52025 3.43900 9.48428 -0.000544 -0.000741 0.000669 1.16985 4.99560 6.94636 0.003193 -0.000966 -0.007026 2.92047 4.36930 8.57801 -0.010305 -0.008657 -0.002727 11.81142 7.27318 3.75776 -0.003889 -0.000714 0.002521 9.74280 8.43200 8.25967 -0.000871 -0.001251 -0.000338 7.79797 10.64113 2.47489 0.002583 -0.001381 0.002386 6.38899 12.54234 1.74115 0.004418 -0.000521 0.006341 7.86278 1.43262 5.02344 0.001053 -0.003189 -0.001536 9.28301 12.99370 5.76573 0.002352 -0.000247 0.001159 4.03992 2.72611 3.06241 0.004036 0.002180 0.007038 2.84049 3.46276 0.99743 0.014691 -0.008645 0.005930 5.84567 1.51932 12.12462 -0.009220 -0.000093 0.012333 7.06167 0.85147 0.61825 -0.006854 0.002993 -0.000381 11.30223 6.61161 10.40770 0.007353 -0.003174 0.003894 3.73107 2.86018 12.29370 -0.013854 0.003769 -0.014177 ----------------------------------------------------------------------------------- total drift: -0.017312 -0.019435 0.048301 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6330703536 eV energy without entropy= -1428.6816949097 energy(sigma->0) = -1428.64927854 d Force = 0.2257097E-03[ 0.197E-03, 0.254E-03] d Energy = 0.2322941E-03-0.658E-05 d Force =-0.1958460E+00[-0.196E+00,-0.196E+00] d Ewald =-0.1958465E+00 0.490E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000232 1 .order -0.000226 -0.000254 -0.000197 (g-gl).g = 0.202E-02 g.g = 0.191E-02 gl.gl = 0.140E-02 g(Force) = 0.191E-02 g(Stress)= 0.000E+00 ortho =-0.816E-04 gamma = 1.43955 trial = 0.14196 opt step = 0.56785 (harmonic = 0.63117) maximal distance =0.00281050 next E = -1428.633403 (d E = -0.00057) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.3827498E-03 (-0.4199746E-01) number of electron 692.0000041 magnetization augmentation part 29.5108657 magnetization free energy = -0.142863269277E+04 energy without entropy= -0.142868110693E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 2) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) :-0.6750164E-03 (-0.8602548E-03) number of electron 692.0000041 magnetization augmentation part 29.5112042 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9998 0.9998 free energy = -0.142863336779E+04 energy without entropy= -0.142868186045E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 3) --------------------------------------- eigenvalue-minimisations : 1076 total energy-change (2. order) : 0.4758561E-04 (-0.2268255E-04) number of electron 692.0000041 magnetization augmentation part 29.5110041 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5103 0.9805 2.0400 free energy = -0.142863332020E+04 energy without entropy= -0.142868173966E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 4) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) : 0.1603097E-05 (-0.9337061E-05) number of electron 692.0000041 magnetization augmentation part 29.5110041 magnetization free energy = -0.142863331860E+04 energy without entropy= -0.142868169341E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2473 3 -55.2657 4 -57.1744 5 -55.1122 6 -55.3162 7 -55.3315 8 -55.2159 9 -57.2558 10 -57.2775 11 -55.3683 12 -54.4502 13 -54.3322 14 -55.8806 15 -54.3835 16 -54.5014 17 -55.6875 18 -54.2660 19 -54.3679 20 -55.4076 21 -54.4218 22 -54.2588 23 -57.4265 24 -55.5383 25 -55.5338 26 -57.4697 27 -55.4379 28 -55.5430 29 -55.5097 30 -55.3581 31 -57.4045 32 -57.4487 33 -55.3221 34 -54.1319 35 -54.0817 36 -55.4441 37 -53.8930 38 -54.1531 39 -55.5836 40 -54.1491 41 -54.3207 42 -55.2675 43 -54.2813 44 -54.1401 45 -57.3199 46 -55.3457 47 -55.4257 48 -57.3108 49 -55.2926 50 -55.4965 51 -55.2670 52 -55.2127 53 -56.9563 54 -57.5109 55 -55.3807 56 -54.2121 57 -54.3033 58 -55.7112 59 -54.1840 60 -54.2832 61 -55.9921 62 -54.4010 63 -54.5712 64 -55.4146 65 -54.6738 66 -54.5167 67 -57.2277 68 -55.4006 69 -55.4003 70 -57.2908 71 -55.2422 72 -55.3425 73 -55.3927 74 -55.3226 75 -57.3312 76 -57.1740 77 -55.3175 78 -54.1828 79 -54.2375 80 -55.7614 81 -54.1485 82 -54.1974 83 -56.4685 84 -55.0519 85 -55.0427 86 -56.0593 87 -55.1955 88 -54.6344 89 -57.8868 90 -55.6148 91 -55.6202 92 -57.7342 93 -55.4271 94 -55.4563 95 -55.4366 96 -55.4154 97 -57.3592 98 -57.3085 99 -55.4586 100 -54.5537 101 -54.4404 102 -55.8793 103 -54.3237 104 -54.5303 105 -55.4765 106 -53.8027 107 -53.8660 108 -53.6601 109 -53.9882 110 -54.0618 111 -70.2698 112 -70.6373 113 -70.9065 114 -70.8758 115 -70.7010 116 -70.5785 117 -70.6049 118 -70.6990 119 -71.2028 120 -70.8065 121 -77.2689 122 -75.8435 123 -75.8223 124 -75.9561 125 -76.0121 126 -76.8689 127 -76.1003 128 -76.1906 129 -76.1432 130 -76.1508 131 -77.3059 132 -76.0987 133 -75.9458 134 -75.5363 135 -75.7727 136 -77.1980 137 -75.8566 138 -76.0270 139 -76.0140 140 -75.8847 141 -77.1502 142 -76.7061 143 -76.4620 144 -76.0736 145 -76.0003 146 -37.9638 147 -38.1259 148 -37.6329 149 -37.6377 150 -37.7618 151 -37.7719 152 -37.4851 153 -37.5246 154 -37.7646 155 -37.6653 156 -38.4061 157 -38.2157 158 -37.2898 159 -37.4169 160 -36.9770 161 -37.2951 162 -37.3408 163 -37.4330 164 -37.5810 165 -37.4471 166 -38.3035 167 -38.1286 168 -37.2456 169 -37.7257 170 -37.4206 171 -37.4450 172 -37.6396 173 -37.7331 174 -38.0444 175 -37.8684 176 -38.1778 177 -38.2666 178 -37.2781 179 -37.6880 180 -37.3888 181 -37.2081 182 -37.8964 183 -38.1175 184 -38.1962 185 -37.7558 186 -38.3381 187 -38.3698 188 -37.7111 189 -37.7593 190 -37.6133 191 -37.8206 192 -36.8958 193 -37.0581 194 -37.3316 195 -37.5856 196 -39.8379 197 -36.8197 E-fermi : -0.4013 XC(G=0): -7.3463 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9994 2.00000 2 -22.6775 2.00000 3 -22.6615 2.00000 4 -22.6246 2.00000 5 -22.6145 2.00000 6 -22.5742 2.00000 7 -22.5742 2.00000 8 -22.5404 2.00000 9 -22.4804 2.00000 10 -22.4476 2.00000 11 -22.4094 2.00000 12 -22.4025 2.00000 13 -22.3515 2.00000 14 -22.2893 2.00000 15 -22.2268 2.00000 16 -22.1003 2.00000 17 -22.0826 2.00000 18 -21.9860 2.00000 19 -21.9340 2.00000 20 -21.9040 2.00000 21 -21.8825 2.00000 22 -21.8654 2.00000 23 -21.7998 2.00000 24 -21.7451 2.00000 25 -21.5130 2.00000 26 -20.2881 2.00000 27 -19.9517 2.00000 28 -19.8887 2.00000 29 -19.8770 2.00000 30 -19.7763 2.00000 31 -19.7447 2.00000 32 -19.7370 2.00000 33 -19.6963 2.00000 34 -19.6523 2.00000 35 -19.3804 2.00000 36 -18.1727 2.00000 37 -18.1038 2.00000 38 -17.9784 2.00000 39 -17.9330 2.00000 40 -17.7584 2.00000 41 -17.2900 2.00000 42 -17.1349 2.00000 43 -17.1196 2.00000 44 -16.9804 2.00000 45 -16.9084 2.00000 46 -16.8503 2.00000 47 -16.7680 2.00000 48 -16.6898 2.00000 49 -16.5927 2.00000 50 -16.4098 2.00000 51 -16.0279 2.00000 52 -15.9579 2.00000 53 -15.8625 2.00000 54 -15.7565 2.00000 55 -15.6285 2.00000 56 -15.3684 2.00000 57 -15.2815 2.00000 58 -15.2527 2.00000 59 -15.0702 2.00000 60 -15.0144 2.00000 61 -14.9964 2.00000 62 -14.7873 2.00000 63 -14.7564 2.00000 64 -14.7257 2.00000 65 -14.4256 2.00000 66 -14.3427 2.00000 67 -14.2919 2.00000 68 -14.2280 2.00000 69 -14.1998 2.00000 70 -14.1803 2.00000 71 -14.0932 2.00000 72 -14.0272 2.00000 73 -13.9906 2.00000 74 -13.9747 2.00000 75 -13.9289 2.00000 76 -13.8689 2.00000 77 -13.7145 2.00000 78 -13.6508 2.00000 79 -13.4934 2.00000 80 -13.3878 2.00000 81 -13.0471 2.00000 82 -12.9238 2.00000 83 -12.8931 2.00000 84 -12.7909 2.00000 85 -12.6640 2.00000 86 -12.5725 2.00000 87 -12.5539 2.00000 88 -12.5091 2.00000 89 -12.4494 2.00000 90 -12.2894 2.00000 91 -12.1755 2.00000 92 -12.0060 2.00000 93 -11.9695 2.00000 94 -11.7497 2.00000 95 -11.7043 2.00000 96 -11.6243 2.00000 97 -11.4697 2.00000 98 -11.4543 2.00000 99 -11.3281 2.00000 100 -11.2087 2.00000 101 -11.1698 2.00000 102 -11.0724 2.00000 103 -11.0462 2.00000 104 -10.9959 2.00000 105 -10.9806 2.00000 106 -10.8995 2.00000 107 -10.8348 2.00000 108 -10.6935 2.00000 109 -10.6566 2.00000 110 -10.5726 2.00000 111 -10.5502 2.00000 112 -10.5310 2.00000 113 -10.4223 2.00000 114 -10.3797 2.00000 115 -10.3405 2.00000 116 -10.2727 2.00000 117 -10.2672 2.00000 118 -10.2074 2.00000 119 -10.1859 2.00000 120 -10.1094 2.00000 121 -10.0576 2.00000 122 -10.0069 2.00000 123 -9.9218 2.00000 124 -9.8020 2.00000 125 -9.7122 2.00000 126 -9.5768 2.00000 127 -9.4769 2.00000 128 -9.4192 2.00000 129 -9.3295 2.00000 130 -9.2188 2.00000 131 -9.1764 2.00000 132 -9.1179 2.00000 133 -9.1011 2.00000 134 -9.0453 2.00000 135 -8.9531 2.00000 136 -8.8638 2.00000 137 -8.8188 2.00000 138 -8.8022 2.00000 139 -8.7873 2.00000 140 -8.7121 2.00000 141 -8.7027 2.00000 142 -8.4662 2.00000 143 -8.4014 2.00000 144 -8.3545 2.00000 145 -8.2851 2.00000 146 -8.1455 2.00000 147 -8.1088 2.00000 148 -8.0794 2.00000 149 -8.0164 2.00000 150 -7.9036 2.00000 151 -7.8682 2.00000 152 -7.8488 2.00000 153 -7.8015 2.00000 154 -7.7827 2.00000 155 -7.7132 2.00000 156 -7.6733 2.00000 157 -7.6273 2.00000 158 -7.5769 2.00000 159 -7.5326 2.00000 160 -7.4276 2.00000 161 -7.3962 2.00000 162 -7.3455 2.00000 163 -7.3012 2.00000 164 -7.2169 2.00000 165 -7.1932 2.00000 166 -7.1579 2.00000 167 -7.1433 2.00000 168 -7.1223 2.00000 169 -7.1171 2.00000 170 -7.1021 2.00000 171 -7.0542 2.00000 172 -7.0317 2.00000 173 -7.0185 2.00000 174 -7.0027 2.00000 175 -6.9630 2.00000 176 -6.9357 2.00000 177 -6.9122 2.00000 178 -6.8895 2.00000 179 -6.8542 2.00000 180 -6.8239 2.00000 181 -6.8158 2.00000 182 -6.7990 2.00000 183 -6.7487 2.00000 184 -6.7424 2.00000 185 -6.6918 2.00000 186 -6.6845 2.00000 187 -6.6617 2.00000 188 -6.6371 2.00000 189 -6.5900 2.00000 190 -6.5699 2.00000 191 -6.5232 2.00000 192 -6.4814 2.00000 193 -6.4632 2.00000 194 -6.4405 2.00000 195 -6.3980 2.00000 196 -6.3862 2.00000 197 -6.3788 2.00000 198 -6.3601 2.00000 199 -6.3381 2.00000 200 -6.2956 2.00000 201 -6.2709 2.00000 202 -6.2265 2.00000 203 -6.1949 2.00000 204 -6.1788 2.00000 205 -6.1464 2.00000 206 -6.1248 2.00000 207 -6.1083 2.00000 208 -6.1046 2.00000 209 -6.0532 2.00000 210 -6.0256 2.00000 211 -6.0041 2.00000 212 -5.9968 2.00000 213 -5.9536 2.00000 214 -5.9446 2.00000 215 -5.9189 2.00000 216 -5.9108 2.00000 217 -5.8919 2.00000 218 -5.8697 2.00000 219 -5.8536 2.00000 220 -5.8308 2.00000 221 -5.7994 2.00000 222 -5.7717 2.00000 223 -5.7539 2.00000 224 -5.7132 2.00000 225 -5.6883 2.00000 226 -5.6833 2.00000 227 -5.6390 2.00000 228 -5.6217 2.00000 229 -5.5793 2.00000 230 -5.5506 2.00000 231 -5.5340 2.00000 232 -5.5177 2.00000 233 -5.5168 2.00000 234 -5.4603 2.00000 235 -5.4511 2.00000 236 -5.4028 2.00000 237 -5.3808 2.00000 238 -5.3591 2.00000 239 -5.3294 2.00000 240 -5.3077 2.00000 241 -5.2859 2.00000 242 -5.2588 2.00000 243 -5.2403 2.00000 244 -5.2037 2.00000 245 -5.1923 2.00000 246 -5.1757 2.00000 247 -5.1191 2.00000 248 -5.1056 2.00000 249 -5.0913 2.00000 250 -5.0811 2.00000 251 -5.0564 2.00000 252 -5.0109 2.00000 253 -4.9787 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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 -3822.40578 114.74487 -2854.86296 -155.23552 2270.88004 1160.38686 Hartree 6019.22915 9691.47287 6585.59793 -292.93499 1162.90991 230.29286 E(xc) -2772.77447 -2774.51549 -2771.92112 1.05849 5.78983 4.97556 Local -10831.57971-18529.25577-12413.65824 476.26933 -3362.23886 -1309.25609 n-local -1259.69713 -1258.78768 -1258.32028 -8.27773 0.19599 -5.27688 augment 137.10677 139.34009 140.83652 -0.38146 2.27225 0.20542 Kinetic 11614.22909 11705.13750 11658.07008 -18.46237 -81.11088 -76.86247 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.0776956 -16.0492378 -18.4436925 2.0357470 -1.3017298 4.4652675 in kB -13.0943547 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.5799824E-04 (-0.3757497E-02) number of electron 692.0000042 magnetization augmentation part 29.5108727 magnetization free energy = -0.142863326221E+04 energy without entropy= -0.142868164218E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 2) --------------------------------------- eigenvalue-minimisations : 980 total energy-change (2. order) :-0.5892611E-04 (-0.7781218E-04) number of electron 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1.16248 7.68336 -0.011251 -0.008537 0.007083 13.31262 0.96109 8.83105 -0.005016 0.003686 0.001489 12.14400 0.20487 8.80373 0.004382 0.004214 0.003808 11.77578 12.89781 7.71235 -0.006196 -0.002911 -0.000700 11.44759 0.31250 10.09795 -0.002457 -0.003950 -0.013698 0.04344 1.48608 10.24586 -0.001410 -0.011250 -0.011121 11.91311 1.47429 12.25814 -0.015285 0.008498 0.017582 10.56228 1.49120 12.65355 -0.001866 -0.001457 0.008571 10.19463 1.93929 0.38387 -0.014203 -0.008983 -0.025422 11.16498 2.40292 1.27310 0.009519 -0.002907 0.008719 12.51136 2.36125 0.90321 0.002850 -0.006376 -0.026360 12.88665 1.88922 13.18635 0.000299 -0.001658 0.000418 9.77075 3.39470 3.04124 -0.007586 0.004678 -0.018260 8.81092 4.03725 2.25016 0.016860 -0.013385 0.013316 7.74829 4.71502 2.85528 0.008582 -0.003584 -0.002741 7.63349 4.75466 4.24328 -0.006487 0.006663 0.004715 8.58808 4.09518 5.03094 -0.008381 0.007481 -0.022421 9.64495 3.41527 4.43890 -0.000049 -0.000926 -0.011488 5.40282 5.37093 5.42332 -0.006526 -0.004129 -0.007556 5.12541 6.50991 6.37284 0.002658 0.003359 -0.003479 6.23352 7.36575 6.36368 -0.009060 0.002490 0.005726 7.17955 6.87873 5.33759 -0.000731 -0.016431 -0.015099 6.37683 8.44688 7.22995 0.004236 0.009533 0.002321 5.30651 8.65268 8.08853 -0.004988 -0.000970 -0.000709 4.15445 7.86419 8.05117 0.008893 -0.013488 -0.013245 4.03237 6.75990 7.20378 -0.010667 -0.002150 0.000234 3.15378 8.48281 8.96766 0.004780 0.010763 0.006163 5.10656 9.75320 9.06125 -0.007151 -0.012203 -0.010831 3.04608 10.77293 10.04400 -0.000589 -0.003622 -0.002444 1.68173 10.92856 9.77579 -0.001894 -0.003942 -0.000386 1.01413 12.09742 10.13277 -0.002038 -0.005256 -0.003011 1.72016 13.17470 10.67582 -0.013688 0.005970 -0.000198 3.05048 12.97599 11.05958 -0.000273 -0.010581 -0.004917 3.70642 11.77956 10.77017 0.003295 -0.007628 0.000799 1.51451 3.61818 10.07081 -0.021002 0.000309 -0.018104 0.10738 3.06096 10.24623 0.012016 -0.001067 -0.019905 12.57631 3.59609 9.26823 -0.013424 -0.014393 0.024205 12.96786 4.30379 8.18330 -0.006034 0.000914 -0.013414 0.90412 4.51685 7.88914 -0.004044 0.006641 -0.023154 1.86804 4.16136 8.76787 0.011975 -0.010027 0.019869 11.08479 5.87802 7.98060 -0.003637 -0.010051 0.005461 10.87293 6.99895 7.05994 0.005378 0.001436 -0.000023 11.51135 6.70668 5.84587 -0.007091 0.012547 -0.016576 12.29424 5.45936 6.03298 -0.023652 0.019160 0.018963 11.38245 7.52792 4.72789 0.007472 -0.017077 -0.000491 10.62644 8.67619 4.94036 -0.002383 0.008276 -0.000274 10.10801 9.01418 6.19230 -0.002618 -0.008758 -0.002711 10.19019 8.18267 7.29713 -0.012270 0.012719 0.016706 9.32940 10.26079 6.06414 -0.002757 0.005008 -0.008060 10.09166 9.65635 3.95866 -0.010885 0.013803 -0.001921 8.61156 11.68985 4.17666 0.005112 -0.005256 0.014574 7.82307 11.58034 3.02704 0.008953 -0.013193 0.006019 7.03900 12.65522 2.60795 -0.004834 0.029899 0.006772 7.04514 0.37394 3.35175 0.007655 -0.012421 0.002598 7.87609 0.49536 4.47147 0.003532 -0.014539 -0.008680 8.65984 12.90160 4.87902 -0.001360 -0.005364 -0.001733 5.59505 1.73189 1.95386 -0.002911 0.011547 -0.001657 4.41251 2.46840 2.07029 0.002196 -0.004362 0.009216 3.75547 2.87390 0.91184 -0.010874 0.008217 -0.003865 4.26001 2.54101 13.18909 0.002046 -0.008426 0.020766 5.43985 1.80308 13.09697 0.014015 -0.009514 -0.016265 6.12739 1.40490 0.70483 0.002700 -0.005444 0.004299 12.08142 6.86675 11.02403 0.005704 0.012278 -0.001466 3.38343 8.50774 1.86637 0.006767 0.012307 0.018580 6.19215 2.15191 8.89790 -0.009407 0.002623 -0.005622 8.42252 7.45382 12.40028 0.003984 0.006706 0.000325 13.38249 13.01854 4.43377 0.001248 -0.000355 0.000273 12.27192 1.05659 10.94215 0.010082 -0.000325 -0.006172 6.71204 5.62813 4.91223 0.007202 0.005210 0.002238 3.75186 9.65306 9.50237 -0.011011 0.002312 0.005864 12.04604 5.03653 7.38384 0.004212 -0.004593 0.007445 9.30066 10.56946 4.70032 0.015441 -0.016381 -0.009916 3.79740 11.11318 6.74862 0.009265 0.014925 0.000652 12.19798 4.85371 12.18739 0.001027 -0.007182 0.005612 12.54819 8.96762 10.14188 0.001572 0.003035 -0.000756 3.07482 6.26447 2.48975 -0.003755 0.000197 0.003368 3.32807 10.49568 0.61482 0.001162 -0.002723 0.002302 12.27946 11.47872 12.73994 -0.004456 -0.008622 -0.010870 7.73006 1.04088 10.28441 -0.004397 0.002794 0.006117 4.83057 3.83397 8.00856 0.007192 0.000511 -0.000024 9.76444 5.75384 13.33773 -0.001464 -0.000400 0.001346 6.53306 8.44297 11.39897 0.001700 0.000298 -0.001163 10.91758 2.78333 2.58415 -0.019613 0.013360 0.016598 11.92886 11.29611 5.08224 0.000256 0.002344 -0.001989 1.51560 1.25805 4.62519 -0.001598 -0.002442 -0.000304 10.33765 13.31944 10.34692 -0.004246 0.003564 0.002751 2.29724 3.67312 11.02547 0.019635 -0.002232 0.009523 1.22167 0.99282 10.88766 0.000721 -0.001314 0.005887 4.70527 4.42122 5.13388 -0.011340 -0.006122 -0.002609 8.17782 7.43709 4.90362 -0.001566 0.003696 0.000388 2.01921 8.07578 9.18949 -0.007132 -0.003806 0.000689 5.91502 10.59955 9.39406 0.003193 0.007735 0.005368 6.23013 1.45338 3.15127 -0.000143 0.001007 -0.002887 10.53901 5.67864 9.06477 0.004979 -0.000959 -0.006270 13.03399 4.88819 5.25184 0.014601 -0.017570 -0.014776 8.77523 10.88132 6.96817 -0.003591 0.003719 0.013173 10.23310 9.67150 2.75065 -0.000192 -0.001568 0.013796 1.36521 9.90415 11.98564 0.000407 -0.000346 -0.001249 1.03905 5.27323 0.50357 0.001648 0.003560 0.004955 5.22433 10.37345 2.43592 -0.000019 -0.000261 0.000665 5.39754 11.63431 4.56966 -0.011245 -0.013169 -0.001818 2.21193 9.24485 6.22112 0.007678 0.009515 -0.005290 2.05100 7.97378 4.08979 0.012600 0.019476 0.006621 6.51024 11.58390 6.74029 0.009342 -0.008262 -0.002602 7.52986 0.09724 7.76862 0.004603 0.002472 0.001776 3.61719 1.72931 8.55715 -0.001210 0.004282 0.002795 2.59193 13.16036 7.53504 -0.012054 -0.002320 -0.000069 5.41296 6.21346 9.70113 0.014224 -0.008789 0.003988 8.91482 3.29893 11.94896 -0.010606 0.007711 -0.002620 10.26761 7.71032 0.78853 -0.000367 -0.004462 0.006322 12.01418 9.44265 0.88890 0.005686 0.001978 0.005314 10.20711 11.48138 11.09419 0.006591 0.003291 -0.005963 8.47016 9.73662 10.95712 -0.000825 0.001858 -0.008908 1.26313 11.84124 0.15199 0.006087 -0.002111 -0.005576 1.81439 12.53215 2.47466 -0.000477 -0.000211 -0.000381 11.07674 13.07818 3.27406 0.008151 -0.002842 -0.009435 10.52777 12.28915 0.99833 0.010381 0.001150 -0.001288 1.48305 1.81740 7.65521 0.010845 0.006601 -0.002426 10.90892 12.23534 7.74171 -0.005294 -0.003066 -0.003530 9.79561 1.12014 11.97556 0.001357 0.000052 0.001745 9.14504 1.90362 0.67550 0.009725 0.000903 -0.000458 13.26941 2.67627 1.62166 0.004340 0.001659 0.008694 0.47491 1.84564 12.93532 -0.004049 -0.001025 0.003029 8.92919 4.07555 1.17074 -0.001056 0.000180 -0.004353 7.02293 5.24841 2.23916 -0.003018 -0.000652 -0.001792 8.50896 4.13988 6.11895 -0.002226 0.001516 0.019346 10.40235 2.91246 5.04208 0.002516 0.001429 0.000248 7.24964 9.10004 7.23998 -0.012502 -0.009258 -0.003313 3.13958 6.13832 7.18738 0.003649 0.006109 -0.001569 1.10579 10.12882 9.31721 -0.002083 -0.000032 0.001279 13.41518 12.12315 9.97350 -0.001615 0.000696 -0.000640 3.58141 0.30530 11.57538 0.004552 0.011831 0.006995 4.74716 11.65859 11.05818 -0.002559 0.002306 0.002495 13.26278 3.36565 11.25922 -0.001108 0.005339 0.011724 11.52036 3.43883 9.48497 0.006435 0.001465 -0.001969 1.16956 4.99482 6.94572 -0.001015 -0.004634 0.001304 2.92039 4.36816 8.57697 0.003668 -0.004863 -0.008131 11.81100 7.27292 3.75800 -0.003544 -0.001035 0.001288 9.74254 8.43220 8.25976 0.002187 -0.003007 -0.005325 7.79807 10.64092 2.47538 0.002349 -0.000501 0.002166 6.38949 12.54238 1.74166 -0.004899 -0.003730 -0.007661 7.86334 1.43242 5.02357 0.000473 0.012569 0.007403 9.28310 12.99336 5.76623 0.000758 -0.000412 -0.002410 4.04072 2.72677 3.06268 0.003357 0.002576 0.010008 2.84027 3.46286 0.99825 0.015673 -0.007982 0.005757 5.84438 1.51846 12.12498 -0.009360 0.001184 0.008425 7.06164 0.85129 0.61794 -0.008552 0.003154 -0.003285 11.30257 6.61099 10.40772 0.011253 -0.002267 0.007627 3.73008 2.85967 12.29444 -0.013982 0.004221 -0.016937 ----------------------------------------------------------------------------------- total drift: -0.020842 -0.014026 0.066683 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6333152485 eV energy without entropy= -1428.6816754360 energy(sigma->0) = -1428.64943531 d Force = 0.2084797E-04[-0.345E-04, 0.762E-04] d Energy =-0.3352470E-05 0.242E-04 d Force = 0.1757292E+00[ 0.176E+00, 0.176E+00] d Ewald = 0.1757285E+00 0.753E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.2303697E-03 (-0.7734778E-02) number of electron 692.0000040 magnetization augmentation part 29.5106806 magnetization free energy = -0.142863355150E+04 energy without entropy= -0.142868188467E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 2) --------------------------------------- eigenvalue-minimisations : 988 total energy-change (2. order) :-0.1323549E-03 (-0.1683296E-03) number of electron 692.0000040 magnetization augmentation part 29.5107438 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9297 0.9297 free energy = -0.142863368386E+04 energy without entropy= -0.142868200927E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 3) --------------------------------------- eigenvalue-minimisations : 916 total energy-change (2. order) : 0.1138981E-04 (-0.4102574E-05) number of electron 692.0000040 magnetization augmentation part 29.5106894 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4741 0.9792 1.9689 free energy = -0.142863367247E+04 energy without entropy= -0.142868200743E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 4) --------------------------------------- eigenvalue-minimisations : 596 total energy-change (2. order) : 0.1590081E-05 (-0.2023663E-05) number of electron 692.0000040 magnetization augmentation part 29.5106894 magnetization free energy = -0.142863367088E+04 energy without entropy= -0.142868196539E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2479 3 -55.2661 4 -57.1744 5 -55.1125 6 -55.3168 7 -55.3319 8 -55.2164 9 -57.2560 10 -57.2779 11 -55.3693 12 -54.4509 13 -54.3331 14 -55.8822 15 -54.3844 16 -54.5019 17 -55.6878 18 -54.2664 19 -54.3683 20 -55.4074 21 -54.4221 22 -54.2591 23 -57.4271 24 -55.5375 25 -55.5333 26 -57.4693 27 -55.4366 28 -55.5421 29 -55.5091 30 -55.3570 31 -57.4045 32 -57.4487 33 -55.3218 34 -54.1312 35 -54.0812 36 -55.4445 37 -53.8925 38 -54.1525 39 -55.5846 40 -54.1502 41 -54.3212 42 -55.2683 43 -54.2812 44 -54.1404 45 -57.3201 46 -55.3457 47 -55.4256 48 -57.3107 49 -55.2927 50 -55.4966 51 -55.2673 52 -55.2128 53 -56.9563 54 -57.5113 55 -55.3810 56 -54.2118 57 -54.3031 58 -55.7118 59 -54.1839 60 -54.2829 61 -55.9912 62 -54.4003 63 -54.5711 64 -55.4139 65 -54.6734 66 -54.5159 67 -57.2289 68 -55.4009 69 -55.4003 70 -57.2906 71 -55.2418 72 -55.3428 73 -55.3930 74 -55.3227 75 -57.3316 76 -57.1745 77 -55.3181 78 -54.1833 79 -54.2381 80 -55.7619 81 -54.1489 82 -54.1974 83 -56.4679 84 -55.0531 85 -55.0438 86 -56.0604 87 -55.1962 88 -54.6354 89 -57.8876 90 -55.6153 91 -55.6205 92 -57.7344 93 -55.4270 94 -55.4565 95 -55.4367 96 -55.4155 97 -57.3598 98 -57.3080 99 -55.4579 100 -54.5538 101 -54.4398 102 -55.8776 103 -54.3235 104 -54.5301 105 -55.4745 106 -53.8014 107 -53.8650 108 -53.6588 109 -53.9870 110 -54.0602 111 -70.2718 112 -70.6371 113 -70.9066 114 -70.8759 115 -70.7010 116 -70.5788 117 -70.6059 118 -70.7001 119 -71.2039 120 -70.8068 121 -77.2702 122 -75.8444 123 -75.8200 124 -75.9568 125 -76.0131 126 -76.8712 127 -76.1014 128 -76.1902 129 -76.1435 130 -76.1517 131 -77.3064 132 -76.0992 133 -75.9459 134 -75.5370 135 -75.7695 136 -77.1978 137 -75.8579 138 -76.0260 139 -76.0145 140 -75.8832 141 -77.1477 142 -76.7084 143 -76.4583 144 -76.0735 145 -76.0003 146 -37.9643 147 -38.1269 148 -37.6344 149 -37.6406 150 -37.7652 151 -37.7762 152 -37.4836 153 -37.5238 154 -37.7640 155 -37.6643 156 -38.4084 157 -38.2175 158 -37.2870 159 -37.4142 160 -36.9751 161 -37.2928 162 -37.3398 163 -37.4331 164 -37.5830 165 -37.4490 166 -38.3011 167 -38.1289 168 -37.2454 169 -37.7265 170 -37.4181 171 -37.4458 172 -37.6381 173 -37.7321 174 -38.0405 175 -37.8679 176 -38.1798 177 -38.2681 178 -37.2787 179 -37.6881 180 -37.3869 181 -37.2088 182 -37.8947 183 -38.1202 184 -38.1978 185 -37.7566 186 -38.3391 187 -38.3724 188 -37.7117 189 -37.7582 190 -37.6109 191 -37.8200 192 -36.8948 193 -37.0605 194 -37.3342 195 -37.5856 196 -39.8401 197 -36.8145 E-fermi : -0.4010 XC(G=0): -7.3463 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9996 2.00000 2 -22.6780 2.00000 3 -22.6643 2.00000 4 -22.6251 2.00000 5 -22.6155 2.00000 6 -22.5749 2.00000 7 -22.5714 2.00000 8 -22.5408 2.00000 9 -22.4757 2.00000 10 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-0.006952 0.001157 0.003629 12.04601 5.03635 7.38393 -0.000944 0.000778 0.003707 9.30062 10.56938 4.70045 0.014692 -0.015994 -0.004198 3.79757 11.11349 6.74884 0.005550 0.006549 -0.004074 12.19816 4.85342 12.18758 0.003236 0.002510 0.002799 12.54826 8.96735 10.14195 0.002875 -0.003885 0.004936 3.07467 6.26470 2.49024 -0.003813 0.002184 -0.000028 3.32834 10.49563 0.61474 0.001427 0.001837 0.001207 12.27993 11.47869 12.73968 -0.002573 -0.005748 -0.005960 7.72957 1.04093 10.28516 -0.001397 -0.002856 0.005322 4.83109 3.83419 8.00827 0.006046 -0.000557 0.000545 9.76442 5.75424 13.33799 0.002079 -0.002254 0.003515 6.53338 8.44327 11.39858 0.000709 0.002056 -0.000938 10.91737 2.78356 2.58416 -0.012074 0.009307 0.010476 11.92874 11.29616 5.08202 -0.001102 -0.000488 -0.002651 1.51574 1.25786 4.62519 -0.001154 -0.001515 -0.000326 10.33727 13.31964 10.34672 -0.001518 0.004285 0.003015 2.29783 3.67251 11.02492 0.011753 -0.001980 0.006634 1.22142 0.99261 10.88780 0.000139 -0.000984 0.004402 4.70482 4.42120 5.13353 -0.008631 -0.003581 -0.001428 8.17763 7.43691 4.90354 -0.001950 0.003397 -0.000015 2.01891 8.07550 9.18933 0.003376 0.000863 -0.000418 5.91467 10.59963 9.39372 -0.003080 -0.000944 0.002856 6.23046 1.45341 3.15125 0.001570 -0.000596 -0.000999 10.53918 5.67860 9.06497 0.000261 -0.003104 0.001366 13.03369 4.88802 5.25152 -0.001742 -0.004295 0.004344 8.77531 10.88126 6.96850 -0.000165 0.000298 0.005099 10.23288 9.67159 2.75087 0.001589 -0.002237 0.002719 1.36528 9.90399 11.98560 0.000654 -0.000581 -0.001105 1.03909 5.27332 0.50413 0.001463 0.003112 0.004932 5.22429 10.37356 2.43626 0.002420 0.000363 -0.003348 5.39763 11.63443 4.56979 -0.008091 -0.009892 -0.001245 2.21176 9.24551 6.22116 0.004127 0.008095 -0.000037 2.05076 7.97437 4.09004 0.006172 0.012070 0.004687 6.51026 11.58393 6.74035 0.006990 -0.004430 -0.000838 7.53000 0.09720 7.76884 0.003797 0.002861 0.001797 3.61727 1.72940 8.55742 -0.000133 0.004189 0.002598 2.59195 13.16052 7.53517 -0.008923 -0.001949 0.000010 5.41366 6.21375 9.70069 0.009298 -0.004312 0.001006 8.91453 3.29913 11.94952 -0.007702 0.004580 -0.001125 10.26762 7.71077 0.78868 0.000282 0.001985 0.001026 12.01425 9.44309 0.88910 0.000522 0.001635 0.000080 10.20801 11.48139 11.09369 0.006173 -0.001259 -0.002669 8.47084 9.73673 10.95649 0.005075 0.001744 -0.003553 1.26367 11.84107 0.15208 0.003139 -0.000862 -0.003251 1.81466 12.53211 2.47464 -0.000338 -0.000045 0.000827 11.07705 13.07831 3.27369 0.003723 -0.000881 -0.004448 10.52818 12.28930 0.99802 0.006555 0.001025 -0.002619 1.48316 1.81716 7.65537 0.005406 0.002486 -0.001956 10.90876 12.23539 7.74142 -0.005630 -0.003203 -0.003095 9.79551 1.12035 11.97567 0.000570 -0.000890 -0.000419 9.14492 1.90384 0.67542 0.006115 0.000116 -0.000840 13.26939 2.67616 1.62163 0.000802 -0.000055 0.004524 0.47474 1.84557 12.93537 0.000240 -0.001524 0.001572 8.92908 4.07544 1.17059 -0.001450 0.000207 -0.002798 7.02270 5.24822 2.23875 -0.002625 -0.001229 -0.001815 8.50882 4.14010 6.11877 -0.002292 0.001375 0.010924 10.40234 2.91280 5.04187 0.004474 0.000005 0.002894 7.24931 9.09985 7.23967 -0.009955 -0.006959 -0.003137 3.13919 6.13833 7.18730 0.002294 0.005228 -0.001734 1.10546 10.12873 9.31714 -0.002636 -0.001662 0.000730 13.41486 12.12305 9.97348 -0.000346 -0.000151 -0.000674 3.58124 0.30515 11.57539 0.002238 0.008122 0.004704 4.74692 11.65838 11.05814 -0.002105 0.002053 0.002642 13.26326 3.36550 11.25934 0.001386 0.002828 0.004869 11.52049 3.43874 9.48534 0.002456 0.000664 -0.000477 1.16939 4.99433 6.94537 -0.001681 -0.003366 -0.000692 2.92038 4.36748 8.57630 0.011790 -0.003306 -0.009352 11.81073 7.27276 3.75815 -0.001696 -0.002531 -0.001995 9.74241 8.43229 8.25976 -0.000008 -0.001318 -0.000337 7.79814 10.64080 2.47567 0.002083 -0.001912 0.000872 6.38972 12.54237 1.74188 -0.007618 -0.003586 -0.011210 7.86366 1.43242 5.02372 0.000521 0.012174 0.006949 9.28316 12.99317 5.76648 -0.000577 -0.000157 -0.004753 4.04120 2.72717 3.06293 0.003447 0.002354 0.011000 2.84029 3.46284 0.99877 0.008486 -0.002649 0.005486 5.84356 1.51798 12.12526 -0.005699 -0.000746 -0.002732 7.06155 0.85122 0.61773 -0.005614 0.000942 -0.004008 11.30287 6.61062 10.40780 0.011016 -0.001236 0.007557 3.72938 2.85942 12.29470 -0.007901 0.000556 -0.007384 ----------------------------------------------------------------------------------- total drift: -0.021243 -0.015269 0.066951 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6336708767 eV energy without entropy= -1428.6819653918 energy(sigma->0) = -1428.64976905 d Force = 0.3505027E-03[ 0.242E-03, 0.459E-03] d Energy = 0.3556282E-03-0.513E-05 d Force =-0.4183165E-02[-0.417E-02,-0.420E-02] d Ewald =-0.4182725E-02-0.440E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000356 1 .order -0.000351 -0.000459 -0.000242 (g-gl).g = 0.159E-02 g.g = 0.205E-02 gl.gl = 0.191E-02 g(Force) = 0.205E-02 g(Stress)= 0.000E+00 ortho = 0.270E-03 gamma = 0.83334 trial = 0.20157 opt step = 0.42558 (harmonic = 0.42558) maximal distance =0.00189059 next E = -1428.633800 (d E = -0.00048) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.2024115E-04 (-0.9486002E-02) number of electron 692.0000038 magnetization augmentation part 29.5104561 magnetization free energy = -0.142863369271E+04 energy without entropy= -0.142868198385E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 2) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) :-0.1581629E-03 (-0.2013865E-03) number of electron 692.0000038 magnetization augmentation part 29.5105450 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9619 0.9619 free energy = -0.142863385087E+04 energy without entropy= -0.142868212904E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 3) --------------------------------------- eigenvalue-minimisations : 988 total energy-change (2. order) : 0.1222727E-04 (-0.5237644E-05) number of electron 692.0000038 magnetization augmentation part 29.5104838 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4839 0.9636 2.0042 free energy = -0.142863383864E+04 energy without entropy= -0.142868213917E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 4) --------------------------------------- eigenvalue-minimisations : 668 total energy-change (2. order) : 0.6439586E-06 (-0.2474769E-05) number of electron 692.0000038 magnetization augmentation part 29.5104838 magnetization free energy = -0.142863383800E+04 energy without entropy= -0.142868209288E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2481 3 -55.2661 4 -57.1741 5 -55.1127 6 -55.3171 7 -55.3320 8 -55.2167 9 -57.2561 10 -57.2783 11 -55.3702 12 -54.4516 13 -54.3339 14 -55.8830 15 -54.3850 16 -54.5025 17 -55.6875 18 -54.2662 19 -54.3682 20 -55.4071 21 -54.4219 22 -54.2588 23 -57.4272 24 -55.5370 25 -55.5328 26 -57.4690 27 -55.4360 28 -55.5415 29 -55.5087 30 -55.3565 31 -57.4045 32 -57.4486 33 -55.3212 34 -54.1308 35 -54.0805 36 -55.4439 37 -53.8918 38 -54.1520 39 -55.5848 40 -54.1507 41 -54.3215 42 -55.2687 43 -54.2814 44 -54.1409 45 -57.3202 46 -55.3456 47 -55.4255 48 -57.3108 49 -55.2927 50 -55.4964 51 -55.2674 52 -55.2128 53 -56.9566 54 -57.5117 55 -55.3813 56 -54.2116 57 -54.3033 58 -55.7124 59 -54.1841 60 -54.2830 61 -55.9912 62 -54.3997 63 -54.5710 64 -55.4136 65 -54.6731 66 -54.5155 67 -57.2293 68 -55.4013 69 -55.4004 70 -57.2907 71 -55.2421 72 -55.3432 73 -55.3931 74 -55.3228 75 -57.3312 76 -57.1746 77 -55.3180 78 -54.1831 79 -54.2379 80 -55.7618 81 -54.1488 82 -54.1973 83 -56.4673 84 -55.0539 85 -55.0447 86 -56.0611 87 -55.1961 88 -54.6353 89 -57.8886 90 -55.6158 91 -55.6210 92 -57.7340 93 -55.4272 94 -55.4569 95 -55.4368 96 -55.4158 97 -57.3599 98 -57.3084 99 -55.4580 100 -54.5540 101 -54.4397 102 -55.8777 103 -54.3240 104 -54.5302 105 -55.4742 106 -53.8009 107 -53.8644 108 -53.6582 109 -53.9862 110 -54.0598 111 -70.2735 112 -70.6371 113 -70.9068 114 -70.8761 115 -70.7009 116 -70.5790 117 -70.6066 118 -70.7008 119 -71.2049 120 -70.8075 121 -77.2709 122 -75.8446 123 -75.8185 124 -75.9566 125 -76.0137 126 -76.8709 127 -76.1022 128 -76.1895 129 -76.1437 130 -76.1518 131 -77.3080 132 -76.0995 133 -75.9460 134 -75.5372 135 -75.7682 136 -77.1984 137 -75.8582 138 -76.0258 139 -76.0129 140 -75.8828 141 -77.1476 142 -76.7103 143 -76.4557 144 -76.0733 145 -76.0010 146 -37.9642 147 -38.1273 148 -37.6364 149 -37.6427 150 -37.7676 151 -37.7800 152 -37.4820 153 -37.5236 154 -37.7636 155 -37.6632 156 -38.4102 157 -38.2188 158 -37.2839 159 -37.4114 160 -36.9731 161 -37.2899 162 -37.3391 163 -37.4338 164 -37.5853 165 -37.4506 166 -38.2986 167 -38.1291 168 -37.2460 169 -37.7276 170 -37.4160 171 -37.4477 172 -37.6374 173 -37.7318 174 -38.0368 175 -37.8691 176 -38.1808 177 -38.2687 178 -37.2788 179 -37.6874 180 -37.3850 181 -37.2088 182 -37.8930 183 -38.1223 184 -38.1979 185 -37.7592 186 -38.3402 187 -38.3744 188 -37.7125 189 -37.7596 190 -37.6112 191 -37.8190 192 -36.8942 193 -37.0636 194 -37.3374 195 -37.5861 196 -39.8411 197 -36.8094 E-fermi : -0.4008 XC(G=0): -7.3463 alpha+bet : -6.1879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.0002 2.00000 2 -22.6787 2.00000 3 -22.6659 2.00000 4 -22.6254 2.00000 5 -22.6179 2.00000 6 -22.5753 2.00000 7 -22.5716 2.00000 8 -22.5414 2.00000 9 -22.4722 2.00000 10 -22.4485 2.00000 11 -22.4101 2.00000 12 -22.4023 2.00000 13 -22.3484 2.00000 14 -22.2900 2.00000 15 -22.2252 2.00000 16 -22.1019 2.00000 17 -22.0844 2.00000 18 -21.9866 2.00000 19 -21.9351 2.00000 20 -21.9053 2.00000 21 -21.8774 2.00000 22 -21.8652 2.00000 23 -21.7995 2.00000 24 -21.7401 2.00000 25 -21.5046 2.00000 26 -20.2885 2.00000 27 -19.9529 2.00000 28 -19.8891 2.00000 29 -19.8791 2.00000 30 -19.7767 2.00000 31 -19.7440 2.00000 32 -19.7370 2.00000 33 -19.6976 2.00000 34 -19.6530 2.00000 35 -19.3840 2.00000 36 -18.1729 2.00000 37 -18.1029 2.00000 38 -17.9787 2.00000 39 -17.9337 2.00000 40 -17.7593 2.00000 41 -17.2895 2.00000 42 -17.1346 2.00000 43 -17.1193 2.00000 44 -16.9801 2.00000 45 -16.9088 2.00000 46 -16.8506 2.00000 47 -16.7679 2.00000 48 -16.6902 2.00000 49 -16.5934 2.00000 50 -16.4069 2.00000 51 -16.0283 2.00000 52 -15.9575 2.00000 53 -15.8630 2.00000 54 -15.7566 2.00000 55 -15.6292 2.00000 56 -15.3683 2.00000 57 -15.2821 2.00000 58 -15.2525 2.00000 59 -15.0703 2.00000 60 -15.0144 2.00000 61 -14.9961 2.00000 62 -14.7868 2.00000 63 -14.7567 2.00000 64 -14.7264 2.00000 65 -14.4262 2.00000 66 -14.3413 2.00000 67 -14.2908 2.00000 68 -14.2287 2.00000 69 -14.1993 2.00000 70 -14.1796 2.00000 71 -14.0925 2.00000 72 -14.0286 2.00000 73 -13.9915 2.00000 74 -13.9749 2.00000 75 -13.9298 2.00000 76 -13.8699 2.00000 77 -13.7148 2.00000 78 -13.6490 2.00000 79 -13.4936 2.00000 80 -13.3871 2.00000 81 -13.0478 2.00000 82 -12.9243 2.00000 83 -12.8934 2.00000 84 -12.7881 2.00000 85 -12.6647 2.00000 86 -12.5727 2.00000 87 -12.5531 2.00000 88 -12.5092 2.00000 89 -12.4499 2.00000 90 -12.2899 2.00000 91 -12.1762 2.00000 92 -12.0068 2.00000 93 -11.9693 2.00000 94 -11.7509 2.00000 95 -11.7045 2.00000 96 -11.6252 2.00000 97 -11.4702 2.00000 98 -11.4552 2.00000 99 -11.3282 2.00000 100 -11.2087 2.00000 101 -11.1700 2.00000 102 -11.0732 2.00000 103 -11.0467 2.00000 104 -10.9962 2.00000 105 -10.9829 2.00000 106 -10.8999 2.00000 107 -10.8354 2.00000 108 -10.6938 2.00000 109 -10.6567 2.00000 110 -10.5731 2.00000 111 -10.5511 2.00000 112 -10.5318 2.00000 113 -10.4228 2.00000 114 -10.3799 2.00000 115 -10.3417 2.00000 116 -10.2734 2.00000 117 -10.2677 2.00000 118 -10.2063 2.00000 119 -10.1863 2.00000 120 -10.1108 2.00000 121 -10.0577 2.00000 122 -10.0068 2.00000 123 -9.9214 2.00000 124 -9.8015 2.00000 125 -9.7124 2.00000 126 -9.5775 2.00000 127 -9.4771 2.00000 128 -9.4194 2.00000 129 -9.3295 2.00000 130 -9.2189 2.00000 131 -9.1764 2.00000 132 -9.1183 2.00000 133 -9.1022 2.00000 134 -9.0458 2.00000 135 -8.9523 2.00000 136 -8.8638 2.00000 137 -8.8189 2.00000 138 -8.8022 2.00000 139 -8.7875 2.00000 140 -8.7126 2.00000 141 -8.7034 2.00000 142 -8.4665 2.00000 143 -8.4026 2.00000 144 -8.3555 2.00000 145 -8.2851 2.00000 146 -8.1460 2.00000 147 -8.1090 2.00000 148 -8.0779 2.00000 149 -8.0167 2.00000 150 -7.9036 2.00000 151 -7.8684 2.00000 152 -7.8490 2.00000 153 -7.8017 2.00000 154 -7.7833 2.00000 155 -7.7137 2.00000 156 -7.6733 2.00000 157 -7.6275 2.00000 158 -7.5762 2.00000 159 -7.5320 2.00000 160 -7.4277 2.00000 161 -7.3965 2.00000 162 -7.3458 2.00000 163 -7.3019 2.00000 164 -7.2170 2.00000 165 -7.1930 2.00000 166 -7.1578 2.00000 167 -7.1440 2.00000 168 -7.1220 2.00000 169 -7.1182 2.00000 170 -7.1038 2.00000 171 -7.0534 2.00000 172 -7.0318 2.00000 173 -7.0187 2.00000 174 -7.0030 2.00000 175 -6.9637 2.00000 176 -6.9360 2.00000 177 -6.9122 2.00000 178 -6.8898 2.00000 179 -6.8543 2.00000 180 -6.8241 2.00000 181 -6.8162 2.00000 182 -6.7993 2.00000 183 -6.7489 2.00000 184 -6.7423 2.00000 185 -6.6914 2.00000 186 -6.6842 2.00000 187 -6.6626 2.00000 188 -6.6364 2.00000 189 -6.5897 2.00000 190 -6.5690 2.00000 191 -6.5229 2.00000 192 -6.4824 2.00000 193 -6.4626 2.00000 194 -6.4412 2.00000 195 -6.3977 2.00000 196 -6.3862 2.00000 197 -6.3787 2.00000 198 -6.3599 2.00000 199 -6.3380 2.00000 200 -6.2955 2.00000 201 -6.2717 2.00000 202 -6.2267 2.00000 203 -6.1943 2.00000 204 -6.1787 2.00000 205 -6.1464 2.00000 206 -6.1243 2.00000 207 -6.1089 2.00000 208 -6.1037 2.00000 209 -6.0535 2.00000 210 -6.0250 2.00000 211 -6.0041 2.00000 212 -5.9962 2.00000 213 -5.9532 2.00000 214 -5.9445 2.00000 215 -5.9191 2.00000 216 -5.9102 2.00000 217 -5.8921 2.00000 218 -5.8702 2.00000 219 -5.8531 2.00000 220 -5.8302 2.00000 221 -5.7992 2.00000 222 -5.7714 2.00000 223 -5.7541 2.00000 224 -5.7127 2.00000 225 -5.6887 2.00000 226 -5.6823 2.00000 227 -5.6386 2.00000 228 -5.6211 2.00000 229 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occupancy for first ion, spin component: 1 9.122 -4.356 -0.451 -0.034 -0.311 -0.105 -0.004 -0.069 -4.356 2.232 0.285 0.055 0.238 0.067 0.003 0.045 -0.451 0.285 1.888 -0.197 0.247 0.204 -0.039 0.035 -0.034 0.055 -0.197 1.402 0.210 -0.039 0.119 0.027 -0.311 0.238 0.247 0.210 1.522 0.035 0.028 0.130 -0.105 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006 -0.004 0.003 -0.039 0.119 0.028 -0.006 0.011 0.003 -0.069 0.045 0.035 0.027 0.130 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 895.81438 895.81438 895.81438 Ewald -3822.95808 114.54574 -2854.27843 -154.44152 2270.45585 1160.35479 Hartree 6018.61284 9691.25545 6586.33885 -292.56034 1162.80569 230.49972 E(xc) -2772.76495 -2774.50485 -2771.90965 1.06028 5.78912 4.97562 Local -10830.34343-18528.81936-12415.13773 475.20305 -3361.75521 -1309.53945 n-local -1259.68042 -1258.78456 -1258.31643 -8.27090 0.20651 -5.27369 augment 137.10623 139.33975 140.83881 -0.38447 2.27286 0.20485 Kinetic 11614.13121 11705.08547 11658.04888 -18.54981 -81.10614 -76.82358 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.0822296 -16.0679700 -18.6013222 2.0562800 -1.3313098 4.3982410 in kB -13.0973117 -10.4792752 -12.1314874 1.3410732 -0.8682591 2.8684630 external PRESSURE = -11.9026914 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2456.63 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 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2.47463 0.000036 0.000143 0.002216 11.07739 13.07844 3.27327 -0.001091 0.001189 0.000869 10.52864 12.28947 0.99767 0.002440 0.000906 -0.004014 1.48328 1.81689 7.65555 -0.000726 -0.002098 -0.001461 10.90857 12.23543 7.74110 -0.006143 -0.003402 -0.002663 9.79539 1.12058 11.97579 -0.000478 -0.002001 -0.002925 9.14478 1.90407 0.67534 0.002035 -0.000719 -0.001225 13.26937 2.67605 1.62159 -0.003159 -0.001948 -0.000143 0.47456 1.84550 12.93542 0.005002 -0.002067 -0.000062 8.92895 4.07531 1.17042 -0.001835 0.000258 -0.001326 7.02244 5.24802 2.23829 -0.002426 -0.001631 -0.002003 8.50867 4.14035 6.11857 -0.002400 0.001268 0.001515 10.40233 2.91318 5.04165 0.006622 -0.001532 0.005834 7.24894 9.09964 7.23934 -0.007549 -0.004713 -0.002941 3.13875 6.13833 7.18722 0.000625 0.004182 -0.001876 1.10510 10.12864 9.31707 -0.003403 -0.003651 -0.000013 13.41450 12.12293 9.97345 0.000883 -0.001021 -0.000694 3.58104 0.30499 11.57540 -0.000428 0.003867 0.002033 4.74665 11.65816 11.05810 -0.001868 0.001821 0.002708 13.26379 3.36533 11.25948 0.004230 0.000068 -0.002863 11.52063 3.43865 9.48574 -0.001836 -0.000233 0.001241 1.16920 4.99379 6.94499 -0.002456 -0.001881 -0.002987 2.92037 4.36672 8.57555 0.020971 -0.001514 -0.010786 11.81042 7.27258 3.75831 0.000278 -0.004186 -0.005502 9.74227 8.43238 8.25976 -0.002496 0.000593 0.005229 7.79823 10.64067 2.47600 0.001736 -0.003552 -0.000620 6.38999 12.54236 1.74212 -0.010706 -0.003378 -0.015209 7.86401 1.43243 5.02388 0.000455 0.012001 0.006541 9.28322 12.99295 5.76676 -0.002025 0.000123 -0.007206 4.04174 2.72761 3.06321 0.003465 0.002156 0.012248 2.84032 3.46281 0.99935 0.000317 0.003406 0.005267 5.84265 1.51745 12.12557 -0.001680 -0.002919 -0.015230 7.06144 0.85115 0.61750 -0.002421 -0.001487 -0.004828 11.30320 6.61021 10.40789 0.011013 -0.000115 0.007613 3.72861 2.85915 12.29498 -0.001094 -0.003513 0.003272 ----------------------------------------------------------------------------------- total drift: -0.012851 -0.021154 0.068727 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.6338379995 eV energy without entropy= -1428.6820928754 energy(sigma->0) = -1428.64992296 d Force = 0.1463231E-03[ 0.240E-04, 0.269E-03] d Energy = 0.1671229E-03-0.208E-04 d Force =-0.4609935E-02[-0.459E-02,-0.463E-02] d Ewald =-0.4610581E-02 0.646E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.6 % volume of typ 2: 0.7 % volume of typ 3: 1.7 % volume of typ 4: 0.3 % total charge # of ion s p d tot ------------------------------------------ 1 0.697 1.453 0.093 2.243 2 0.700 1.506 0.037 2.243 3 0.699 1.497 0.037 2.234 4 0.696 1.442 0.092 2.230 5 0.698 1.491 0.033 2.222 6 0.699 1.507 0.038 2.244 7 0.699 1.506 0.037 2.243 8 0.696 1.489 0.033 2.218 9 0.697 1.443 0.091 2.231 10 0.698 1.441 0.090 2.230 11 0.682 1.489 0.047 2.218 12 0.696 1.494 0.033 2.223 13 0.692 1.509 0.032 2.233 14 0.689 1.455 0.056 2.200 15 0.695 1.510 0.032 2.238 16 0.696 1.499 0.033 2.228 17 0.688 1.459 0.055 2.202 18 0.696 1.504 0.032 2.232 19 0.695 1.494 0.032 2.222 20 0.683 1.489 0.047 2.218 21 0.697 1.502 0.033 2.232 22 0.699 1.513 0.033 2.245 23 0.698 1.445 0.091 2.233 24 0.700 1.506 0.038 2.243 25 0.700 1.511 0.038 2.249 26 0.698 1.451 0.092 2.241 27 0.696 1.492 0.033 2.221 28 0.700 1.508 0.038 2.246 29 0.701 1.511 0.038 2.250 30 0.697 1.491 0.033 2.221 31 0.698 1.448 0.091 2.237 32 0.696 1.443 0.090 2.230 33 0.682 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 0.694 1.488 0.032 2.215 42 0.682 1.485 0.046 2.213 43 0.699 1.500 0.033 2.232 44 0.698 1.512 0.033 2.242 45 0.700 1.455 0.092 2.247 46 0.701 1.520 0.039 2.260 47 0.698 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 2.080 55 0.680 1.472 0.045 2.196 56 0.695 1.496 0.032 2.223 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 2.187 62 0.693 1.504 0.031 2.228 63 0.697 1.487 0.033 2.216 64 0.680 1.483 0.046 2.208 65 0.696 1.492 0.033 2.222 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 1.508 0.038 2.246 70 0.700 1.452 0.092 2.244 71 0.696 1.494 0.033 2.223 72 0.702 1.511 0.038 2.251 73 0.698 1.505 0.037 2.240 74 0.695 1.483 0.032 2.210 75 0.695 1.436 0.089 2.220 76 0.697 1.443 0.091 2.231 77 0.681 1.478 0.045 2.203 78 0.696 1.502 0.033 2.231 79 0.694 1.509 0.033 2.236 80 0.685 1.444 0.053 2.182 81 0.695 1.501 0.032 2.228 82 0.695 1.490 0.032 2.217 83 0.703 1.434 0.076 2.214 84 0.674 1.493 0.031 2.198 85 0.696 1.477 0.031 2.204 86 0.683 1.483 0.047 2.213 87 0.702 1.480 0.033 2.216 88 0.704 1.502 0.031 2.237 89 0.700 1.444 0.090 2.233 90 0.700 1.518 0.038 2.256 91 0.698 1.505 0.037 2.240 92 0.698 1.435 0.090 2.223 93 0.695 1.487 0.033 2.214 94 0.701 1.501 0.037 2.239 95 0.703 1.513 0.038 2.254 96 0.697 1.496 0.033 2.226 97 0.698 1.449 0.091 2.239 98 0.699 1.442 0.092 2.232 99 0.682 1.492 0.047 2.220 100 0.695 1.493 0.033 2.220 101 0.692 1.505 0.032 2.228 102 0.687 1.454 0.057 2.198 103 0.697 1.510 0.032 2.240 104 0.696 1.500 0.033 2.230 105 0.688 1.452 0.055 2.195 106 0.697 1.501 0.032 2.229 107 0.696 1.487 0.033 2.216 108 0.696 1.499 0.033 2.227 109 0.695 1.492 0.033 2.221 110 0.693 1.508 0.032 2.233 111 0.973 2.267 0.027 3.267 112 0.967 2.230 0.032 3.228 113 0.966 2.236 0.032 3.235 114 0.965 2.226 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 2.233 0.032 3.229 118 0.964 2.219 0.031 3.213 119 0.966 2.227 0.031 3.224 120 0.966 2.243 0.033 3.241 121 1.244 2.932 0.022 4.197 122 1.277 2.879 0.023 4.180 123 1.276 2.877 0.023 4.176 124 1.279 2.871 0.024 4.173 125 1.278 2.875 0.024 4.177 126 1.248 2.912 0.021 4.181 127 1.281 2.869 0.025 4.175 128 1.278 2.883 0.024 4.184 129 1.280 2.877 0.024 4.181 130 1.279 2.874 0.024 4.176 131 1.244 2.922 0.021 4.188 132 1.276 2.887 0.023 4.186 133 1.280 2.869 0.024 4.173 134 1.277 2.885 0.023 4.185 135 1.278 2.868 0.022 4.167 136 1.250 2.902 0.019 4.172 137 1.281 2.870 0.025 4.176 138 1.276 2.886 0.023 4.185 139 1.276 2.878 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 2.869 0.024 4.174 144 1.276 2.879 0.023 4.178 145 1.280 2.880 0.024 4.184 146 0.162 0.002 0.000 0.164 147 0.162 0.002 0.000 0.164 148 0.165 0.002 0.000 0.167 149 0.163 0.002 0.000 0.166 150 0.164 0.002 0.000 0.167 151 0.165 0.002 0.000 0.167 152 0.164 0.002 0.000 0.166 153 0.164 0.002 0.000 0.166 154 0.166 0.002 0.000 0.168 155 0.165 0.002 0.000 0.167 156 0.163 0.002 0.000 0.165 157 0.161 0.002 0.000 0.164 158 0.165 0.002 0.000 0.167 159 0.165 0.002 0.000 0.167 160 0.161 0.002 0.000 0.164 161 0.163 0.002 0.000 0.166 162 0.163 0.002 0.000 0.165 163 0.163 0.002 0.000 0.166 164 0.165 0.002 0.000 0.168 165 0.164 0.002 0.000 0.166 166 0.163 0.002 0.000 0.165 167 0.161 0.002 0.000 0.163 168 0.162 0.002 0.000 0.165 169 0.165 0.002 0.000 0.167 170 0.163 0.002 0.000 0.166 171 0.164 0.002 0.000 0.166 172 0.164 0.002 0.000 0.166 173 0.164 0.002 0.000 0.166 174 0.165 0.002 0.000 0.167 175 0.164 0.002 0.000 0.166 176 0.162 0.002 0.000 0.164 177 0.164 0.002 0.000 0.166 178 0.163 0.002 0.000 0.166 179 0.167 0.002 0.000 0.169 180 0.163 0.002 0.000 0.166 181 0.164 0.002 0.000 0.166 182 0.159 0.002 0.000 0.161 183 0.163 0.002 0.000 0.166 184 0.164 0.002 0.000 0.166 185 0.162 0.002 0.000 0.164 186 0.162 0.002 0.000 0.164 187 0.162 0.002 0.000 0.164 188 0.164 0.002 0.000 0.166 189 0.164 0.002 0.000 0.167 190 0.164 0.002 0.000 0.167 191 0.165 0.002 0.000 0.168 192 0.162 0.002 0.000 0.164 193 0.165 0.002 0.000 0.168 194 0.166 0.002 0.000 0.169 195 0.165 0.002 0.000 0.168 196 0.152 0.004 0.000 0.157 197 0.164 0.002 0.000 0.166 -------------------------------------------------- tot 126.35 257.75 6.08 390.18 total amount of memory used by VASP MPI-rank0 691463. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 25583. 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): 7301.707 User time (sec): 7290.748 System time (sec): 10.959 Elapsed time (sec): 7300.825 Maximum memory used (kb): 1573556. Average memory used (kb): N/A Minor page faults: 1804803 Major page faults: 0 Voluntary context switches: 72734