vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.06.30 19:38:00 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = MT amorphous(poly(oxydiphenylene_pyromellitide)) from job 738 (test-3) PREC = Normal ENCUT = 400.000 IBRION = 2 NSW = 100 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 60 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 0.75 0.73 0.32 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 2 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 4 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: MT amorphous(poly(oxydiphenylene_pyromel positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.935 0.445 0.881- 122 1.22 111 1.39 2 1.48 2 0.022 0.497 0.925- 8 1.39 3 1.40 1 1.48 3 0.029 0.591 0.882- 5 1.39 2 1.40 4 1.49 4 0.948 0.600 0.806- 123 1.22 111 1.39 3 1.49 5 0.097 0.661 0.915- 146 1.09 3 1.39 6 1.39 6 0.157 0.630 0.993- 5 1.39 7 1.40 10 1.48 7 0.152 0.535 0.034- 8 1.39 6 1.40 9 1.48 8 0.084 0.464 0.001- 147 1.09 7 1.39 2 1.39 9 0.215 0.532 0.124- 124 1.22 112 1.42 7 1.48 10 0.224 0.692 0.055- 125 1.22 112 1.42 6 1.48 11 0.272 0.673 0.231- 12 1.39 16 1.40 112 1.42 12 0.341 0.749 0.241- 148 1.09 11 1.39 13 1.40 13 0.347 0.802 0.330- 149 1.09 14 1.39 12 1.40 14 0.284 0.777 0.408- 121 1.37 13 1.39 15 1.40 15 0.215 0.700 0.398- 150 1.09 16 1.38 14 1.40 16 0.209 0.648 0.310- 151 1.09 15 1.38 11 1.40 17 0.331 0.911 0.521- 18 1.39 22 1.39 121 1.39 18 0.435 0.918 0.523- 152 1.09 17 1.39 19 1.39 19 0.478 0.002 0.566- 153 1.08 18 1.39 20 1.39 20 0.418 0.077 0.605- 21 1.39 19 1.39 113 1.42 21 0.314 0.070 0.599- 154 1.09 22 1.38 20 1.39 22 0.272 0.987 0.557- 155 1.08 21 1.38 17 1.39 23 0.533 0.153 0.731- 127 1.22 113 1.42 24 1.49 24 0.542 0.255 0.773- 30 1.39 25 1.40 23 1.49 25 0.471 0.315 0.728- 27 1.39 24 1.40 26 1.48 26 0.420 0.256 0.651- 128 1.22 113 1.41 25 1.48 27 0.455 0.414 0.754- 156 1.09 28 1.39 25 1.39 28 0.520 0.450 0.826- 27 1.39 29 1.39 32 1.49 29 0.593 0.390 0.869- 30 1.39 28 1.39 31 1.48 30 0.606 0.290 0.846- 157 1.09 24 1.39 29 1.39 31 0.656 0.453 0.933- 129 1.22 114 1.42 29 1.48 32 0.534 0.553 0.862- 130 1.22 114 1.41 28 1.49 33 0.688 0.636 0.932- 34 1.40 38 1.40 114 1.42 34 0.762 0.631 0.004- 158 1.08 35 1.38 33 1.40 35 0.836 0.703 0.006- 159 1.09 34 1.38 36 1.39 36 0.833 0.782 0.939- 37 1.39 35 1.39 126 1.39 37 0.756 0.790 0.870- 160 1.09 38 1.39 36 1.39 38 0.684 0.716 0.866- 161 1.09 37 1.39 33 1.40 39 0.934 0.889 0.032- 126 1.39 40 1.39 44 1.39 40 0.033 0.899 0.059- 162 1.09 39 1.39 41 1.40 41 0.057 0.928 0.156- 163 1.09 42 1.39 40 1.40 42 0.981 0.950 0.222- 41 1.39 43 1.40 115 1.43 43 0.881 0.948 0.191- 164 1.09 44 1.38 42 1.40 44 0.858 0.917 0.096- 165 1.08 43 1.38 39 1.39 45 0.932 0.914 0.393- 132 1.22 115 1.40 46 1.47 46 0.936 0.967 0.488- 52 1.38 47 1.40 45 1.47 47 0.014 0.036 0.483- 49 1.39 46 1.40 48 1.50 48 0.050 0.040 0.377- 133 1.21 115 1.42 47 1.50 49 0.045 0.087 0.567- 166 1.09 47 1.39 50 1.40 50 0.989 0.072 0.652- 51 1.39 49 1.40 54 1.52 51 0.902 0.015 0.651- 50 1.39 52 1.39 53 1.47 52 0.875 0.957 0.570- 167 1.09 46 1.38 51 1.39 53 0.851 0.023 0.747- 134 1.22 116 1.39 51 1.47 54 0.004 0.111 0.757- 136 1.43 116 1.48 50 1.52 84 1.58 55 0.885 0.109 0.907- 56 1.40 60 1.40 116 1.43 56 0.785 0.110 0.937- 168 1.09 57 1.39 55 1.40 57 0.758 0.143 0.031- 169 1.08 58 1.39 56 1.39 58 0.830 0.178 0.097- 131 1.39 59 1.39 57 1.39 59 0.930 0.175 0.069- 170 1.09 58 1.39 60 1.39 60 0.958 0.141 0.976- 171 1.08 59 1.39 55 1.40 61 0.727 0.251 0.227- 131 1.37 62 1.40 66 1.40 62 0.656 0.299 0.168- 172 1.09 63 1.39 61 1.40 63 0.577 0.350 0.212- 173 1.09 64 1.39 62 1.39 64 0.567 0.353 0.315- 63 1.39 65 1.40 117 1.43 65 0.638 0.304 0.374- 174 1.09 66 1.39 64 1.40 66 0.716 0.253 0.331- 175 1.09 65 1.39 61 1.40 67 0.402 0.399 0.401- 137 1.21 117 1.42 68 1.51 68 0.381 0.484 0.472- 74 1.39 69 1.40 67 1.51 69 0.464 0.547 0.471- 71 1.39 68 1.40 70 1.48 70 0.534 0.511 0.395- 138 1.22 117 1.40 69 1.48 71 0.475 0.627 0.535- 176 1.09 72 1.38 69 1.39 72 0.395 0.643 0.599- 71 1.38 73 1.39 76 1.48 73 0.309 0.585 0.596- 72 1.39 74 1.40 75 1.49 74 0.300 0.503 0.533- 177 1.08 68 1.39 73 1.40 75 0.235 0.631 0.664- 139 1.22 118 1.42 73 1.49 76 0.381 0.724 0.672- 140 1.21 118 1.42 72 1.48 77 0.227 0.801 0.744- 78 1.39 82 1.40 118 1.43 78 0.126 0.812 0.723- 178 1.09 79 1.39 77 1.39 79 0.076 0.899 0.750- 179 1.08 78 1.39 80 1.40 80 0.129 0.979 0.790- 81 1.39 79 1.40 136 1.40 81 0.227 0.965 0.818- 180 1.09 80 1.39 82 1.39 82 0.276 0.876 0.797- 181 1.08 81 1.39 77 1.40 83 0.111 0.271 0.747- 135 1.23 88 1.45 84 1.52 84 0.007 0.228 0.758- 182 1.10 85 1.50 83 1.52 54 1.58 85 0.933 0.267 0.684- 183 1.08 86 1.35 84 1.50 86 0.963 0.320 0.604- 85 1.35 119 1.42 87 1.45 87 0.067 0.336 0.584- 184 1.09 88 1.35 86 1.45 88 0.138 0.311 0.650- 185 1.08 87 1.35 83 1.45 89 0.822 0.436 0.589- 142 1.23 119 1.41 90 1.47 90 0.807 0.519 0.521- 96 1.39 91 1.40 89 1.47 91 0.855 0.498 0.431- 93 1.39 90 1.40 92 1.48 92 0.913 0.406 0.445- 143 1.22 119 1.44 91 1.48 93 0.846 0.560 0.348- 186 1.09 94 1.39 91 1.39 94 0.789 0.645 0.364- 93 1.39 95 1.40 98 1.49 95 0.751 0.669 0.457- 96 1.39 94 1.40 97 1.47 96 0.756 0.607 0.539- 187 1.09 95 1.39 90 1.39 97 0.693 0.762 0.448- 144 1.23 120 1.40 95 1.47 98 0.750 0.718 0.291- 145 1.22 120 1.41 94 1.49 99 0.640 0.868 0.308- 100 1.40 104 1.40 120 1.41 100 0.581 0.860 0.223- 188 1.09 101 1.39 99 1.40 101 0.522 0.939 0.192- 189 1.09 100 1.39 102 1.40 102 0.522 0.027 0.248- 141 1.37 103 1.40 101 1.40 103 0.584 0.037 0.330- 190 1.09 104 1.38 102 1.40 104 0.643 0.958 0.360- 191 1.09 103 1.38 99 1.40 105 0.414 0.128 0.144- 141 1.38 106 1.39 110 1.40 106 0.326 0.182 0.152- 192 1.09 107 1.39 105 1.39 107 0.279 0.213 0.066- 193 1.09 106 1.39 108 1.40 108 0.318 0.189 0.972- 197 1.09 109 1.39 107 1.40 109 0.406 0.135 0.966- 194 1.09 108 1.39 110 1.39 110 0.455 0.105 0.052- 195 1.09 109 1.39 105 1.40 111 0.895 0.511 0.813- 196 1.02 1 1.39 4 1.39 112 0.252 0.630 0.136- 9 1.42 10 1.42 11 1.42 113 0.459 0.160 0.656- 26 1.41 23 1.42 20 1.42 114 0.624 0.552 0.918- 32 1.41 31 1.42 33 1.42 115 0.994 0.966 0.326- 45 1.40 48 1.42 42 1.43 116 0.912 0.078 0.809- 53 1.39 55 1.43 54 1.48 117 0.499 0.418 0.363- 70 1.40 67 1.42 64 1.43 118 0.280 0.718 0.704- 75 1.42 76 1.42 77 1.43 119 0.894 0.374 0.545- 89 1.41 86 1.42 92 1.44 120 0.691 0.785 0.346- 97 1.40 99 1.41 98 1.41 121 0.281 0.824 0.499- 14 1.37 17 1.39 122 0.904 0.362 0.899- 1 1.22 123 0.930 0.667 0.748- 4 1.22 124 0.230 0.463 0.181- 9 1.22 125 0.247 0.779 0.045- 10 1.22 126 0.910 0.852 0.938- 39 1.39 36 1.39 127 0.576 0.078 0.756- 23 1.22 128 0.356 0.284 0.592- 26 1.22 129 0.725 0.426 0.986- 31 1.22 130 0.481 0.625 0.846- 32 1.22 131 0.812 0.206 0.194- 61 1.37 58 1.39 132 0.887 0.838 0.375- 45 1.22 133 0.112 0.094 0.340- 48 1.21 134 0.768 0.988 0.765- 53 1.22 135 0.167 0.276 0.819- 83 1.23 136 0.092 0.075 0.805- 80 1.40 54 1.43 137 0.350 0.329 0.380- 67 1.21 138 0.607 0.553 0.362- 70 1.22 139 0.151 0.601 0.679- 75 1.22 140 0.441 0.787 0.697- 76 1.21 141 0.460 0.107 0.234- 102 1.37 105 1.38 142 0.781 0.421 0.669- 89 1.23 143 0.969 0.364 0.387- 92 1.22 144 0.652 0.808 0.515- 97 1.23 145 0.760 0.719 0.202- 98 1.22 146 0.100 0.736 0.885- 5 1.09 147 0.077 0.391 0.035- 8 1.09 148 0.388 0.769 0.179- 12 1.09 149 0.400 0.863 0.337- 13 1.09 150 0.165 0.684 0.460- 15 1.09 151 0.154 0.589 0.301- 16 1.09 152 0.482 0.859 0.497- 18 1.09 153 0.558 0.007 0.572- 19 1.08 154 0.268 0.128 0.631- 21 1.09 155 0.192 0.976 0.556- 22 1.08 156 0.399 0.460 0.719- 27 1.09 157 0.664 0.245 0.880- 30 1.09 158 0.764 0.571 0.058- 34 1.08 159 0.893 0.700 0.063- 35 1.09 160 0.753 0.853 0.820- 37 1.09 161 0.624 0.723 0.812- 38 1.09 162 0.093 0.879 0.008- 40 1.09 163 0.134 0.931 0.180- 41 1.09 164 0.822 0.970 0.241- 43 1.09 165 0.781 0.911 0.073- 44 1.08 166 0.110 0.136 0.565- 49 1.09 167 0.811 0.907 0.572- 52 1.09 168 0.728 0.083 0.886- 56 1.09 169 0.680 0.140 0.053- 57 1.08 170 0.986 0.199 0.122- 59 1.09 171 0.036 0.138 0.957- 60 1.08 172 0.666 0.302 0.088- 62 1.09 173 0.524 0.389 0.165- 63 1.09 174 0.631 0.307 0.455- 65 1.09 175 0.772 0.215 0.377- 66 1.09 176 0.539 0.676 0.536- 71 1.09 177 0.234 0.457 0.532- 74 1.08 178 0.083 0.753 0.689- 78 1.09 179 0.997 0.901 0.738- 79 1.08 180 0.267 0.024 0.857- 81 1.09 181 0.353 0.867 0.819- 82 1.08 182 0.982 0.250 0.833- 84 1.10 183 0.854 0.254 0.699- 85 1.08 184 0.088 0.372 0.514- 87 1.09 185 0.216 0.327 0.637- 88 1.08 186 0.878 0.541 0.276- 93 1.09 187 0.723 0.625 0.610- 96 1.09 188 0.579 0.790 0.182- 100 1.09 189 0.473 0.931 0.128- 101 1.09 190 0.583 0.106 0.372- 103 1.09 191 0.690 0.965 0.425- 104 1.09 192 0.297 0.201 0.226- 106 1.09 193 0.210 0.256 0.071- 107 1.09 194 0.437 0.114 0.895- 109 1.09 195 0.525 0.064 0.046- 110 1.09 196 0.837 0.492 0.768- 111 1.02 197 0.279 0.214 0.906- 108 1.09 LATTYP: Found a simple tetragonal cell. ALAT = 13.4707392100 C/A-ratio = 0.9949999997 Lattice vectors: A1 = ( 0.0000000000, 13.4707392100, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 13.4707392100) A3 = ( 13.4033855100, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2432.1893 direct lattice vectors reciprocal lattice vectors 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.403385510 13.470739210 13.470739210 0.074608016 0.074234976 0.074234976 position of ions in fractional coordinates (direct lattice) 0.935426460 0.444795140 0.880960490 0.022036870 0.496575890 0.925340940 0.028542860 0.591183580 0.882433970 0.948328450 0.599819850 0.805937660 0.097069380 0.661163530 0.914935660 0.157325370 0.630232680 0.992739680 0.151845360 0.534906930 0.034217540 0.084451040 0.464255390 0.000978570 0.215108740 0.532448060 0.124475840 0.223812880 0.691737430 0.055218590 0.271685970 0.673033510 0.230871560 0.340969930 0.749103620 0.241371820 0.347233470 0.801948250 0.330284710 0.283817050 0.777092650 0.408136830 0.214897440 0.699871260 0.398212490 0.208834750 0.647897320 0.309917220 0.331490950 0.910864640 0.520869890 0.434536350 0.918442680 0.523156840 0.477730300 0.002320700 0.565666040 0.417599170 0.077117060 0.604737870 0.314204110 0.070052990 0.599137800 0.271551920 0.986757350 0.556918650 0.533121080 0.153082990 0.730598330 0.541851940 0.254727540 0.773099330 0.470511740 0.315118370 0.727933620 0.419636200 0.256014000 0.650693990 0.455252220 0.413861080 0.754217210 0.520143370 0.449693480 0.825895670 0.592962030 0.389860920 0.869206250 0.605661530 0.290092370 0.846109620 0.656305150 0.453229350 0.932602040 0.534420060 0.553069180 0.861918790 0.687520410 0.635695720 0.932002740 0.762112120 0.631264910 0.004184600 0.835648790 0.703459810 0.006317950 0.833323840 0.781765930 0.938857450 0.756356930 0.789559010 0.870066680 0.683557630 0.716431050 0.866186570 0.933937150 0.888808300 0.031519630 0.033375140 0.898642470 0.059351840 0.057020940 0.928143340 0.156172610 0.980513640 0.950305520 0.222417110 0.881464760 0.948422180 0.190530810 0.857782740 0.916651540 0.096085380 0.932201430 0.914439720 0.392747500 0.936152090 0.967462640 0.487786810 0.014336000 0.035820470 0.482939480 0.050096570 0.039765550 0.377137250 0.045452160 0.087109250 0.567119580 0.988501910 0.071776040 0.652470790 0.902156980 0.015011310 0.650673530 0.875011130 0.956927880 0.569834230 0.850639500 0.022802360 0.746822100 0.003510000 0.110848800 0.757432520 0.885209120 0.109437590 0.906994820 0.785034370 0.110389420 0.936549010 0.757991490 0.143339370 0.030832660 0.830145720 0.177816650 0.096703120 0.929972490 0.175442980 0.068831550 0.957610730 0.140618670 0.975568750 0.726628660 0.251280160 0.227429310 0.656273040 0.299112900 0.167857490 0.577054570 0.349685460 0.211799250 0.567448910 0.352800280 0.314738240 0.637535150 0.303747830 0.374061260 0.716296740 0.252893790 0.331048310 0.401591180 0.399244680 0.401313690 0.381199510 0.483938740 0.471708690 0.463583390 0.547298180 0.470987030 0.533557470 0.511040730 0.394574650 0.474534670 0.627435680 0.535406640 0.395167570 0.642854790 0.599234970 0.309495970 0.584580320 0.596334200 0.300118950 0.502699170 0.533400870 0.235112990 0.630962330 0.663842460 0.380515290 0.724459790 0.671656510 0.227372240 0.800995040 0.743619090 0.126127000 0.812432800 0.723466420 0.076437970 0.899223730 0.749562870 0.128666130 0.979394810 0.789663980 0.227396570 0.964801400 0.818404180 0.276219410 0.875951970 0.797374260 0.110743330 0.270685840 0.746540900 0.006848910 0.227747360 0.757740310 0.932943180 0.266816050 0.684360540 0.962543830 0.319792250 0.604314120 0.067145250 0.336461030 0.583786000 0.138067220 0.310945680 0.650132350 0.822348440 0.435887880 0.588615100 0.806982130 0.519445200 0.520653700 0.854909440 0.498235380 0.430677610 0.913401180 0.405890930 0.444636400 0.845707560 0.559531320 0.347925080 0.789406910 0.644653360 0.363890510 0.750590570 0.669320160 0.456816900 0.756338740 0.607261510 0.538592610 0.692991430 0.761977060 0.447551200 0.749844410 0.717647930 0.291225950 0.639647880 0.868236890 0.307784470 0.580671790 0.859886300 0.222766680 0.521643110 0.939345970 0.192277480 0.521867490 0.027413900 0.247821150 0.584202880 0.036775300 0.330375030 0.643165780 0.958099600 0.360015030 0.414425320 0.128402490 0.144293630 0.326175740 0.182404700 0.152097330 0.278570280 0.212933160 0.065570710 0.317623900 0.189304730 0.972349680 0.405563970 0.134969420 0.966376350 0.455426110 0.105013980 0.051990130 0.895383400 0.511091910 0.812960570 0.252251870 0.630319570 0.136282530 0.459248280 0.159535150 0.655722400 0.623753030 0.552495530 0.917665810 0.993923450 0.966204920 0.326245590 0.911808160 0.078195710 0.809400920 0.498858600 0.418067770 0.363492960 0.279716910 0.717623140 0.703840910 0.894298140 0.373909040 0.544583290 0.691179660 0.785234870 0.346394050 0.280895110 0.823681900 0.498724040 0.903856320 0.361523930 0.899213650 0.930229890 0.667135860 0.747768070 0.230064100 0.463255750 0.181150670 0.246684830 0.778826880 0.044915340 0.909766460 0.851875570 0.938355940 0.576435440 0.077755880 0.755840240 0.356082620 0.283958350 0.592120360 0.724528030 0.426394910 0.985842800 0.481414460 0.625021150 0.846397230 0.811824810 0.205604990 0.194177230 0.886928000 0.837737030 0.374858130 0.111566840 0.094479960 0.339787860 0.768334860 0.988341980 0.765453690 0.167303870 0.276142410 0.818582190 0.091566990 0.075127890 0.804754270 0.349691070 0.328786900 0.379966300 0.607390240 0.552513920 0.361787880 0.150540700 0.601268700 0.679498110 0.440902760 0.786730420 0.696960290 0.460335110 0.106959590 0.233621940 0.781218920 0.420577610 0.668682600 0.969249210 0.364177920 0.387004470 0.651719120 0.807844540 0.514726350 0.760326950 0.719033330 0.201564200 0.100198120 0.735980160 0.884711290 0.077361050 0.391016900 0.034632100 0.388166380 0.769238430 0.179012880 0.399735750 0.862967100 0.337351400 0.164562970 0.683717240 0.459501430 0.153899070 0.589151130 0.301317750 0.482300720 0.858624000 0.497452090 0.558189460 0.006542720 0.572069430 0.267888700 0.128127370 0.630739600 0.191575650 0.976131640 0.556387250 0.398608730 0.459749790 0.719272960 0.663502030 0.244950290 0.880256660 0.763802180 0.571151240 0.057726400 0.893239600 0.700128360 0.062958620 0.753049690 0.852623370 0.819690590 0.623907990 0.723104980 0.811996790 0.092547830 0.879436420 0.007624790 0.134382850 0.930625780 0.179849120 0.822258040 0.970069250 0.241233740 0.780609860 0.911442280 0.072558010 0.109553160 0.136289380 0.564820430 0.810952380 0.907335760 0.572150930 0.728127050 0.082784630 0.886285790 0.680237480 0.140436120 0.052855400 0.986289760 0.199109020 0.121996670 0.036113280 0.137858710 0.956585530 0.665992690 0.301958100 0.087833480 0.523818380 0.389416170 0.165449260 0.630889070 0.307303990 0.454807200 0.771884250 0.215431780 0.376513710 0.539407070 0.675759580 0.536016010 0.233698930 0.456811990 0.532070360 0.083457010 0.752968770 0.689494000 0.997065350 0.900882520 0.737673220 0.266624260 0.024349220 0.856680240 0.353409830 0.867175770 0.819042520 0.982073180 0.249930000 0.832661710 0.854476090 0.254399060 0.699423210 0.087517010 0.371953690 0.513942920 0.216214720 0.326991120 0.636903460 0.878043410 0.541056160 0.276070660 0.722834710 0.625468730 0.609963470 0.579165000 0.790215960 0.181687480 0.472976030 0.930832920 0.128280920 0.583092930 0.106244420 0.371513230 0.689997870 0.965137500 0.425440940 0.297294360 0.200712320 0.225500240 0.210241730 0.256036790 0.071272400 0.436647100 0.114410140 0.894527590 0.524948360 0.064130360 0.046266290 0.837135350 0.492384710 0.767742270 0.279173730 0.213553560 0.905582140 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 91 92 92 93 93 94 94 95 95 96 96 97 97 98 98 99 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 118 118 119 119 120 120 121 121 122 122 123 123 124 124 125 125 126 126 127 127 128 128 129 129 130 130 131 131 132 132 133 133 134 134 135 135 136 136 137 137 138 138 139 139 140 140 141 141 142 142 143 143 144 144 145 145 146 146 147 147 148 148 149 149 150 150 151 151 152 152 153 153 154 154 155 155 156 156 157 157 158 158 159 159 160 160 161 161 162 162 163 163 164 164 165 165 166 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Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.074608016 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 1.000000000 Length of vectors 0.074608016 0.074234976 0.074234976 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 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 = 2696 max aug-charges IRDMAX= 2029 dimension x,y,z NGX = 70 NGY = 70 NGZ = 70 dimension x,y,z NGXF= 140 NGYF= 140 NGZF= 140 support grid NGXF= 140 NGYF= 140 NGZF= 140 ions per type = 110 10 25 52 NGX,Y,Z is equivalent to a cutoff of 8.68, 8.64, 8.64 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.36, 17.28, 17.28 a.u. SYSTEM = MT amorphous(poly(oxydiphenylene_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. 21.86 21.97 21.97*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 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= -0.411E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 12.01 14.00 16.00 1.00 Ionic Valenz ZVAL = 4.00 5.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.77 0.75 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 692.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0010 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 12.35 83.32 Fermi-wavevector in a.u.,A,eV,Ry = 1.076741 2.034745 15.774190 1.159370 Thomas-Fermi vector in A = 2.212633 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- conjugate gradient relaxation of ions charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 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 : 2432.19 direct lattice vectors reciprocal lattice vectors 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.403385510 13.470739210 13.470739210 0.074608016 0.074234976 0.074234976 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.93542646 0.44479514 0.88096049 0.02203687 0.49657589 0.92534094 0.02854286 0.59118358 0.88243397 0.94832845 0.59981985 0.80593766 0.09706938 0.66116353 0.91493566 0.15732537 0.63023268 0.99273968 0.15184536 0.53490693 0.03421754 0.08445104 0.46425539 0.00097857 0.21510874 0.53244806 0.12447584 0.22381288 0.69173743 0.05521859 0.27168597 0.67303351 0.23087156 0.34096993 0.74910362 0.24137182 0.34723347 0.80194825 0.33028471 0.28381705 0.77709265 0.40813683 0.21489744 0.69987126 0.39821249 0.20883475 0.64789732 0.30991722 0.33149095 0.91086464 0.52086989 0.43453635 0.91844268 0.52315684 0.47773030 0.00232070 0.56566604 0.41759917 0.07711706 0.60473787 0.31420411 0.07005299 0.59913780 0.27155192 0.98675735 0.55691865 0.53312108 0.15308299 0.73059833 0.54185194 0.25472754 0.77309933 0.47051174 0.31511837 0.72793362 0.41963620 0.25601400 0.65069399 0.45525222 0.41386108 0.75421721 0.52014337 0.44969348 0.82589567 0.59296203 0.38986092 0.86920625 0.60566153 0.29009237 0.84610962 0.65630515 0.45322935 0.93260204 0.53442006 0.55306918 0.86191879 0.68752041 0.63569572 0.93200274 0.76211212 0.63126491 0.00418460 0.83564879 0.70345981 0.00631795 0.83332384 0.78176593 0.93885745 0.75635693 0.78955901 0.87006668 0.68355763 0.71643105 0.86618657 0.93393715 0.88880830 0.03151963 0.03337514 0.89864247 0.05935184 0.05702094 0.92814334 0.15617261 0.98051364 0.95030552 0.22241711 0.88146476 0.94842218 0.19053081 0.85778274 0.91665154 0.09608538 0.93220143 0.91443972 0.39274750 0.93615209 0.96746264 0.48778681 0.01433600 0.03582047 0.48293948 0.05009657 0.03976555 0.37713725 0.04545216 0.08710925 0.56711958 0.98850191 0.07177604 0.65247079 0.90215698 0.01501131 0.65067353 0.87501113 0.95692788 0.56983423 0.85063950 0.02280236 0.74682210 0.00351000 0.11084880 0.75743252 0.88520912 0.10943759 0.90699482 0.78503437 0.11038942 0.93654901 0.75799149 0.14333937 0.03083266 0.83014572 0.17781665 0.09670312 0.92997249 0.17544298 0.06883155 0.95761073 0.14061867 0.97556875 0.72662866 0.25128016 0.22742931 0.65627304 0.29911290 0.16785749 0.57705457 0.34968546 0.21179925 0.56744891 0.35280028 0.31473824 0.63753515 0.30374783 0.37406126 0.71629674 0.25289379 0.33104831 0.40159118 0.39924468 0.40131369 0.38119951 0.48393874 0.47170869 0.46358339 0.54729818 0.47098703 0.53355747 0.51104073 0.39457465 0.47453467 0.62743568 0.53540664 0.39516757 0.64285479 0.59923497 0.30949597 0.58458032 0.59633420 0.30011895 0.50269917 0.53340087 0.23511299 0.63096233 0.66384246 0.38051529 0.72445979 0.67165651 0.22737224 0.80099504 0.74361909 0.12612700 0.81243280 0.72346642 0.07643797 0.89922373 0.74956287 0.12866613 0.97939481 0.78966398 0.22739657 0.96480140 0.81840418 0.27621941 0.87595197 0.79737426 0.11074333 0.27068584 0.74654090 0.00684891 0.22774736 0.75774031 0.93294318 0.26681605 0.68436054 0.96254383 0.31979225 0.60431412 0.06714525 0.33646103 0.58378600 0.13806722 0.31094568 0.65013235 0.82234844 0.43588788 0.58861510 0.80698213 0.51944520 0.52065370 0.85490944 0.49823538 0.43067761 0.91340118 0.40589093 0.44463640 0.84570756 0.55953132 0.34792508 0.78940691 0.64465336 0.36389051 0.75059057 0.66932016 0.45681690 0.75633874 0.60726151 0.53859261 0.69299143 0.76197706 0.44755120 0.74984441 0.71764793 0.29122595 0.63964788 0.86823689 0.30778447 0.58067179 0.85988630 0.22276668 0.52164311 0.93934597 0.19227748 0.52186749 0.02741390 0.24782115 0.58420288 0.03677530 0.33037503 0.64316578 0.95809960 0.36001503 0.41442532 0.12840249 0.14429363 0.32617574 0.18240470 0.15209733 0.27857028 0.21293316 0.06557071 0.31762390 0.18930473 0.97234968 0.40556397 0.13496942 0.96637635 0.45542611 0.10501398 0.05199013 0.89538340 0.51109191 0.81296057 0.25225187 0.63031957 0.13628253 0.45924828 0.15953515 0.65572240 0.62375303 0.55249553 0.91766581 0.99392345 0.96620492 0.32624559 0.91180816 0.07819571 0.80940092 0.49885860 0.41806777 0.36349296 0.27971691 0.71762314 0.70384091 0.89429814 0.37390904 0.54458329 0.69117966 0.78523487 0.34639405 0.28089511 0.82368190 0.49872404 0.90385632 0.36152393 0.89921365 0.93022989 0.66713586 0.74776807 0.23006410 0.46325575 0.18115067 0.24668483 0.77882688 0.04491534 0.90976646 0.85187557 0.93835594 0.57643544 0.07775588 0.75584024 0.35608262 0.28395835 0.59212036 0.72452803 0.42639491 0.98584280 0.48141446 0.62502115 0.84639723 0.81182481 0.20560499 0.19417723 0.88692800 0.83773703 0.37485813 0.11156684 0.09447996 0.33978786 0.76833486 0.98834198 0.76545369 0.16730387 0.27614241 0.81858219 0.09156699 0.07512789 0.80475427 0.34969107 0.32878690 0.37996630 0.60739024 0.55251392 0.36178788 0.15054070 0.60126870 0.67949811 0.44090276 0.78673042 0.69696029 0.46033511 0.10695959 0.23362194 0.78121892 0.42057761 0.66868260 0.96924921 0.36417792 0.38700447 0.65171912 0.80784454 0.51472635 0.76032695 0.71903333 0.20156420 0.10019812 0.73598016 0.88471129 0.07736105 0.39101690 0.03463210 0.38816638 0.76923843 0.17901288 0.39973575 0.86296710 0.33735140 0.16456297 0.68371724 0.45950143 0.15389907 0.58915113 0.30131775 0.48230072 0.85862400 0.49745209 0.55818946 0.00654272 0.57206943 0.26788870 0.12812737 0.63073960 0.19157565 0.97613164 0.55638725 0.39860873 0.45974979 0.71927296 0.66350203 0.24495029 0.88025666 0.76380218 0.57115124 0.05772640 0.89323960 0.70012836 0.06295862 0.75304969 0.85262337 0.81969059 0.62390799 0.72310498 0.81199679 0.09254783 0.87943642 0.00762479 0.13438285 0.93062578 0.17984912 0.82225804 0.97006925 0.24123374 0.78060986 0.91144228 0.07255801 0.10955316 0.13628938 0.56482043 0.81095238 0.90733576 0.57215093 0.72812705 0.08278463 0.88628579 0.68023748 0.14043612 0.05285540 0.98628976 0.19910902 0.12199667 0.03611328 0.13785871 0.95658553 0.66599269 0.30195810 0.08783348 0.52381838 0.38941617 0.16544926 0.63088907 0.30730399 0.45480720 0.77188425 0.21543178 0.37651371 0.53940707 0.67575958 0.53601601 0.23369893 0.45681199 0.53207036 0.08345701 0.75296877 0.68949400 0.99706535 0.90088252 0.73767322 0.26662426 0.02434922 0.85668024 0.35340983 0.86717577 0.81904252 0.98207318 0.24993000 0.83266171 0.85447609 0.25439906 0.69942321 0.08751701 0.37195369 0.51394292 0.21621472 0.32699112 0.63690346 0.87804341 0.54105616 0.27607066 0.72283471 0.62546873 0.60996347 0.57916500 0.79021596 0.18168748 0.47297603 0.93083292 0.12828092 0.58309293 0.10624442 0.37151323 0.68999787 0.96513750 0.42544094 0.29729436 0.20071232 0.22550024 0.21024173 0.25603679 0.07127240 0.43664710 0.11441014 0.89452759 0.52494836 0.06413036 0.04626629 0.83713535 0.49238471 0.76774227 0.27917373 0.21355356 0.90558214 position of ions in cartesian coordinates (Angst): 12.53788146 5.99171933 11.86718902 0.29536866 6.68924431 12.46502648 0.38257096 7.96367983 11.88703788 12.71081181 8.08001677 10.85657604 1.30105832 8.90636149 12.32485967 2.10869258 8.48970007 13.37293733 2.03524190 7.20559176 0.46093556 1.13192985 6.25386329 0.01318206 2.88318537 7.17246896 1.67678158 2.99985031 9.31821452 0.74383523 3.64151179 9.06625889 3.11001058 4.57015142 10.09097951 3.25145684 4.65410406 10.80283574 4.44917919 3.80410934 10.46801243 5.49790480 2.88035323 9.42778322 5.36421660 2.79909266 8.72765583 4.17481405 4.44310100 12.27002002 7.01650245 5.82425822 12.37210182 7.04730936 6.40320338 0.03126154 7.61993970 5.59724266 1.03882380 8.14626614 4.21139882 0.94366556 8.07082905 3.63971507 13.29235093 7.50210590 7.14562736 2.06214104 9.84169957 7.26265044 3.43136826 10.41421946 6.30645024 4.24487738 9.80580396 5.62454576 3.44869783 8.76532904 6.10192101 5.57501468 10.15986334 6.97168211 6.05770359 11.12542519 7.94769868 5.25171478 11.70885071 8.11791498 3.90775866 11.39772203 8.79671094 6.10533438 12.56283887 7.16303809 7.45025069 11.61068324 9.21510110 8.56329126 12.55476585 10.21488255 8.50360498 0.05636966 11.20052288 9.47612365 0.08510746 11.16936068 10.53096497 12.64710386 10.13774352 10.63594351 11.72044134 9.16198643 9.65085584 11.66817339 12.51791966 11.97290482 0.42459272 0.44733987 12.10537836 0.79951316 0.76427364 12.50277688 2.10376050 13.14220231 12.80131783 2.99612288 11.81461199 12.77594785 2.56659085 11.49719275 12.34797384 1.29434110 12.49465514 12.31817899 5.29059915 12.54760736 13.03243692 6.57084891 0.19215093 0.48252821 6.50555179 0.67146364 0.53567135 5.08031754 0.60921282 1.17342599 7.63951996 13.24927218 0.96687632 8.78926385 12.09195779 0.20221344 8.76505343 11.72811150 12.89052591 7.67608831 11.40144915 0.30716464 10.06024575 0.04704588 1.49321528 10.20317595 11.86479909 1.47420523 12.21789069 10.52211830 1.48702709 12.61600747 10.15965215 1.93088727 0.41533872 11.12676311 2.39532172 1.30266251 12.46477980 2.36334663 0.92721186 12.83522578 1.89423743 13.14163221 9.73928405 3.38492950 3.06364092 8.79628055 4.02927187 2.26116447 7.73448486 4.71052164 2.85309246 7.60573650 4.75248057 4.23975675 8.54512939 4.09170780 5.03888168 9.60080135 3.40666629 4.45946545 5.38268140 5.37812097 5.40599206 5.10936399 6.51901256 6.35426475 6.21358689 7.37251105 6.34454345 7.15147646 6.88409640 5.31521221 6.36037112 8.45202242 7.21232322 5.29658328 8.65972923 8.07213801 4.14829380 7.87472904 8.03306249 4.02260999 6.77172942 7.18530401 3.15131004 8.49952900 8.94244866 5.10019312 9.75900890 9.04770968 3.04755779 10.78999529 10.01709883 1.69052880 10.94407037 9.74562747 1.02452758 12.11320836 10.09716594 1.72456174 13.19317207 10.63735754 3.04788389 12.99658805 11.02450928 3.70227524 11.79972055 10.74122071 1.48433554 3.64633836 10.05645777 0.09179858 3.06792529 10.20732210 12.50459710 3.59420943 9.21884236 12.90134602 4.30783800 8.14055791 0.89997367 4.53237879 7.86402896 1.85056818 4.18866816 8.75776334 11.02225316 5.87173196 7.92908051 10.81629259 6.99731082 7.01359021 11.45868080 6.71159887 5.80154577 12.24266814 5.46765087 5.98958099 11.33534446 7.53730049 4.68680802 10.58072514 8.68395729 4.90187416 10.06045477 9.01623732 6.15366133 10.13749971 8.18026143 7.25524059 9.28843129 10.26439426 6.02884550 10.05045370 9.66724811 3.92302882 8.57344713 11.69579272 4.14608433 7.78296786 11.58330410 3.00083185 6.99178370 12.65368459 2.59011979 6.99479115 0.36928550 3.33833408 7.83029642 0.49539048 4.45039587 8.62059890 12.90630985 4.84966858 5.55470233 1.72967646 1.94374186 4.37185919 2.45712614 2.04886347 3.73378485 2.86836707 0.88328593 4.25723558 2.55007465 13.09826896 5.43593024 1.81813786 13.01780379 6.10425172 1.41461594 0.70034548 12.00116889 6.88478583 10.95117983 3.38102906 8.49087055 1.83582642 6.15548174 2.14905640 8.83306544 8.36040232 7.44252320 12.36163681 13.32193917 13.01549450 4.39476926 12.22131628 1.05335402 10.90322871 6.68639413 5.63168190 4.89651887 3.74915358 9.66691417 9.48125734 11.98662273 5.03683117 7.33593948 9.26414744 10.57769415 4.66618391 3.76494545 11.09560407 6.71818148 12.11473470 4.86999458 12.11307257 12.46822983 8.98681319 10.07298866 3.08363782 6.24039740 2.44023343 3.30641188 10.49137379 0.60504283 12.19395059 11.47539364 12.64034815 7.72618642 1.04742918 10.18172676 4.77271263 3.82512888 7.97629895 9.71112850 5.74385463 13.28003126 6.45258360 8.41949691 11.40159635 10.88120090 2.76965120 2.61571083 11.88783790 11.28493706 5.04961611 1.49537337 1.27271490 4.57719365 10.29828833 13.31369706 10.31122704 2.24243827 3.71984239 11.02690720 1.22730767 1.01202821 10.84063490 4.68704422 4.42900259 5.11842694 8.14108554 7.44277093 4.87355018 2.01775504 8.09953385 9.15334183 5.90958966 10.59784032 9.38857031 6.17004894 1.44082474 3.14706023 10.47097835 5.66549130 9.00764892 12.99122082 4.90574579 5.21323629 8.73524261 10.88226312 6.93374443 10.19095522 9.68591047 2.71521877 1.34299403 9.91419680 11.91771506 1.03689998 5.26728669 0.46651999 5.20274363 10.36221028 2.41143582 5.35781236 11.62480475 4.54437273 2.20570093 9.21017663 6.18982393 2.06276856 7.93630123 4.05897283 6.46446248 11.56629998 6.70104737 7.48162852 0.08813527 7.70619810 3.59061552 1.72597039 8.49652866 2.56776229 13.14921476 7.49494754 5.34270648 6.19316952 9.68913846 8.89317349 3.29966148 11.85770790 10.23753507 7.69382940 0.77761728 11.97243471 9.43124655 0.84809915 10.09341530 11.48546706 11.04183817 8.36247931 9.74075861 10.93819700 1.24045424 11.84665867 0.10271156 1.80118514 12.53621718 2.42270059 11.02104150 13.06754988 3.24959680 10.46281489 12.27780126 0.97741003 1.46838324 1.83591870 7.60854871 10.86950738 12.22248340 7.70729597 9.75936755 1.11517016 11.93892474 9.11748518 1.89177835 0.71200131 13.21962188 2.68214568 1.64338533 0.48404021 1.85705873 12.88591421 8.92655677 4.06759882 1.18318190 7.02093968 5.24572367 2.22872383 8.45604942 4.13961191 6.12658918 10.34586217 2.90202533 5.07191800 7.22988091 9.10298107 7.22053188 3.13235685 6.15359519 7.16738106 1.11860648 10.14304593 9.28799386 13.36405126 12.13555349 9.93700357 3.57366774 0.32800199 11.54011610 4.73688819 11.68149865 11.03310819 13.16310543 3.36674185 11.21656875 11.45287244 3.42694339 9.42174766 1.17302422 5.01049116 6.92319104 2.89800925 4.40481210 8.57956041 11.76875432 7.28842643 3.71887586 9.68843228 8.42552615 8.21665883 7.76277177 10.64479312 2.44746466 6.33948007 12.53900751 1.72803882 7.81541933 1.43119087 5.00455783 9.24830745 13.00111556 5.73100395 3.98475092 2.70374332 3.03765492 2.81795096 3.44900483 0.96009191 5.85254941 1.54118916 12.04994788 7.03608524 0.86388336 0.62324113 11.22044782 6.63278602 10.34205590 3.74187313 2.87672431 12.19886084 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 44059 maximum and minimum number of plane-waves per node : 44059 44059 maximum number of plane-waves: 44059 maximum index in each direction: IXMAX= 21 IYMAX= 21 IZMAX= 21 IXMIN= -21 IYMIN= -21 IZMIN= -21 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 90 to avoid them WARNING: aliasing errors must be expected set NGY to 90 to avoid them WARNING: aliasing errors must be expected set NGZ to 90 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 688515. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 25839. kBytes fftplans : 94700. kBytes grid : 213561. kBytes one-center: 605. kBytes wavefun : 323810. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 43 NGY = 43 NGZ = 43 (NGX =140 NGY =140 NGZ =140) gives a total of 79507 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 692.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2580 Maximum index for augmentation-charges 1788 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.132 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.3951644E+04 (-0.2905770E+05) number of electron 692.0000000 magnetization augmentation part 692.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6743.66961514 -Hartree energ DENC = -20316.16750993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2459.95106706 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = 0.07127384 eigenvalues EBANDS = -2517.59974223 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3951.64357506 eV energy without entropy = 3951.57230122 energy(sigma->0) = 3951.61981711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1151 total energy-change (2. order) :-0.5008459E+04 (-0.4825350E+04) number of electron 692.0000000 magnetization augmentation part 692.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6743.66961514 -Hartree energ DENC = -20316.16750993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2459.95106706 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = 0.02997873 eigenvalues EBANDS = -7526.01773916 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1056.81571698 eV energy without entropy = -1056.84569571 energy(sigma->0) = -1056.82570989 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) :-0.4711132E+03 (-0.4663863E+03) number of electron 692.0000000 magnetization augmentation part 692.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6743.66961514 -Hartree energ DENC = -20316.16750993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2459.95106706 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = 0.06372554 eigenvalues EBANDS = -7997.16466056 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1527.92889157 eV energy without entropy = -1527.99261711 energy(sigma->0) = -1527.95013342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1076 total energy-change (2. order) :-0.1192701E+02 (-0.1187918E+02) number of electron 692.0000000 magnetization augmentation part 692.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6743.66961514 -Hartree energ DENC = -20316.16750993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2459.95106706 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = 0.06518579 eigenvalues EBANDS = -8009.09313486 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1539.85590562 eV energy without entropy = -1539.92109141 energy(sigma->0) = -1539.87763422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 1116 total energy-change (2. order) :-0.3899642E+00 (-0.3894312E+00) number of electron 692.0000078 magnetization augmentation part 33.1376068 magnetization Broyden mixing: rms(total) = 0.63026E+01 rms(broyden)= 0.62956E+01 rms(prec ) = 0.72897E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6743.66961514 -Hartree energ DENC = -20316.16750993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2459.95106706 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = 0.06521611 eigenvalues EBANDS = -8009.48312934 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1540.24586978 eV energy without entropy = -1540.31108589 energy(sigma->0) = -1540.26760848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 996 total energy-change (2. order) : 0.9175581E+02 (-0.1754516E+02) number of electron 692.0000077 magnetization augmentation part 29.9457182 magnetization Broyden mixing: rms(total) = 0.34317E+01 rms(broyden)= 0.34301E+01 rms(prec ) = 0.38073E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3912 1.3912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6743.66961514 -Hartree energ DENC = -21270.57335349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2517.32648061 PAW double counting = 36343.52898660 -36478.06110612 entropy T*S EENTRO = 0.05663497 eigenvalues EBANDS = -7006.12908441 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1448.49006422 eV energy without entropy = -1448.54669919 energy(sigma->0) = -1448.50894255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1052 total energy-change (2. order) : 0.1827113E+02 (-0.4962608E+01) number of electron 692.0000074 magnetization augmentation part 30.0435193 magnetization Broyden mixing: rms(total) = 0.15971E+01 rms(broyden)= 0.15967E+01 rms(prec ) = 0.17152E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5428 0.9772 2.1085 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6743.66961514 -Hartree energ DENC = -21811.55326483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2548.12342750 PAW double counting = 50886.66945549 -51024.84054057 entropy T*S EENTRO = 0.05460943 eigenvalues EBANDS = -6474.03399879 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1430.21893414 eV energy without entropy = -1430.27354357 energy(sigma->0) = -1430.23713728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1036 total energy-change (2. order) : 0.1774324E+01 (-0.1053334E+01) number of electron 692.0000072 magnetization augmentation part 29.6921588 magnetization Broyden mixing: rms(total) = 0.58609E+00 rms(broyden)= 0.58579E+00 rms(prec ) = 0.63252E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5599 2.3702 0.9613 1.3484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6743.66961514 -Hartree energ DENC = -22087.15477796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2565.93409418 PAW double counting = 61874.04089580 -62014.47462104 entropy T*S EENTRO = 0.05186481 eigenvalues EBANDS = -6212.20344370 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.44461029 eV energy without entropy = -1428.49647510 energy(sigma->0) = -1428.46189856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1044 total energy-change (2. order) : 0.5081935E-01 (-0.1351957E+00) number of electron 692.0000072 magnetization augmentation part 29.4857134 magnetization Broyden mixing: rms(total) = 0.19900E+00 rms(broyden)= 0.19870E+00 rms(prec ) = 0.23565E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4752 2.3676 1.6872 0.9231 0.9231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6743.66961514 -Hartree energ DENC = -22131.04841505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2569.36832920 PAW double counting = 65687.87704146 -65827.70782759 entropy T*S EENTRO = 0.05612698 eigenvalues EBANDS = -6172.30042356 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.39379094 eV energy without entropy = -1428.44991792 energy(sigma->0) = -1428.41249993 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 988 total energy-change (2. order) : 0.3622937E-02 (-0.3473638E-01) number of electron 692.0000072 magnetization augmentation part 29.5730119 magnetization Broyden mixing: rms(total) = 0.74084E-01 rms(broyden)= 0.73946E-01 rms(prec ) = 0.10171E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3781 2.3133 1.7532 0.8847 0.9696 0.9696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6743.66961514 -Hartree energ DENC = -22126.90515957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2568.98532098 PAW double counting = 66235.86035555 -66375.08293709 entropy T*S EENTRO = 0.05163361 eigenvalues EBANDS = -6176.66075911 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.39016800 eV energy without entropy = -1428.44180161 energy(sigma->0) = -1428.40737921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) :-0.6558093E-02 (-0.8769760E-02) number of electron 692.0000072 magnetization augmentation part 29.6018036 magnetization Broyden mixing: rms(total) = 0.40709E-01 rms(broyden)= 0.40629E-01 rms(prec ) = 0.63916E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3177 2.2673 1.8228 1.2196 0.9074 0.9074 0.7814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6743.66961514 -Hartree energ DENC = -22129.97896833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2569.00061963 PAW double counting = 66242.17414381 -66381.29681804 entropy T*S EENTRO = 0.05268183 eigenvalues EBANDS = -6173.70976262 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.39672609 eV energy without entropy = -1428.44940792 energy(sigma->0) = -1428.41428670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 988 total energy-change (2. order) :-0.1103135E-02 (-0.1269960E-02) number of electron 692.0000072 magnetization augmentation part 29.5891815 magnetization Broyden mixing: rms(total) = 0.23301E-01 rms(broyden)= 0.23281E-01 rms(prec ) = 0.40459E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3796 2.2903 2.2903 1.2563 1.2563 0.9463 0.9463 0.6712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6743.66961514 -Hartree energ DENC = -22136.35836920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2569.26383384 PAW double counting = 66220.03730853 -66359.15154427 entropy T*S EENTRO = 0.05130510 eigenvalues EBANDS = -6167.60174086 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.39782923 eV energy without entropy = -1428.44913433 energy(sigma->0) = -1428.41493093 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 972 total energy-change (2. order) : 0.8096028E-03 (-0.6314612E-03) number of electron 692.0000072 magnetization augmentation part 29.5866869 magnetization Broyden mixing: rms(total) = 0.11150E-01 rms(broyden)= 0.11138E-01 rms(prec ) = 0.20817E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4179 2.5251 2.5251 1.5216 0.9684 0.9684 1.0899 1.0899 0.6543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6743.66961514 -Hartree energ DENC = -22143.38343614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2569.51488334 PAW double counting = 66211.89967996 -66350.95906689 entropy T*S EENTRO = 0.05101145 eigenvalues EBANDS = -6160.88146896 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.39701963 eV energy without entropy = -1428.44803108 energy(sigma->0) = -1428.41402344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1068 total energy-change (2. order) : 0.1638972E-02 (-0.3368243E-03) number of electron 692.0000072 magnetization augmentation part 29.5853918 magnetization Broyden mixing: rms(total) = 0.68359E-02 rms(broyden)= 0.68262E-02 rms(prec ) = 0.10965E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4485 2.9257 2.5522 1.6080 1.2033 1.2033 0.9636 0.9636 0.9651 0.6513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6743.66961514 -Hartree energ DENC = -22147.50254665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2569.66044757 PAW double counting = 66183.76479377 -66322.81852681 entropy T*S EENTRO = 0.05025984 eigenvalues EBANDS = -6156.91118600 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.39538065 eV energy without entropy = -1428.44564049 energy(sigma->0) = -1428.41213393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1036 total energy-change (2. order) : 0.5511833E-03 (-0.1425101E-03) number of electron 692.0000072 magnetization augmentation part 29.5853746 magnetization Broyden mixing: rms(total) = 0.42102E-02 rms(broyden)= 0.42032E-02 rms(prec ) = 0.65163E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4597 3.3872 2.4298 1.7729 1.3516 1.0167 1.0167 1.0464 0.9613 0.9613 0.6533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6743.66961514 -Hartree energ DENC = -22148.56786575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2569.68808863 PAW double counting = 66160.86856554 -66299.92386544 entropy T*S EENTRO = 0.04983489 eigenvalues EBANDS = -6155.87096496 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.39482947 eV energy without entropy = -1428.44466437 energy(sigma->0) = -1428.41144110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1060 total energy-change (2. order) : 0.1891634E-03 (-0.2456274E-04) number of electron 692.0000072 magnetization augmentation part 29.5845861 magnetization Broyden mixing: rms(total) = 0.25526E-02 rms(broyden)= 0.25504E-02 rms(prec ) = 0.42250E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4894 3.7358 2.3583 2.1133 1.4370 1.0948 1.0948 0.9798 0.9798 0.9687 0.9687 0.6531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6743.66961514 -Hartree energ DENC = -22149.12818781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2569.70501601 PAW double counting = 66158.85272993 -66297.90922290 entropy T*S EENTRO = 0.04956344 eigenvalues EBANDS = -6155.32591661 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.39464031 eV energy without entropy = -1428.44420375 energy(sigma->0) = -1428.41116145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) : 0.8754233E-04 (-0.3870194E-05) number of electron 692.0000072 magnetization augmentation part 29.5844843 magnetization Broyden mixing: rms(total) = 0.12987E-02 rms(broyden)= 0.12971E-02 rms(prec ) = 0.25982E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5491 4.0997 2.4909 2.4909 1.5024 1.5024 0.6540 0.9666 0.9666 1.0259 1.0259 0.9322 0.9322 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6743.66961514 -Hartree energ DENC = -22149.17359366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2569.69875483 PAW double counting = 66157.11352372 -66296.17101028 entropy T*S EENTRO = 0.04918091 eigenvalues EBANDS = -6155.27278591 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.39455277 eV energy without entropy = -1428.44373368 energy(sigma->0) = -1428.41094640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 964 total energy-change (2. order) : 0.4215857E-04 (-0.3310842E-05) number of electron 692.0000072 magnetization augmentation part 29.5845638 magnetization Broyden mixing: rms(total) = 0.79125E-03 rms(broyden)= 0.78969E-03 rms(prec ) = 0.16769E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5937 4.5753 2.7994 2.4411 1.7703 1.4187 1.1340 1.1340 0.6543 0.9547 0.9547 0.9751 0.9535 0.9535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6743.66961514 -Hartree energ DENC = -22149.08785710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2569.68805673 PAW double counting = 66157.61327654 -66296.67053818 entropy T*S EENTRO = 0.04878735 eigenvalues EBANDS = -6155.34761358 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.39451061 eV energy without entropy = -1428.44329796 energy(sigma->0) = -1428.41077306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1108 total energy-change (2. order) : 0.1837814E-04 (-0.4916204E-05) number of electron 692.0000072 magnetization augmentation part 29.5848236 magnetization Broyden mixing: rms(total) = 0.62617E-03 rms(broyden)= 0.62445E-03 rms(prec ) = 0.12007E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5677 4.6701 2.9337 2.4635 1.7923 1.4022 1.1704 1.1704 0.6541 0.9679 0.9679 0.9309 0.9309 0.9467 0.9467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6743.66961514 -Hartree energ DENC = -22148.95109974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2569.67911818 PAW double counting = 66158.65170905 -66297.70825779 entropy T*S EENTRO = 0.04840851 eigenvalues EBANDS = -6155.47574806 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.39449223 eV energy without entropy = -1428.44290074 energy(sigma->0) = -1428.41062840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 860 total energy-change (2. order) : 0.6789851E-05 (-0.2753276E-05) number of electron 692.0000072 magnetization augmentation part 29.5848236 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 904.81754328 Ewald energy TEWEN = -6743.66961514 -Hartree energ DENC = -22148.96145739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2569.68014380 PAW double counting = 66160.33677599 -66299.39366983 entropy T*S EENTRO = 0.04819280 eigenvalues EBANDS = -6155.46584843 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.39448544 eV energy without entropy = -1428.44267824 energy(sigma->0) = -1428.41054970 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test 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904.81754 Ewald -3838.85244 87.32604 -2992.40964 -192.47824 2262.87032 1106.67211 Hartree 5986.26421 9654.55204 6508.06564 -318.75430 1154.20904 198.19990 E(xc) -2775.07399 -2776.70217 -2774.49180 1.00381 5.79822 4.86392 Local -10783.21464-18470.70662-12211.26560 538.81941 -3345.41582 -1225.17525 n-local -1264.47779 -1261.93321 -1260.96551 -8.26808 0.02923 -5.25835 augment 136.95810 139.15781 140.66665 -0.37116 2.28984 0.26365 Kinetic 11634.61938 11714.30353 11673.26422 -17.25561 -81.04752 -74.01621 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 1.0403658 -9.1850362 -12.3185101 2.6958363 -1.2666951 5.5497632 in kB 0.6853292 -6.0505393 -8.1146800 1.7758518 -0.8344212 3.6558441 external PRESSURE = -4.4932967 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 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0.074013 0.016062 0.055366 10.09342 11.48547 11.04184 0.004342 -0.004756 -0.002089 8.36248 9.74076 10.93820 -0.079123 -0.014002 -0.068650 1.24045 11.84666 0.10271 0.099418 -0.016283 -0.038982 1.80119 12.53622 2.42270 0.177171 -0.000530 0.033787 11.02104 13.06755 3.24960 -0.093358 0.019260 0.033578 10.46281 12.27780 0.97741 -0.169008 -0.003154 -0.034354 1.46838 1.83592 7.60855 0.102411 0.074813 -0.013558 10.86951 12.22248 7.70730 -0.087788 -0.064866 0.012965 9.75937 1.11517 11.93892 -0.101350 -0.029351 -0.036145 9.11749 1.89178 0.71200 -0.184134 -0.014100 0.029323 13.21962 2.68215 1.64339 0.097915 0.020946 0.045441 0.48404 1.85706 12.88591 0.192583 -0.001349 -0.028312 8.92656 4.06760 1.18318 0.006023 -0.006457 -0.002274 7.02094 5.24572 2.22872 -0.064280 0.045604 -0.025955 8.45605 4.13961 6.12659 -0.009192 0.004222 0.001152 10.34586 2.90203 5.07192 0.073751 -0.044637 0.026270 7.22988 9.10298 7.22053 0.104030 0.062796 -0.013167 3.13236 6.15360 7.16738 -0.122730 -0.061932 0.014411 1.11861 10.14305 9.28799 -0.054985 -0.020132 -0.020563 13.36405 12.13555 9.93700 -0.197753 0.008474 -0.035249 3.57367 0.32800 11.54012 0.048155 0.022567 0.022439 4.73689 11.68150 11.03311 0.169851 -0.023464 0.050183 13.16311 3.36674 11.21657 -0.015624 -0.003460 0.012237 11.45287 3.42694 9.42175 -0.172875 -0.023624 0.023308 1.17302 5.01049 6.92319 0.016260 -0.002494 -0.003532 2.89801 4.40481 8.57956 0.161247 0.026717 -0.017159 11.76875 7.28843 3.71888 0.012001 -0.018333 -0.033972 9.68843 8.42553 8.21666 -0.017512 0.015793 0.035171 7.76277 10.64479 2.44746 -0.006661 0.002483 0.000500 6.33948 12.53901 1.72804 -0.039975 0.004514 -0.048182 7.81542 1.43119 5.00456 0.000307 0.012481 0.002117 9.24831 13.00112 5.73100 0.043066 -0.010106 0.055631 3.98475 2.70374 3.03765 -0.021000 0.018752 0.019620 2.81795 3.44900 0.96009 -0.114066 0.081897 0.009806 5.85255 1.54119 12.04995 0.023991 -0.016232 -0.010208 7.03609 0.86388 0.62324 0.118657 -0.071574 -0.007451 11.22045 6.63279 10.34206 -0.101296 -0.033033 -0.078705 3.74187 2.87672 12.19886 -0.044531 0.018462 -0.024013 ----------------------------------------------------------------------------------- total drift: -0.037899 -0.053264 0.024489 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.3944854394 eV energy without entropy= -1428.4426782354 energy(sigma->0) = -1428.41054970 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 1) --------------------------------------- eigenvalue-minimisations : 908 total energy-change (2. order) : 0.1861682E+00 (-0.2230596E+01) number of electron 692.0000067 magnetization augmentation part 29.4767265 magnetization free energy = -0.142820832404E+04 energy without entropy= -0.142825894739E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 2) --------------------------------------- eigenvalue-minimisations : 1068 total energy-change (2. order) :-0.5839899E-01 (-0.8525581E-01) number of electron 692.0000067 magnetization augmentation part 29.4777833 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9068 0.9068 free energy = -0.142826672302E+04 energy without entropy= -0.142831515212E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 3) --------------------------------------- eigenvalue-minimisations : 1036 total energy-change (2. order) : 0.1026898E-01 (-0.2418599E-02) number of electron 692.0000067 magnetization augmentation part 29.4716092 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3916 1.0927 1.6905 free energy = -0.142825645405E+04 energy without entropy= -0.142830568643E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 4) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) : 0.2806634E-02 (-0.1632638E-02) number of electron 692.0000067 magnetization augmentation part 29.4653866 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3376 2.1237 0.9446 0.9446 free energy = -0.142825364741E+04 energy without entropy= -0.142830213144E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 5) --------------------------------------- eigenvalue-minimisations : 1044 total energy-change (2. order) : 0.2900271E-04 (-0.2993668E-03) number of electron 692.0000067 magnetization augmentation part 29.4714595 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3212 2.3687 1.1167 1.1167 0.6826 free energy = -0.142825361841E+04 energy without entropy= -0.142830276956E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 6) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) : 0.2197437E-04 (-0.6713078E-04) number of electron 692.0000067 magnetization augmentation part 29.4744946 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2252 2.2510 1.1593 1.1593 0.8667 0.6895 free energy = -0.142825359644E+04 energy without entropy= -0.142830236451E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 7) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) : 0.3072627E-04 (-0.1130468E-04) number of electron 692.0000067 magnetization augmentation part 29.4733643 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2951 2.4580 1.3946 1.3946 0.9411 0.9411 0.6408 free energy = -0.142825356571E+04 energy without entropy= -0.142830242472E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 8) --------------------------------------- eigenvalue-minimisations : 860 total energy-change (2. order) : 0.8146577E-05 (-0.3597418E-05) number of electron 692.0000067 magnetization augmentation part 29.4733643 magnetization free energy = -0.142825355756E+04 energy without entropy= -0.142830241834E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.0859 2 -55.1796 3 -55.2004 4 -57.1119 5 -55.0495 6 -55.2518 7 -55.2664 8 -55.1516 9 -57.1884 10 -57.2104 11 -55.2997 12 -54.3825 13 -54.2704 14 -55.8333 15 -54.3202 16 -54.4332 17 -55.6500 18 -54.2137 19 -54.3114 20 -55.3712 21 -54.3741 22 -54.2060 23 -57.3889 24 -55.5214 25 -55.5214 26 -57.4341 27 -55.4156 28 -55.5290 29 -55.4950 30 -55.3313 31 -57.3606 32 -57.4135 33 -55.2927 34 -54.0897 35 -54.0381 36 -55.3961 37 -53.8348 38 -54.1012 39 -55.5360 40 -54.0814 41 -54.2547 42 -55.2134 43 -54.2230 44 -54.0743 45 -57.2849 46 -55.3239 47 -55.4047 48 -57.2579 49 -55.2618 50 -55.4755 51 -55.2550 52 -55.1797 53 -56.8974 54 -57.4937 55 -55.3441 56 -54.1620 57 -54.2463 58 -55.6695 59 -54.1260 60 -54.2308 61 -55.9610 62 -54.3693 63 -54.5450 64 -55.4056 65 -54.6600 66 -54.4999 67 -57.1977 68 -55.3948 69 -55.3953 70 -57.2552 71 -55.2244 72 -55.3424 73 -55.3912 74 -55.3062 75 -57.2862 76 -57.1497 77 -55.2884 78 -54.1365 79 -54.1887 80 -55.7295 81 -54.0929 82 -54.1488 83 -56.4017 84 -55.0169 85 -55.0064 86 -56.0188 87 -55.1571 88 -54.5918 89 -57.8376 90 -55.5680 91 -55.5759 92 -57.6756 93 -55.3772 94 -55.4091 95 -55.3875 96 -55.3659 97 -57.3022 98 -57.2618 99 -55.4170 100 -54.5120 101 -54.4009 102 -55.8271 103 -54.2818 104 -54.4843 105 -55.4198 106 -53.7391 107 -53.7950 108 -53.6040 109 -53.9371 110 -54.0029 111 -70.2202 112 -70.5833 113 -70.9384 114 -70.9061 115 -70.7155 116 -70.6241 117 -70.6570 118 -70.7727 119 -71.2024 120 -70.7783 121 -77.2772 122 -75.7746 123 -75.7586 124 -75.8913 125 -75.9460 126 -76.8564 127 -76.0271 128 -76.0939 129 -76.0272 130 -76.0650 131 -77.3047 132 -76.0336 133 -75.8252 134 -75.3674 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 904.81754 904.81754 904.81754 Ewald -3951.22261 81.24450 -2973.62437 -200.76083 2270.30568 1099.32449 Hartree 5952.02613 9621.24557 6482.81725 -316.83525 1146.16682 199.06225 E(xc) -2772.95888 -2774.30083 -2772.04099 0.98518 5.85679 4.84141 Local -10660.13676-18427.51534-12196.62630 542.50779 -3340.74168 -1220.55352 n-local -1259.86837 -1258.55952 -1257.98050 -7.81846 -0.19673 -5.24995 augment 137.00251 138.94029 140.40778 -0.35094 2.30492 0.27405 Kinetic 11625.78380 11699.13348 11657.05670 -17.79483 -82.95014 -73.50072 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -24.5566390 -14.9943033 -15.1728795 -0.0673493 0.7456618 4.1980097 in kB -16.1764099 -9.8773287 -9.9949638 -0.0443656 0.4911963 2.7653917 external PRESSURE = -12.0162341 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.403385510 13.470739210 13.470739210 0.074608016 0.074234976 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.481E+02 -.116E+02 -.763E+02 0.516E+02 0.126E+02 0.786E+02 -.359E+01 -.115E+01 -.229E+01 -.222E-02 -.202E-05 -.136E-02 -.566E+02 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0.035789 9.25039 13.00063 5.73369 -0.004189 -0.031660 -0.015142 3.98374 2.70465 3.03860 -0.059598 0.042893 0.064170 2.81245 3.45296 0.96056 0.056534 -0.027761 -0.011250 5.85371 1.54041 12.04946 0.070730 -0.048270 -0.087172 7.04181 0.86043 0.62288 -0.046820 0.027845 0.011651 11.21556 6.63119 10.33826 0.010849 -0.007394 0.010267 3.73972 2.87761 12.19770 -0.064759 0.032698 -0.027884 ----------------------------------------------------------------------------------- total drift: -0.024359 -0.032942 0.027514 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.2535575641 eV energy without entropy= -1428.3024183420 energy(sigma->0) = -1428.26984449 d Force =-0.1363502E+00[-0.406E+00, 0.133E+00] d Energy =-0.1409279E+00 0.458E-02 d Force = 0.9967456E+02[ 0.981E+02, 0.101E+03] d Ewald = 0.9966635E+02 0.821E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: 0.140928 1 .order 0.136350 -0.133491 0.406192 (g-gl).g = 0.133E+00 g.g = 0.133E+00 gl.gl = 0.000E+00 g(Force) = 0.133E+00 g(Stress)= 0.000E+00 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.23812 (harmonic = 0.24735) maximal distance =0.00302573 next E = -1428.410317 (d E = -0.01583) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1315037E+00 (-0.1296322E+01) number of electron 692.0000070 magnetization augmentation part 29.5558726 magnetization free energy = -0.142838506940E+04 energy without entropy= -0.142843217734E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 2) --------------------------------------- eigenvalue-minimisations : 1068 total energy-change (2. order) :-0.3253624E-01 (-0.4727606E-01) number of electron 692.0000070 magnetization augmentation part 29.5569916 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9475 0.9475 free energy = -0.142841760564E+04 energy without entropy= -0.142846589307E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 3) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) : 0.5836278E-02 (-0.1414136E-02) number of electron 692.0000070 magnetization augmentation part 29.5594424 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4001 1.0871 1.7131 free energy = -0.142841176937E+04 energy without entropy= -0.142845959573E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 4) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) : 0.1447711E-02 (-0.8426917E-03) number of electron 692.0000070 magnetization augmentation part 29.5628376 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3302 2.1188 0.9360 0.9360 free energy = -0.142841032165E+04 energy without entropy= -0.142845867203E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 5) --------------------------------------- eigenvalue-minimisations : 1052 total energy-change (2. order) : 0.1373702E-04 (-0.1599941E-03) number of electron 692.0000070 magnetization augmentation part 29.5588080 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3208 2.3786 1.1193 1.1193 0.6660 free energy = -0.142841030792E+04 energy without entropy= -0.142845815665E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 6) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) : 0.5506408E-05 (-0.3388146E-04) number of electron 692.0000070 magnetization augmentation part 29.5564969 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2304 2.2727 1.2040 1.2040 0.7888 0.6826 free energy = -0.142841030241E+04 energy without entropy= -0.142845832207E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 7) --------------------------------------- eigenvalue-minimisations : 996 total energy-change (2. order) : 0.1477916E-04 (-0.5988321E-05) number of electron 692.0000070 magnetization augmentation part 29.5572500 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2857 2.4235 1.3956 1.3956 0.9304 0.9304 0.6388 free energy = -0.142841028763E+04 energy without entropy= -0.142845824366E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 8) --------------------------------------- eigenvalue-minimisations : 668 total energy-change (2. order) : 0.2270026E-05 (-0.1776677E-05) number of electron 692.0000070 magnetization augmentation part 29.5572500 magnetization free energy = -0.142841028536E+04 energy without entropy= -0.142845820911E+04 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units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 904.81754 904.81754 904.81754 Ewald -3865.76296 85.81133 -2987.99622 -194.47162 2264.63093 1104.91156 Hartree 5978.08868 9646.60413 6501.99924 -318.30761 1152.28870 198.36116 E(xc) -2774.56069 -2776.12114 -2773.89977 0.99967 5.81243 4.85849 Local -10753.84665-18460.37315-12207.66818 539.69582 -3344.29373 -1224.01352 n-local -1263.39053 -1261.13471 -1260.25204 -8.16117 -0.02525 -5.25269 augment 136.97661 139.10908 140.60598 -0.36320 2.29307 0.26582 Kinetic 11632.44917 11710.64833 11669.33976 -17.37749 -81.49843 -73.89866 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -5.2288282 -10.6385789 -13.0536809 2.0143875 -0.7922734 5.2321659 in kB -3.4444318 -7.0080443 -8.5989655 1.3269551 -0.5219012 3.4466305 external PRESSURE = -6.3504805 kB Pullay stress = 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0.026050 0.021796 -0.012454 2.03588 7.20620 0.46110 0.013533 -0.026228 0.008830 1.13185 6.25299 0.01344 0.017616 0.005641 0.005625 2.88343 7.17269 1.67697 0.024832 0.001456 0.030272 3.00018 9.31803 0.74417 0.039720 0.026629 0.021566 3.64135 9.06577 3.10941 0.019054 0.017844 0.022258 4.57091 10.09193 3.25181 0.018079 0.003868 -0.028388 4.65450 10.80296 4.44848 0.031447 0.048054 0.016974 3.80425 10.46857 5.49843 -0.010999 -0.009754 -0.015495 2.87981 9.42710 5.36395 -0.018662 0.003858 0.039012 2.79874 8.72764 4.17550 -0.031001 -0.041394 -0.016150 4.44129 12.26968 7.01628 0.037896 -0.009585 -0.011632 5.82659 12.37243 7.04732 -0.010707 -0.014604 -0.016926 6.40339 0.03102 7.61977 0.128725 0.017611 0.010318 5.59900 1.03921 8.14641 -0.040083 0.010692 -0.008768 4.20918 0.94352 8.07067 0.012183 0.030361 0.011287 3.63963 13.29270 7.50218 -0.126438 -0.018852 -0.010376 7.14570 2.06277 9.84186 0.078558 -0.075907 0.051757 7.26297 3.43069 10.41433 0.012293 0.009923 0.019863 6.30583 4.24543 9.80541 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11.49677 12.34838 1.29523 -0.099462 -0.007214 -0.045831 12.49464 12.31854 5.29076 -0.066321 -0.085718 -0.020721 12.54710 13.03176 6.57055 0.003473 0.004153 0.006963 0.19311 0.48335 6.50531 -0.002985 -0.009361 -0.038868 0.67083 0.53516 5.08113 0.147075 0.128647 -0.071052 0.60945 1.17336 7.63892 0.073842 0.050989 -0.008600 13.25040 0.96771 8.78946 0.012622 0.006541 -0.014002 12.09095 0.20141 8.76480 0.015692 0.023500 0.026783 11.72775 12.89059 7.67673 -0.060033 -0.047916 -0.005695 11.40306 0.30789 10.05982 -0.275805 -0.112007 0.068086 0.04702 1.49393 10.20289 0.025980 0.049180 -0.017685 11.86588 1.47394 12.21703 -0.032676 -0.004841 0.006950 10.52025 1.48713 12.61688 -0.026202 -0.019951 -0.041991 10.15925 1.93058 0.41459 -0.108701 0.004524 0.041270 11.12562 2.39560 1.30346 0.041222 -0.002958 -0.018637 12.46675 2.36323 0.92642 0.018105 0.017223 0.031388 12.83539 1.89449 13.14219 0.111316 -0.007802 -0.045968 9.73958 3.38465 3.06436 0.021980 -0.017429 -0.031083 8.79634 4.02922 2.26024 -0.018386 0.003448 0.024867 7.73354 4.71113 2.85399 -0.032489 0.023927 -0.035214 7.60510 4.75299 4.23894 -0.013533 0.015827 0.025489 8.54476 4.09191 5.03990 -0.002533 -0.000708 -0.021263 9.60145 3.40621 4.45868 0.009509 -0.011532 0.039032 5.38279 5.37905 5.40657 -0.136050 -0.131964 -0.019592 5.10873 6.51815 6.35404 -0.020917 0.003301 0.022970 6.21453 7.37326 6.34469 0.003104 -0.039776 -0.026131 7.15027 6.88334 5.31577 0.221924 0.116070 -0.094906 6.36120 8.45146 7.21127 0.081019 0.040728 -0.014328 5.29753 8.66041 8.07254 0.039682 -0.022479 -0.016611 4.14743 7.87397 8.03284 0.000765 0.039283 0.025224 4.02182 6.77227 7.18616 -0.082983 -0.040542 0.008757 3.15302 8.50030 8.94214 -0.318142 -0.092623 0.069966 5.09995 9.75774 9.04699 0.181811 0.124128 0.043511 3.04917 10.78967 10.01743 -0.045366 -0.008179 -0.002439 1.68859 10.94424 9.74519 0.008753 -0.011441 -0.008736 1.02456 12.11323 10.09706 -0.121631 0.017472 -0.025721 1.72301 13.19372 10.63697 0.043154 0.017647 0.016500 3.04966 12.99637 11.02512 -0.007530 0.002845 0.003927 3.70231 11.79958 10.74115 0.111998 -0.022765 0.027631 1.48407 3.64637 10.05504 0.108389 -0.002793 0.106603 0.09125 3.06755 10.20730 -0.008740 -0.006627 -0.000757 12.50482 3.59428 9.21865 -0.088803 -0.031062 0.026256 12.90021 4.30719 8.14077 -0.007647 -0.008182 -0.048876 0.90083 4.53280 7.86287 0.035565 -0.020418 0.006693 1.85116 4.18825 8.75870 0.059742 0.009970 -0.013491 11.02203 5.87207 7.92854 -0.069373 0.007558 0.055848 10.81622 6.99731 7.01383 -0.015867 0.028210 0.005479 11.45869 6.71171 5.80128 0.002226 -0.006742 0.012371 12.24204 5.46812 5.99026 0.094244 -0.075614 -0.101256 11.33568 7.53685 4.68698 0.022309 -0.012886 -0.018317 10.58093 8.68383 4.90178 0.019738 -0.016691 0.001103 10.06065 9.01607 6.15390 0.009474 0.013453 -0.012407 10.13718 8.18089 7.25508 -0.015341 0.012228 0.020449 9.28857 10.26426 6.02859 -0.030462 0.037776 0.050673 10.05050 9.66710 3.92311 0.005535 -0.007643 -0.021991 8.57380 11.69606 4.14675 -0.002755 -0.013945 -0.006905 7.78294 11.58276 3.00043 0.001915 0.015989 0.008452 6.99155 12.65440 2.59016 -0.012867 -0.010625 -0.028510 6.99465 0.36899 3.33781 0.010835 0.023268 0.017826 7.83045 0.49579 4.45086 0.009663 -0.017957 0.002710 8.62093 12.90556 4.84973 0.021610 0.011062 0.036825 5.55573 1.72898 1.94369 -0.036870 0.020600 0.010429 4.37047 2.45800 2.04899 0.002844 -0.000245 0.000133 3.73373 2.86840 0.88315 -0.081916 0.051628 0.005049 4.25594 2.55087 13.09845 0.016315 -0.011629 -0.016242 5.43719 1.81732 13.01744 -0.018033 0.009194 -0.002978 6.10436 1.41451 0.70047 0.074481 -0.047889 -0.009495 12.00058 6.88447 10.95103 -0.057102 -0.018712 -0.025564 3.38141 8.49100 1.83648 0.024574 0.003021 0.024615 6.15583 2.14911 8.83289 0.040625 0.029322 -0.000981 8.36046 7.44220 12.36175 -0.022492 -0.038828 -0.010878 13.32207 13.01541 4.39463 0.016885 0.003633 0.030910 12.22158 1.05371 10.90312 0.017363 0.012291 -0.035494 6.68648 5.63218 4.89637 -0.024845 0.048163 -0.000707 3.74890 9.66678 9.48166 0.022996 -0.040358 0.001669 11.98602 5.03677 7.33532 -0.056100 -0.013055 -0.032047 9.26389 10.57794 4.66658 -0.002930 -0.003663 0.029373 3.76431 11.09526 6.71820 -0.056195 -0.015668 0.016941 12.11429 4.86935 12.11303 -0.012009 -0.001844 -0.014733 12.46800 8.98698 10.07266 -0.011526 -0.009259 -0.004466 3.08369 6.24035 2.44051 0.001938 0.009832 0.012456 3.30657 10.49179 0.60505 0.004674 -0.008264 0.007640 12.19477 11.47614 12.64042 0.047208 0.034632 -0.005500 7.72691 1.04636 10.18242 -0.006693 0.024387 0.021151 4.77089 3.82593 7.97439 0.034759 -0.015653 0.013663 9.71364 5.74310 13.28212 -0.035531 0.030041 -0.017461 6.45100 8.42111 11.40089 -0.000293 -0.047546 -0.019041 10.88244 2.76879 2.61540 0.058324 -0.046191 0.012680 11.88715 11.28365 5.04950 0.004066 -0.003697 0.013532 1.49734 1.27443 4.57620 -0.021448 -0.023199 0.029686 10.29406 13.31181 10.31216 0.044760 0.013482 -0.011814 2.24442 3.72019 11.02848 0.014454 0.015025 -0.058026 1.22844 1.01187 10.84093 0.049139 0.014962 0.009829 4.68529 4.42730 5.11813 -0.000742 0.051351 0.030509 8.14411 7.44440 4.87202 -0.045511 -0.032385 0.001599 2.01318 8.09803 9.15439 0.049214 0.027355 0.003481 5.91179 10.59961 9.38899 -0.011060 -0.054222 -0.048663 6.16993 1.44117 3.14691 0.006891 0.009701 -0.007300 10.47022 5.66547 9.00867 -0.015519 0.014350 -0.013780 12.99256 4.90455 5.21186 -0.029165 0.007401 0.033773 8.73473 10.88301 6.93444 0.001019 0.011061 -0.007811 10.19113 9.68581 2.71494 0.008874 -0.007673 0.010839 1.34301 9.91417 11.91777 0.003435 0.030584 -0.008560 1.03685 5.26715 0.46658 -0.006555 -0.032158 0.014018 5.20325 10.36251 2.41098 0.039742 0.026531 -0.029063 5.35849 11.62541 4.54431 0.046448 0.038275 -0.008795 2.20505 9.20988 6.19038 -0.045278 -0.023489 0.032016 2.06195 7.93560 4.05903 -0.052009 -0.040398 0.009694 6.46518 11.56599 6.70095 0.076182 -0.032009 -0.011604 7.48380 0.08821 7.70642 0.123495 0.002794 0.014702 3.58989 1.72631 8.49675 -0.073433 0.034262 0.020522 2.56558 13.14904 7.49500 -0.119463 -0.006539 0.004661 5.34201 6.19368 9.68861 -0.046379 0.027431 -0.038533 8.89394 3.29920 11.85829 0.049143 -0.021805 0.041723 10.23752 7.69390 0.77759 0.000473 -0.019196 0.019575 11.97328 9.43143 0.84874 0.058184 0.019965 0.036662 10.09347 11.48541 11.04181 0.002595 0.021028 -0.023571 8.36157 9.74060 10.93741 -0.061327 -0.020116 -0.049595 1.24160 11.84647 0.10226 0.092938 -0.010628 -0.026145 1.80322 12.53621 2.42309 0.123217 -0.002081 0.015423 11.01997 13.06777 3.24998 -0.089885 0.016369 0.023865 10.46087 12.27777 0.97702 -0.112122 0.001758 -0.015430 1.46956 1.83678 7.60839 0.069036 0.048020 -0.016381 10.86850 12.22174 7.70744 -0.063380 -0.043441 0.014648 9.75820 1.11483 11.93851 -0.093069 -0.026465 -0.025337 9.11537 1.89162 0.71234 -0.124543 -0.012965 0.010986 13.22075 2.68239 1.64391 0.092816 0.014879 0.032361 0.48625 1.85704 12.88559 0.122601 0.001846 -0.011046 8.92663 4.06752 1.18316 0.007997 -0.003363 -0.029775 7.02020 5.24625 2.22843 -0.054778 0.038758 -0.012771 8.45594 4.13966 6.12660 -0.011861 0.005749 0.030634 10.34671 2.90151 5.07222 0.057488 -0.033568 0.009196 7.23108 9.10370 7.22038 0.078765 0.038922 -0.018313 3.13095 6.15288 7.16755 -0.090041 -0.033554 0.018243 1.11797 10.14281 9.28776 -0.066064 -0.030437 -0.024632 13.36178 12.13565 9.93660 -0.118791 0.006111 -0.022752 3.57422 0.32826 11.54037 0.058071 0.026759 0.029787 4.73884 11.68123 11.03368 0.105225 -0.018191 0.030630 13.16293 3.36670 11.21671 -0.014632 -0.001244 0.009086 11.45089 3.42667 9.42202 -0.098509 -0.011867 0.009990 1.17321 5.01046 6.92315 0.027194 0.014432 -0.038627 2.89986 4.40512 8.57936 0.113553 0.013546 -0.000182 11.76889 7.28822 3.71849 0.008517 -0.017880 -0.021587 9.68823 8.42571 8.21706 -0.013919 0.016678 0.023242 7.76270 10.64482 2.44747 -0.007014 -0.015455 -0.010502 6.33902 12.53906 1.72749 -0.027789 0.009858 -0.029974 7.81542 1.43133 5.00458 0.001016 0.022843 0.010011 9.24880 13.00100 5.73164 0.031795 -0.015293 0.038642 3.98451 2.70396 3.03788 -0.030354 0.024502 0.030059 2.81664 3.44995 0.96020 -0.072949 0.055320 0.004691 5.85283 1.54100 12.04983 0.035165 -0.023888 -0.028404 7.03745 0.86306 0.62316 0.078902 -0.047703 -0.002949 11.21928 6.63241 10.34115 -0.074198 -0.026676 -0.057105 3.74136 2.87694 12.19858 -0.049521 0.021954 -0.025067 ----------------------------------------------------------------------------------- total drift: -0.023505 -0.045073 0.033500 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4102853621 eV energy without entropy= -1428.4582091066 energy(sigma->0) = -1428.42625994 d Force = 0.1546640E+00[-0.142E-03, 0.309E+00] d Energy = 0.1567278E+00-0.206E-02 d Force =-0.7565805E+02[-0.765E+02,-0.748E+02] d Ewald =-0.7565444E+02-0.360E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1193653E-01 (-0.5011144E+00) number of electron 692.0000071 magnetization augmentation part 29.5297167 magnetization free energy = -0.142842222417E+04 energy without entropy= -0.142847149552E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 2) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) :-0.8364997E-02 (-0.1342515E-01) number of electron 692.0000071 magnetization augmentation part 29.5414009 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8031 0.8031 free energy = -0.142843058916E+04 energy without entropy= -0.142847910006E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 3) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) : 0.2033113E-02 (-0.6018790E-03) number of electron 692.0000071 magnetization augmentation part 29.5300700 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2475 0.8985 1.5965 free energy = -0.142842855605E+04 energy without entropy= -0.142847755155E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 4) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) : 0.3034683E-03 (-0.5134301E-03) number of electron 692.0000071 magnetization augmentation part 29.5294683 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3073 2.1532 0.8844 0.8844 free energy = -0.142842825258E+04 energy without entropy= -0.142847745713E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 5) --------------------------------------- eigenvalue-minimisations : 1124 total energy-change (2. order) : 0.4888691E-04 (-0.5307646E-04) number of electron 692.0000071 magnetization augmentation part 29.5313481 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2859 2.3644 0.9848 0.9848 0.8094 free energy = -0.142842820369E+04 energy without entropy= -0.142847768147E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 6) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) : 0.8980343E-05 (-0.1802079E-04) number of electron 692.0000071 magnetization augmentation part 29.5319718 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2539 2.3679 0.9854 0.9854 0.8519 1.0788 free energy = -0.142842819471E+04 energy without entropy= -0.142847763936E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 7) --------------------------------------- eigenvalue-minimisations : 820 total energy-change (2. order) : 0.6950628E-05 (-0.3191854E-05) number of electron 692.0000071 magnetization augmentation part 29.5319718 magnetization free energy = -0.142842818776E+04 energy without entropy= -0.142847779889E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.0958 2 -55.1819 3 -55.2022 4 -57.1190 5 -55.0453 6 -55.2506 7 -55.2665 8 -55.1516 9 -57.1923 10 -57.2147 11 -55.3036 12 -54.3865 13 -54.2720 14 -55.8230 15 -54.3240 16 -54.4393 17 -55.6342 18 -54.2123 19 -54.3120 20 -55.3554 21 -54.3677 22 -54.2028 23 -57.3815 24 -55.4885 25 -55.4858 26 -57.4317 27 -55.3858 28 -55.4929 29 -55.4581 30 -55.3043 31 -57.3641 32 -57.4082 33 -55.2745 34 -54.0805 35 -54.0357 36 -55.3898 37 -53.8380 38 -54.0994 39 -55.5280 40 -54.0862 41 -54.2570 42 -55.2043 43 -54.2202 44 -54.0801 45 -57.2689 46 -55.2931 47 -55.3710 48 -57.2616 49 -55.2381 50 -55.4424 51 -55.2137 52 -55.1567 53 -56.9137 54 -57.4515 55 -55.3269 56 -54.1628 57 -54.2495 58 -55.6556 59 -54.1276 60 -54.2248 61 -55.9424 62 -54.3511 63 -54.5226 64 -55.3623 65 -54.6322 66 -54.4776 67 -57.1804 68 -55.3464 69 -55.3483 70 -57.2466 71 -55.1869 72 -55.2919 73 -55.3381 74 -55.2675 75 -57.2864 76 -57.1332 77 -55.2442 78 -54.1112 79 -54.1679 80 -55.6952 81 -54.0736 82 -54.1290 83 -56.4113 84 -54.9828 85 -54.9841 86 -55.9937 87 -55.1427 88 -54.5761 89 -57.8318 90 -55.5578 91 -55.5623 92 -57.6819 93 -55.3688 94 -55.3986 95 -55.3786 96 -55.3591 97 -57.3069 98 -57.2563 99 -55.4045 100 -54.5024 101 -54.3919 102 -55.8202 103 -54.2718 104 -54.4781 105 -55.4184 106 -53.7428 107 -53.8053 108 -53.6064 109 -53.9380 110 -54.0036 111 -70.2157 112 -70.5763 113 -70.8582 114 -70.8200 115 -70.6378 116 -70.5265 117 -70.5440 118 -70.6327 119 -71.1470 120 -70.7586 121 -77.2358 122 -75.7976 123 -75.7705 124 -75.9001 125 -75.9609 126 -76.8346 127 -76.0641 128 -76.1707 129 -76.1233 130 -76.1240 131 -77.2804 132 -76.0589 133 -75.9123 134 -75.5151 135 -75.7187 136 -77.1568 137 -75.8281 138 -76.0014 139 -75.9945 140 -75.8588 141 -77.1060 142 -76.6612 143 -76.4181 144 -76.0269 145 -75.9549 146 -37.9247 147 -38.0720 148 -37.5769 149 -37.5892 150 -37.7072 151 -37.7168 152 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6.99062 12.65516 2.58906 0.011934 -0.057126 -0.021143 6.99485 0.36944 3.33766 0.023080 0.019422 0.037473 7.83111 0.49574 4.45176 0.008413 -0.025705 -0.008503 8.62238 12.90475 4.85133 -0.004310 0.067926 0.033210 5.55595 1.72865 1.94402 -0.091502 0.060887 -0.066647 4.36825 2.45947 2.04922 0.072690 -0.047570 -0.013571 3.73029 2.87056 0.88313 -0.062236 0.041900 -0.005346 4.25443 2.55174 13.09808 0.075812 -0.050226 -0.023347 5.43859 1.81632 13.01670 -0.086556 0.052579 0.038035 6.10758 1.41237 0.70030 0.023622 -0.014606 -0.009778 11.99726 6.88316 10.94975 -0.031834 0.010578 -0.029252 3.38305 8.49133 1.83858 0.008458 -0.007533 -0.053753 6.15809 2.15041 8.83254 -0.026862 0.006961 -0.041045 8.35965 7.44005 12.36149 0.005641 0.055645 0.021019 13.32297 13.01540 4.39566 0.018316 -0.000986 -0.019319 12.22273 1.05482 10.90148 -0.174461 -0.072708 0.010138 6.68560 5.63498 4.89609 -0.007379 -0.033885 -0.047142 3.74942 9.66491 9.48240 -0.019051 -0.013069 0.020198 11.98270 5.03613 7.33296 0.010388 -0.069636 0.035909 9.26332 10.57819 4.66844 0.019437 -0.036979 -0.032229 3.76093 11.09403 6.71894 0.008363 0.029845 0.003078 12.11305 4.86818 12.11236 -0.012321 -0.018501 -0.004935 12.46715 8.98687 10.07192 -0.009091 -0.009714 -0.001937 3.08385 6.24066 2.44149 0.011354 -0.014887 0.039099 3.30704 10.49214 0.60539 0.026087 0.027458 0.017921 12.19809 11.47881 12.64031 -0.038348 -0.049945 -0.045513 7.72787 1.04555 10.18446 0.058597 -0.096202 0.054944 4.76924 3.82665 7.97174 -0.068943 0.018849 -0.084971 9.71644 5.74305 13.28494 0.127233 -0.025599 0.102464 6.44832 8.42188 11.39891 -0.066997 0.068496 -0.029316 10.88693 2.76544 2.61540 -0.080616 0.040210 0.076166 11.88614 11.28133 5.04986 -0.032965 -0.067178 -0.017894 1.49977 1.27638 4.57574 0.129193 0.109962 -0.072982 10.28874 13.30916 10.31324 -0.081968 -0.029393 0.040424 2.24835 3.72140 11.02877 0.020668 0.009289 -0.010939 1.23237 1.01223 10.84183 -0.065682 0.116916 -0.026955 4.68229 4.42652 5.11889 -0.120973 -0.145905 -0.039918 8.14736 7.44582 4.86950 0.156532 0.069064 -0.090539 2.00747 8.09661 9.15631 -0.178202 -0.042082 0.046661 5.91507 10.60038 9.38772 0.163589 0.140433 0.041298 6.17000 1.44215 3.14636 0.024965 -0.003910 0.035023 10.46832 5.66601 9.00983 -0.029934 0.003795 0.004743 12.99363 4.90282 5.21092 0.074965 -0.064518 -0.065005 8.73391 10.88471 6.93530 -0.007303 0.014892 0.024603 10.19180 9.68533 2.71490 0.000682 0.002500 -0.013702 1.34318 9.91538 11.91750 0.007391 0.036932 -0.011295 1.03649 5.26561 0.46725 -0.002326 -0.018804 0.010717 5.20574 10.36411 2.40903 0.011672 0.012084 0.005967 5.36153 11.62799 4.54383 0.017761 0.012433 -0.004464 2.20211 9.20841 6.19262 -0.004019 -0.003555 -0.009678 2.05845 7.93276 4.05952 -0.002625 0.007057 0.008948 6.46950 11.56416 6.70031 0.031516 0.011181 0.004466 7.49252 0.08845 7.70740 0.008161 0.001536 0.006997 3.58566 1.72827 8.49796 -0.030175 -0.004035 0.001761 2.55701 13.14847 7.49527 0.001329 0.000315 0.005050 5.33894 6.19567 9.68613 -0.022224 -0.001420 -0.027473 8.89724 3.29754 11.86099 0.009978 0.014327 0.020259 10.23752 7.69324 0.77834 0.002604 -0.002595 0.010682 11.97710 9.43256 0.85131 0.015133 0.020651 -0.006512 10.09366 11.48618 11.04081 0.000306 -0.015682 0.001361 8.35753 9.73950 10.93405 -0.005327 -0.024195 -0.000565 1.24732 11.84572 0.10044 0.029666 0.008237 0.017813 1.81169 12.53612 2.42437 0.008774 -0.004200 -0.007844 11.01448 13.06881 3.25161 -0.032845 0.003240 -0.004537 10.45301 12.27778 0.97572 0.001237 0.006197 0.008529 1.47437 1.84019 7.60746 0.012497 0.003439 -0.018205 10.86420 12.21870 7.70830 -0.015337 -0.005673 0.011905 9.75243 1.11318 11.93677 -0.029058 0.002369 0.022990 9.10671 1.89081 0.71336 0.001216 -0.004748 -0.010975 13.22644 2.68340 1.64611 0.018775 -0.011953 -0.023813 0.49500 1.85709 12.88459 -0.012438 0.000906 0.006075 8.92707 4.06726 1.18189 -0.001587 -0.002623 0.000170 7.01671 5.24872 2.22740 -0.024822 0.016618 0.011311 8.45528 4.13998 6.12788 -0.012228 0.006185 0.014721 10.35049 2.89927 5.07311 -0.002376 0.005039 -0.027912 7.23631 9.10651 7.21938 0.032297 -0.003835 -0.026073 3.12488 6.15031 7.16857 -0.027818 0.018246 0.023271 1.11421 10.14118 9.28635 -0.029507 0.012661 -0.000285 13.35309 12.13607 9.93498 0.022143 0.005725 0.002403 3.57753 0.32979 11.54203 0.022335 -0.016351 0.000547 4.74644 11.68003 11.03591 -0.004994 -0.011469 -0.001183 13.16202 3.36658 11.21732 -0.005959 -0.005955 -0.009516 11.44351 3.42573 9.42288 0.037263 0.005741 -0.008988 1.17464 5.01100 6.92150 0.035421 0.011527 -0.037243 2.90763 4.40619 8.57902 -0.041145 -0.016463 0.028329 11.76947 7.28713 3.71694 0.004625 -0.017050 -0.000906 9.68732 8.42670 8.21870 -0.007203 0.016605 -0.002154 7.76228 10.64424 2.44705 -0.004721 -0.006490 -0.002717 6.33711 12.53955 1.72533 0.003283 0.015647 0.011848 7.81547 1.43251 5.00503 0.003683 -0.003864 -0.000880 9.25094 13.00018 5.73430 0.005609 -0.017992 0.001894 3.98286 2.70532 3.03949 -0.015584 0.014991 -0.001307 2.81145 3.45380 0.96059 -0.002534 0.010053 -0.005451 5.85473 1.53971 12.04847 0.014604 -0.012028 -0.006527 7.04298 0.85972 0.62289 -0.002639 -0.000118 0.006069 11.21429 6.63068 10.33729 0.015556 -0.000726 0.015090 3.73847 2.87819 12.19709 -0.010065 -0.001789 0.019720 ----------------------------------------------------------------------------------- total drift: -0.018954 -0.046685 0.021218 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4281877636 eV energy without entropy= -1428.4777988949 energy(sigma->0) = -1428.44472481 d Force = 0.1807062E-01[-0.178E-01, 0.539E-01] d Energy = 0.1790240E-01 0.168E-03 d Force = 0.5973454E+02[ 0.595E+02, 0.600E+02] d Ewald = 0.5973447E+02 0.628E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.017902 1 .order -0.018071 -0.053895 0.017754 (g-gl).g = 0.633E-01 g.g = 0.635E-01 gl.gl = 0.133E+00 g(Force) = 0.635E-01 g(Stress)= 0.000E+00 ortho = 0.186E-03 gamma = 0.47425 trial = 0.84762 opt step = 0.63535 (harmonic = 0.63759) maximal distance =0.00655731 next E = -1428.430413 (d E = -0.02013) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 1) --------------------------------------- eigenvalue-minimisations : 900 total energy-change (2. order) :-0.1811380E-02 (-0.3136417E-01) number of electron 692.0000071 magnetization augmentation part 29.5387748 magnetization free energy = -0.142843000609E+04 energy without entropy= -0.142847933982E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 2) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) :-0.5460902E-03 (-0.8340113E-03) number of electron 692.0000071 magnetization augmentation part 29.5359411 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8008 0.8008 free energy = -0.142843055218E+04 energy without entropy= -0.142848012513E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 3) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) : 0.1227077E-03 (-0.3657025E-04) number of electron 692.0000071 magnetization augmentation part 29.5387289 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2561 0.8886 1.6236 free energy = -0.142843042948E+04 energy without entropy= -0.142847991375E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 4) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) : 0.1379402E-04 (-0.3268202E-04) number of electron 692.0000071 magnetization augmentation part 29.5389154 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3021 2.1456 0.8804 0.8804 free energy = -0.142843041568E+04 energy without entropy= -0.142847992755E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 5) --------------------------------------- eigenvalue-minimisations : 748 total energy-change (2. order) : 0.1713452E-05 (-0.3121315E-05) number of electron 692.0000071 magnetization augmentation part 29.5389154 magnetization free energy = -0.142843041397E+04 energy without entropy= -0.142847989916E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.0961 2 -55.1812 3 -55.2016 4 -57.1189 5 -55.0451 6 -55.2503 7 -55.2661 8 -55.1510 9 -57.1920 10 -57.2141 11 -55.3017 12 -54.3842 13 -54.2694 14 -55.8208 15 -54.3216 16 -54.4370 17 -55.6312 18 -54.2084 19 -54.3086 20 -55.3541 21 -54.3646 22 -54.1990 23 -57.3809 24 -55.4888 25 -55.4865 26 -57.4306 27 -55.3866 28 -55.4936 29 -55.4591 30 -55.3051 31 -57.3632 32 -57.4067 33 -55.2763 34 -54.0804 35 -54.0343 36 -55.3906 37 -53.8367 38 -54.0987 39 -55.5274 40 -54.0859 41 -54.2562 42 -55.2060 43 -54.2194 44 -54.0789 45 -57.2701 46 -55.2931 47 -55.3713 48 -57.2609 49 -55.2375 50 -55.4418 51 -55.2135 52 -55.1567 53 -56.9095 54 -57.4524 55 -55.3264 56 -54.1600 57 -54.2465 58 -55.6539 59 -54.1262 60 -54.2233 61 -55.9420 62 -54.3483 63 -54.5215 64 -55.3631 65 -54.6313 66 -54.4749 67 -57.1786 68 -55.3464 69 -55.3489 70 -57.2458 71 -55.1870 72 -55.2918 73 -55.3385 74 -55.2676 75 -57.2847 76 -57.1307 77 -55.2475 78 -54.1117 79 -54.1674 80 -55.6959 81 -54.0745 82 -54.1291 83 -56.4078 84 -54.9819 85 -54.9825 86 -55.9936 87 -55.1395 88 -54.5732 89 -57.8311 90 -55.5584 91 -55.5632 92 -57.6813 93 -55.3699 94 -55.3991 95 -55.3796 96 -55.3597 97 -57.3078 98 -57.2563 99 -55.4057 100 -54.5032 101 -54.3922 102 -55.8209 103 -54.2723 104 -54.4789 105 -55.4175 106 -53.7422 107 -53.8043 108 -53.6055 109 -53.9374 110 -54.0024 111 -70.2192 112 -70.5752 113 -70.8651 114 -70.8280 115 -70.6458 116 -70.5304 117 -70.5531 118 -70.6438 119 -71.1514 120 -70.7609 121 -77.2331 122 -75.7976 123 -75.7697 124 -75.8993 125 -75.9591 126 -76.8361 127 -76.0590 128 -76.1635 129 -76.1160 130 -76.1173 131 -77.2800 132 -76.0562 133 -75.9047 134 -75.5020 135 -75.7140 136 -77.1583 137 -75.8186 138 -75.9933 139 -75.9838 140 -75.8480 141 -77.1063 142 -76.6580 143 -76.4127 144 -76.0266 145 -75.9529 146 -37.9247 147 -38.0726 148 -37.5780 149 -37.5902 150 -37.7089 151 -37.7189 152 -37.4437 153 -37.4646 154 -37.7212 155 -37.6071 156 -38.3737 157 -38.1736 158 -37.2569 159 -37.3774 160 -36.9213 161 -37.2403 162 -37.2880 163 -37.3718 164 -37.5407 165 -37.3951 166 -38.2463 167 -38.0800 168 -37.2111 169 -37.6724 170 -37.3660 171 -37.3827 172 -37.5928 173 -37.6916 174 -38.0122 175 -37.8319 176 -38.1449 177 -38.2322 178 -37.2273 179 -37.6230 180 -37.3238 181 -37.1468 182 -37.8316 183 -38.0619 184 -38.1710 185 -37.6928 186 -38.2948 187 -38.3295 188 -37.6710 189 -37.7068 190 -37.5659 191 -37.7795 192 -36.8486 193 -36.9995 194 -37.3078 195 -37.5374 196 -39.8011 197 -36.7743 E-fermi : -0.3449 XC(G=0): -7.3915 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9605 2.00000 2 -22.6676 2.00000 3 -22.6424 2.00000 4 -22.6211 2.00000 5 -22.6028 2.00000 6 -22.5579 2.00000 7 -22.5534 2.00000 8 -22.5063 2.00000 9 -22.4373 2.00000 10 -22.4139 2.00000 11 -22.3849 2.00000 12 -22.3588 2.00000 13 -22.3303 2.00000 14 -22.2832 2.00000 15 -22.1802 2.00000 16 -22.0816 2.00000 17 -22.0636 2.00000 18 -21.9442 2.00000 19 -21.9074 2.00000 20 -21.8673 2.00000 21 -21.8538 2.00000 22 -21.8474 2.00000 23 -21.7740 2.00000 24 -21.6946 2.00000 25 -21.4507 2.00000 26 -20.2540 2.00000 27 -19.9207 2.00000 28 -19.8609 2.00000 29 -19.8486 2.00000 30 -19.7484 2.00000 31 -19.7077 2.00000 32 -19.7025 2.00000 33 -19.6750 2.00000 34 -19.6209 2.00000 35 -19.3413 2.00000 36 -18.1338 2.00000 37 -18.0638 2.00000 38 -17.9318 2.00000 39 -17.8979 2.00000 40 -17.7163 2.00000 41 -17.2529 2.00000 42 -17.0953 2.00000 43 -17.0743 2.00000 44 -16.9424 2.00000 45 -16.8617 2.00000 46 -16.8037 2.00000 47 -16.7173 2.00000 48 -16.6468 2.00000 49 -16.5503 2.00000 50 -16.3628 2.00000 51 -15.9874 2.00000 52 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102 -11.0310 2.00000 103 -11.0053 2.00000 104 -10.9567 2.00000 105 -10.9332 2.00000 106 -10.8607 2.00000 107 -10.7940 2.00000 108 -10.6502 2.00000 109 -10.6091 2.00000 110 -10.5287 2.00000 111 -10.5088 2.00000 112 -10.4840 2.00000 113 -10.3767 2.00000 114 -10.3317 2.00000 115 -10.2895 2.00000 116 -10.2297 2.00000 117 -10.2225 2.00000 118 -10.1615 2.00000 119 -10.1420 2.00000 120 -10.0631 2.00000 121 -10.0134 2.00000 122 -9.9643 2.00000 123 -9.8776 2.00000 124 -9.7576 2.00000 125 -9.6662 2.00000 126 -9.5280 2.00000 127 -9.4272 2.00000 128 -9.3766 2.00000 129 -9.2834 2.00000 130 -9.1756 2.00000 131 -9.1295 2.00000 132 -9.0751 2.00000 133 -9.0529 2.00000 134 -8.9995 2.00000 135 -8.9105 2.00000 136 -8.8208 2.00000 137 -8.7799 2.00000 138 -8.7604 2.00000 139 -8.7450 2.00000 140 -8.6641 2.00000 141 -8.6520 2.00000 142 -8.4234 2.00000 143 -8.3553 2.00000 144 -8.3089 2.00000 145 -8.2433 2.00000 146 -8.1040 2.00000 147 -8.0672 2.00000 148 -8.0406 2.00000 149 -7.9846 2.00000 150 -7.8669 2.00000 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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 904.81754 904.81754 904.81754 Ewald -3877.92777 69.78731 -3004.62462 -190.28401 2249.81667 1105.12816 Hartree 5970.90279 9628.93542 6485.95672 -316.14617 1144.66553 199.46284 E(xc) -2773.70690 -2775.28162 -2773.06934 1.01073 5.78699 4.85857 Local -10736.69688-18426.14428-12175.26013 533.71780 -3322.97866 -1225.47117 n-local -1261.62359 -1259.95506 -1259.12499 -8.13843 -0.05586 -5.20104 augment 137.11569 139.21540 140.73752 -0.37121 2.29908 0.26293 Kinetic 11624.01379 11706.22500 11665.43975 -18.21622 -80.41943 -74.25570 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -13.1053443 -12.4002902 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0.000284 7.49034 0.08839 7.70716 0.037368 0.001910 0.009002 3.58672 1.72778 8.49766 -0.041206 0.005670 0.006693 2.55915 13.14862 7.49520 -0.028894 -0.001510 0.005072 5.33971 6.19517 9.68675 -0.028271 0.005830 -0.030303 8.89641 3.29796 11.86032 0.019711 0.005361 0.025616 10.23752 7.69340 0.77815 0.002059 -0.006891 0.012962 11.97614 9.43228 0.85066 0.025834 0.020535 0.004117 10.09361 11.48599 11.04106 0.000913 -0.006325 -0.005091 8.35854 9.73978 10.93489 -0.019420 -0.023156 -0.012981 1.24589 11.84591 0.10090 0.045752 0.003584 0.006682 1.80957 12.53614 2.42405 0.037675 -0.003729 -0.002063 11.01586 13.06855 3.25120 -0.047376 0.006607 0.002728 10.45498 12.27777 0.97604 -0.027294 0.005114 0.002583 1.47316 1.83934 7.60769 0.026753 0.014462 -0.017719 10.86528 12.21946 7.70808 -0.027459 -0.015226 0.012627 9.75388 1.11360 11.93721 -0.045259 -0.004855 0.010815 9.10888 1.89101 0.71310 -0.030261 -0.006785 -0.005586 13.22501 2.68315 1.64556 0.037560 -0.005145 -0.009592 0.49281 1.85708 12.88484 0.021426 0.001089 0.001599 8.92696 4.06733 1.18221 0.000825 -0.002821 -0.007561 7.01759 5.24810 2.22766 -0.032341 0.022195 0.005267 8.45545 4.13990 6.12756 -0.012145 0.006106 0.018742 10.34954 2.89983 5.07288 0.012648 -0.004639 -0.018742 7.23500 9.10581 7.21963 0.043828 0.006879 -0.024164 3.12640 6.15095 7.16832 -0.043465 0.005336 0.021991 1.11515 10.14159 9.28670 -0.038742 0.001602 -0.006651 13.35526 12.13596 9.93539 -0.013313 0.005731 -0.004036 3.57670 0.32941 11.54161 0.031486 -0.005267 0.007939 4.74453 11.68033 11.03535 0.022841 -0.013171 0.006850 13.16225 3.36661 11.21717 -0.008078 -0.004767 -0.004970 11.44535 3.42596 9.42266 0.003348 0.001389 -0.004293 1.17428 5.01087 6.92192 0.033644 0.012449 -0.037829 2.90569 4.40592 8.57911 -0.002406 -0.008962 0.021166 11.76933 7.28740 3.71733 0.005673 -0.017217 -0.006069 9.68755 8.42645 8.21829 -0.008786 0.016547 0.004044 7.76238 10.64438 2.44716 -0.005429 -0.008775 -0.004658 6.33759 12.53943 1.72587 -0.004740 0.014124 0.001363 7.81546 1.43222 5.00492 0.003042 0.002955 0.001894 9.25040 13.00038 5.73364 0.012092 -0.017315 0.010974 3.98327 2.70498 3.03909 -0.019468 0.017512 0.007084 2.81275 3.45283 0.96049 -0.020243 0.021424 -0.002859 5.85425 1.54003 12.04881 0.019957 -0.015104 -0.012235 7.04159 0.86056 0.62296 0.018299 -0.012175 0.003730 11.21554 6.63111 10.33826 -0.006481 -0.007143 -0.002752 3.73920 2.87788 12.19747 -0.020250 0.004371 0.007984 ----------------------------------------------------------------------------------- total drift: -0.026777 -0.048562 0.029688 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4304139690 eV energy without entropy= -1428.4798991572 energy(sigma->0) = -1428.44690903 d Force = 0.2191944E-02[-0.622E-04, 0.445E-02] d Energy = 0.2226205E-02-0.343E-04 d Force =-0.1491726E+02[-0.149E+02,-0.149E+02] d Ewald =-0.1491726E+02-0.145E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.2535219E-01 (-0.5855175E+00) number of electron 692.0000060 magnetization augmentation part 29.4871016 magnetization free energy = -0.142840506349E+04 energy without entropy= -0.142845346791E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 2) --------------------------------------- eigenvalue-minimisations : 1052 total energy-change (2. order) :-0.1051738E-01 (-0.1678235E-01) number of electron 692.0000060 magnetization augmentation part 29.4869537 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9129 0.9129 free energy = -0.142841558087E+04 energy without entropy= -0.142846370875E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 3) --------------------------------------- eigenvalue-minimisations : 1044 total energy-change (2. order) : 0.1892836E-02 (-0.5848397E-03) number of electron 692.0000060 magnetization augmentation part 29.4801891 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3335 0.9863 1.6807 free energy = -0.142841368803E+04 energy without entropy= -0.142846150424E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 4) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) : 0.2922829E-03 (-0.3339499E-03) number of electron 692.0000060 magnetization augmentation part 29.4801990 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3747 2.1482 0.9879 0.9879 free energy = -0.142841339575E+04 energy without entropy= -0.142846080718E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 5) --------------------------------------- eigenvalue-minimisations : 1060 total energy-change (2. order) :-0.1354500E-04 (-0.5902098E-04) number of electron 692.0000060 magnetization augmentation part 29.4831403 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3254 2.2973 1.0285 1.0285 0.9474 free energy = -0.142841340929E+04 energy without entropy= -0.142846052732E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 6) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) : 0.1105806E-04 (-0.8391834E-05) number of electron 692.0000060 magnetization augmentation part 29.4828161 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3324 2.3492 1.3182 0.9393 0.9393 1.1162 free energy = -0.142841339823E+04 energy without entropy= -0.142846043211E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 7) --------------------------------------- eigenvalue-minimisations : 700 total energy-change (2. order) : 0.9225208E-05 (-0.1773695E-05) number of electron 692.0000060 magnetization augmentation part 29.4828161 magnetization free energy = -0.142841338901E+04 energy without entropy= -0.142846023553E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.0955 2 -55.1832 3 -55.2035 4 -57.1180 5 -55.0465 6 -55.2503 7 -55.2656 8 -55.1518 9 -57.1920 10 -57.2170 11 -55.3185 12 -54.4008 13 -54.2852 14 -55.8262 15 -54.3378 16 -54.4549 17 -55.6382 18 -54.2260 19 -54.3312 20 -55.3703 21 -54.3825 22 -54.2181 23 -57.3853 24 -55.5011 25 -55.4987 26 -57.4306 27 -55.4005 28 -55.5077 29 -55.4745 30 -55.3170 31 -57.3601 32 -57.4123 33 -55.2719 34 -54.0732 35 -54.0293 36 -55.3836 37 -53.8267 38 -54.0980 39 -55.5282 40 -54.1023 41 -54.2750 42 -55.2196 43 -54.2354 44 -54.0994 45 -57.2691 46 -55.2973 47 -55.3774 48 -57.2554 49 -55.2446 50 -55.4424 51 -55.2168 52 -55.1636 53 -56.8985 54 -57.4419 55 -55.3267 56 -54.1650 57 -54.2572 58 -55.6466 59 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-75.9702 140 -75.8272 141 -77.0862 142 -76.6598 143 -76.3847 144 -76.0288 145 -75.9396 146 -37.8944 147 -38.0481 148 -37.5824 149 -37.5965 150 -37.7119 151 -37.7274 152 -37.4201 153 -37.4798 154 -37.6944 155 -37.6250 156 -38.3753 157 -38.1708 158 -37.2089 159 -37.3680 160 -36.8821 161 -37.2289 162 -37.2849 163 -37.3922 164 -37.5213 165 -37.4084 166 -38.2511 167 -38.0671 168 -37.1945 169 -37.6872 170 -37.3524 171 -37.4029 172 -37.5419 173 -37.6735 174 -37.9596 175 -37.8143 176 -38.1515 177 -38.2338 178 -37.2110 179 -37.6596 180 -37.3181 181 -37.1773 182 -37.8246 183 -38.0787 184 -38.1020 185 -37.7106 186 -38.2921 187 -38.3328 188 -37.6448 189 -37.7075 190 -37.5432 191 -37.7819 192 -36.8275 193 -37.0224 194 -37.2770 195 -37.5498 196 -39.7956 197 -36.7608 E-fermi : -0.3439 XC(G=0): -7.3957 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9346 2.00000 2 -22.6294 2.00000 3 -22.5911 2.00000 4 -22.5648 2.00000 5 -22.5548 2.00000 6 -22.5256 2.00000 7 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---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 904.81754 904.81754 904.81754 Ewald -3861.66028 33.45118 -3046.45746 -189.42624 2233.87919 1106.84770 Hartree 5962.83306 9603.72761 6463.44447 -312.91431 1137.47483 201.25595 E(xc) -2772.28239 -2774.01157 -2771.83841 1.00972 5.75452 4.86196 Local -10741.07228-18368.45349-12116.33142 528.70211 -3301.60015 -1228.86089 n-local -1258.69853 -1257.90056 -1257.15852 -7.93354 -0.14369 -5.12151 augment 137.02597 139.23985 140.76222 -0.36589 2.32901 0.26115 Kinetic 11608.98512 11701.12127 11661.75949 -18.78818 -79.27067 -74.74289 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.0517899 -18.0081604 -21.0020797 0.2836634 -1.5769633 4.5014842 in kB -13.2088912 -11.8626732 -13.8348839 0.1868601 -1.0388069 2.9653021 external PRESSURE = -12.9688161 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.403385510 13.470739210 13.470739210 0.074608016 0.074234976 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.487E+02 -.133E+02 -.758E+02 0.522E+02 0.145E+02 0.780E+02 -.355E+01 -.116E+01 -.225E+01 0.449E-02 -.486E-03 -.122E-02 -.559E+02 0.698E+02 -.957E+02 0.564E+02 -.704E+02 0.962E+02 -.536E+00 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3.98148 2.70652 3.04041 0.026955 -0.011926 -0.058979 2.80858 3.45616 0.96064 -0.017429 0.019494 -0.005726 5.85623 1.53863 12.04747 -0.039172 0.022904 0.076506 7.04591 0.85791 0.62292 -0.020684 0.009643 0.005570 11.21199 6.62970 10.33560 0.009993 -0.000062 0.008993 3.73655 2.87887 12.19677 0.035381 -0.029226 0.047424 ----------------------------------------------------------------------------------- total drift: -0.015109 -0.042469 0.027818 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4133890097 eV energy without entropy= -1428.4602355309 energy(sigma->0) = -1428.42900452 d Force =-0.1672690E-01[-0.693E-01, 0.358E-01] d Energy =-0.1702496E-01 0.298E-03 d Force = 0.6190169E+02[ 0.617E+02, 0.621E+02] d Ewald = 0.6190144E+02 0.254E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: 0.017025 1 .order 0.016727 -0.035817 0.069271 (g-gl).g = 0.476E-01 g.g = 0.476E-01 gl.gl = 0.635E-01 g(Force) = 0.476E-01 g(Stress)= 0.000E+00 ortho = 0.293E-03 gamma = 0.75020 trial = 0.74830 opt step = 0.25220 (harmonic = 0.25504) maximal distance =0.00240121 next E = -1428.436438 (d E = -0.00602) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1929892E-01 (-0.2573615E+00) number of electron 692.0000067 magnetization augmentation part 29.5162958 magnetization free energy = -0.142843269716E+04 energy without entropy= -0.142848018715E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 2) --------------------------------------- eigenvalue-minimisations : 1060 total energy-change (2. order) :-0.4636980E-02 (-0.7234661E-02) number of electron 692.0000067 magnetization augmentation part 29.5170414 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9307 0.9307 free energy = -0.142843733414E+04 energy without entropy= -0.142848489003E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 3) --------------------------------------- eigenvalue-minimisations : 1044 total energy-change (2. order) : 0.7963732E-03 (-0.2522588E-03) number of electron 692.0000067 magnetization augmentation part 29.5211702 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3519 0.9822 1.7216 free energy = -0.142843653776E+04 energy without entropy= -0.142848424562E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 4) --------------------------------------- eigenvalue-minimisations : 1036 total energy-change (2. order) : 0.1057910E-03 (-0.1433095E-03) number of electron 692.0000067 magnetization augmentation part 29.5209380 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3767 2.1570 0.9866 0.9866 free energy = -0.142843643197E+04 energy without entropy= -0.142848428956E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 5) --------------------------------------- eigenvalue-minimisations : 1036 total energy-change (2. order) 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2244.43433 1105.70727 Hartree 5968.17941 9620.38424 6478.34224 -315.06889 1142.21199 200.07215 E(xc) -2773.22697 -2774.85299 -2772.65500 1.01074 5.77692 4.85962 Local -10738.19788-18406.67412-12155.36025 532.02819 -3315.73808 -1226.61570 n-local -1260.64135 -1259.26538 -1258.45655 -8.07838 -0.08727 -5.17095 augment 137.08293 139.22090 140.74075 -0.36784 2.30966 0.26238 Kinetic 11618.90951 11704.48324 11664.14352 -18.38580 -80.02790 -74.42402 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.5208515 -14.3682295 -17.1777777 1.1428492 -1.1203442 4.6907515 in kB -10.2241864 -9.4649096 -11.3156679 0.7528390 -0.7380142 3.0899798 external PRESSURE = -10.3349213 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice 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0.53852 5.08001 0.012263 -0.000977 -0.031164 0.61322 1.17568 7.63760 -0.009760 -0.003481 -0.003979 13.25180 0.96868 8.78872 -0.028275 -0.015825 -0.030101 12.09008 0.20147 8.76585 -0.027040 -0.011628 -0.026050 11.72484 12.88862 7.67713 0.012977 0.009312 0.000332 11.39562 0.30507 10.06136 0.038263 0.027747 -0.013836 0.04834 1.49660 10.20181 -0.007996 -0.046648 0.006389 11.86576 1.47365 12.21678 -0.001076 0.016107 0.036962 10.51685 1.48624 12.61579 -0.007082 0.007281 0.026392 10.15343 1.93050 0.41593 0.012726 -0.008677 -0.016065 11.12666 2.39528 1.30257 0.008411 -0.036388 -0.044407 12.47007 2.36389 0.92688 0.038293 -0.011094 -0.033773 12.84117 1.89439 13.14054 0.006305 0.001915 0.004375 9.74109 3.38340 3.06375 0.003802 -0.001763 0.030514 8.79549 4.02936 2.26046 0.011089 -0.004857 -0.008717 7.73115 4.71282 2.85293 0.008016 -0.004262 0.002576 7.60364 4.75446 4.23944 0.018887 -0.013772 -0.033552 8.54446 4.09194 5.03980 0.007755 -0.003641 0.008150 9.60274 3.40507 4.45993 0.012198 -0.008238 -0.008414 5.37849 5.37703 5.40720 -0.028143 -0.025380 -0.018914 5.10681 6.51743 6.35511 0.001245 0.020728 0.016639 6.21602 7.37216 6.34334 -0.001999 0.030446 0.017114 7.15565 6.88617 5.31328 -0.007906 0.000943 -0.037093 6.36579 8.45268 7.20955 -0.007302 -0.015169 0.002421 5.30048 8.65998 8.07219 -0.021690 -0.022577 -0.003907 4.14595 7.87504 8.03408 -0.021081 -0.022952 -0.010106 4.01726 6.77102 7.18739 0.000009 0.011330 0.003797 3.14480 8.49839 8.94431 0.017457 -0.000735 0.013856 5.10538 9.75896 9.04706 0.019428 0.022827 0.025078 3.04879 10.78906 10.01783 0.010257 0.024675 0.021526 1.68671 10.94407 9.74432 -0.038631 0.027395 0.003940 1.01858 12.11437 10.09578 0.008404 -0.006467 0.001853 1.72371 13.19404 10.63713 -0.005348 -0.049861 -0.010124 3.05147 12.99613 11.02599 0.045933 -0.026354 0.004376 3.70778 11.79827 10.74248 -0.006904 0.002343 0.006604 1.48814 3.64628 10.05741 -0.000760 0.022209 -0.051781 0.09064 3.06724 10.20758 0.016895 0.042634 0.006563 12.50023 3.59319 9.21901 -0.024812 0.016059 -0.035629 12.89860 4.30567 8.13901 0.004450 -0.031617 0.029502 0.90321 4.53188 7.86244 -0.007364 -0.015719 0.013276 1.85576 4.18863 8.75859 0.045717 0.014030 -0.019823 11.01875 5.87292 7.92947 -0.002022 -0.018503 -0.020228 10.81540 6.99855 7.01438 0.003808 -0.007653 -0.008326 11.45914 6.71123 5.80149 0.013832 -0.000177 -0.006249 12.24381 5.46640 5.98776 -0.013911 -0.021630 -0.007391 11.33715 7.53575 4.68630 0.002022 0.004518 0.001333 10.58212 8.68305 4.90165 0.001823 0.011186 0.006456 10.06122 9.01685 6.15372 -0.000337 0.012003 0.020965 10.13608 8.18222 7.25595 0.002584 0.005224 0.001721 9.28772 10.26547 6.03019 0.009424 0.001770 -0.005204 10.05079 9.66650 3.92297 0.004581 -0.001474 0.003027 8.57398 11.69578 4.14719 -0.007118 0.018361 0.008207 7.78287 11.58309 3.00035 -0.007474 -0.001962 -0.006909 6.99072 12.65457 2.58880 0.001531 0.007783 0.003245 6.99508 0.36970 3.33805 0.002901 -0.012760 -0.008334 7.83121 0.49545 4.45168 0.006957 0.013674 0.013766 8.62237 12.90544 4.85171 0.002544 0.001765 0.006722 5.55501 1.72927 1.94346 0.007835 -0.000723 -0.043288 4.36894 2.45901 2.04910 -0.023460 0.013267 -0.012459 3.72956 2.87105 0.88311 0.002143 0.001105 -0.013230 4.25520 2.55123 13.09782 -0.019136 0.009114 0.006531 5.43773 1.81684 13.01706 0.007392 -0.007293 0.004211 6.10795 1.41213 0.70016 -0.016749 0.009535 -0.004622 11.99688 6.88323 10.94943 -0.011884 0.005423 -0.007559 3.38315 8.49125 1.83810 0.019860 0.007818 -0.003747 6.15792 2.15054 8.83218 -0.020618 -0.007256 -0.030966 8.35965 7.44050 12.36166 -0.005036 0.017073 0.012754 13.32317 13.01541 4.39555 0.007072 -0.002771 -0.020217 12.22115 1.05416 10.90151 -0.095374 -0.031579 0.016212 6.68548 5.63474 4.89566 -0.019233 -0.008486 -0.017656 3.74932 9.66469 9.48256 -0.024134 0.002048 0.020272 11.98270 5.03547 7.33324 0.002045 -0.038452 0.005365 9.26350 10.57785 4.66819 0.001121 -0.014920 -0.022400 3.76092 11.09428 6.71901 0.017510 0.023900 -0.012126 12.11294 4.86804 12.11229 -0.006511 0.001813 -0.011892 12.46706 8.98676 10.07190 -0.008096 -0.017992 0.003570 3.08396 6.24054 2.44186 0.006681 0.014600 0.017522 3.30728 10.49235 0.60557 0.018041 0.000744 0.019766 12.19779 11.47839 12.63986 -0.014701 -0.013680 -0.013252 7.72836 1.04478 10.18497 -0.023733 0.045575 0.007496 4.76878 3.82675 7.97109 0.027486 -0.018932 0.006442 9.71739 5.74292 13.28572 -0.026252 0.025435 -0.018268 6.44780 8.42232 11.39864 0.005794 -0.039423 -0.009212 10.88626 2.76575 2.61613 -0.037657 0.010244 0.015031 11.88589 11.28078 5.04973 0.026949 0.034551 0.009296 1.50080 1.27725 4.57519 -0.012773 -0.017470 0.016322 10.28829 13.30902 10.31354 0.013224 0.004146 0.001715 2.24847 3.72150 11.02848 0.038290 0.009451 0.018133 1.23180 1.01336 10.84159 -0.011504 0.034705 -0.023473 4.68129 4.42539 5.11859 0.030439 0.069497 0.026743 8.14854 7.44630 4.86876 -0.032964 -0.029404 -0.003089 2.00617 8.09636 9.15669 0.033034 0.027182 0.004760 5.91643 10.60146 9.38798 -0.035286 -0.065706 -0.042859 6.17025 1.44211 3.14666 0.006706 0.009866 0.012691 10.46805 5.66607 9.00979 -0.019220 0.009334 -0.020445 12.99419 4.90231 5.21046 -0.017353 0.007139 0.024009 8.73388 10.88483 6.93547 0.002708 0.002824 0.005226 10.19181 9.68534 2.71482 -0.003609 0.000356 0.033750 1.34326 9.91578 11.91738 0.005796 0.001138 0.004741 1.03646 5.26538 0.46737 0.001206 0.003161 0.002429 5.20590 10.36426 2.40904 0.006037 0.006375 0.006990 5.36175 11.62815 4.54378 0.014318 0.011591 -0.000319 2.20201 9.20835 6.19257 -0.004044 -0.001710 -0.007140 2.05836 7.93277 4.05962 -0.003607 0.003424 0.004188 6.46990 11.56421 6.70033 0.008414 0.024471 0.010774 7.49274 0.08847 7.70749 0.021468 0.003149 0.008979 3.58527 1.72829 8.49801 -0.005009 -0.021367 -0.008497 2.55689 13.14847 7.49532 -0.016824 -0.003414 0.003251 5.33868 6.19568 9.68583 -0.015013 -0.003459 -0.020972 8.89739 3.29765 11.86123 0.007497 0.011805 0.016956 10.23755 7.69317 0.77848 0.001516 0.022182 -0.011959 11.97731 9.43278 0.85129 0.017039 0.015824 0.000459 10.09366 11.48608 11.04078 0.001272 -0.027991 0.011520 8.35740 9.73925 10.93398 -0.006394 -0.018873 -0.004077 1.24773 11.84579 0.10057 0.018057 0.006625 0.016771 1.81192 12.53607 2.42431 0.027741 -0.001797 0.005031 11.01406 13.06887 3.25160 -0.011043 -0.002109 -0.011919 10.45289 12.27784 0.97578 -0.009316 0.002978 0.000207 1.47456 1.84028 7.60727 0.017091 0.008484 -0.015770 10.86399 12.21860 7.70843 -0.006374 -0.000729 0.008969 9.75204 1.11317 11.93695 -0.017187 0.002009 0.017049 9.10657 1.89075 0.71326 -0.017885 -0.002371 0.001272 13.22674 2.68331 1.64594 0.007378 -0.011910 -0.022710 0.49502 1.85710 12.88463 0.018848 -0.001449 -0.004369 8.92707 4.06723 1.18184 -0.003730 -0.003395 0.025371 7.01642 5.24892 2.22749 -0.018737 0.012225 0.006889 8.45515 4.14004 6.12807 -0.007543 0.003580 -0.019987 10.35054 2.89928 5.07285 0.004616 0.000076 -0.014314 7.23670 9.10652 7.21911 0.025579 -0.002960 -0.020279 3.12452 6.15045 7.16881 -0.022417 0.015651 0.018340 1.11384 10.14124 9.28631 -0.009393 0.026214 0.009292 13.35316 12.13612 9.93498 -0.011903 0.008473 -0.001203 3.57782 0.32969 11.54208 0.005935 -0.026960 -0.010725 4.74651 11.67990 11.03593 0.019102 -0.015324 0.004091 13.16195 3.36653 11.21724 -0.005866 -0.002943 -0.000680 11.44375 3.42577 9.42280 -0.008030 -0.000084 -0.002527 1.17501 5.01114 6.92109 0.011510 -0.016502 0.016114 2.90739 4.40605 8.57929 0.010756 -0.002536 0.010396 11.76953 7.28695 3.71691 0.003870 -0.015355 -0.003293 9.68724 8.42687 8.21870 -0.007420 0.014379 0.002102 7.76222 10.64415 2.44701 -0.003416 0.012874 0.009337 6.33710 12.53971 1.72540 -0.000676 0.011291 0.004097 7.81551 1.43251 5.00504 0.003561 -0.010508 -0.006160 9.25103 12.99999 5.73436 0.009418 -0.013574 0.008784 3.98267 2.70550 3.03953 -0.003825 0.007616 -0.015309 2.81134 3.45395 0.96054 -0.019576 0.020823 -0.003855 5.85492 1.53956 12.04836 0.000115 -0.002275 0.017622 7.04305 0.85967 0.62294 0.005348 -0.004904 0.004314 11.21434 6.63064 10.33736 -0.000969 -0.004766 0.001278 3.73831 2.87821 12.19723 -0.001593 -0.006853 0.021136 ----------------------------------------------------------------------------------- total drift: -0.021199 -0.045921 0.026646 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4364382975 eV energy without entropy= -1428.4844155778 energy(sigma->0) = -1428.45243072 d Force = 0.2289907E-01[-0.127E-03, 0.459E-01] d Energy = 0.2304929E-01-0.150E-03 d Force =-0.4099097E+02[-0.411E+02,-0.409E+02] d Ewald =-0.4099090E+02-0.746E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 1) --------------------------------------- eigenvalue-minimisations : 908 total energy-change (2. order) :-0.4688837E-03 (-0.5670947E-01) number of electron 692.0000066 magnetization augmentation part 29.5192288 magnetization free energy = -0.142843690807E+04 energy without entropy= -0.142848509210E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 2) --------------------------------------- eigenvalue-minimisations : 1060 total energy-change (2. order) :-0.1212928E-02 (-0.1586499E-02) number of electron 692.0000066 magnetization augmentation part 29.5166503 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9134 0.9134 free energy = -0.142843812100E+04 energy without entropy= -0.142848642474E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 3) --------------------------------------- eigenvalue-minimisations : 1052 total energy-change (2. order) : 0.1229215E-03 (-0.5938470E-04) number of electron 692.0000066 magnetization augmentation part 29.5166825 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3781 1.0491 1.7071 free energy = -0.142843799808E+04 energy without entropy= -0.142848634254E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 4) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) : 0.3866915E-04 (-0.2373418E-04) number of electron 692.0000066 magnetization augmentation part 29.5179159 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3449 2.2043 0.9152 0.9152 free energy = -0.142843795941E+04 energy without entropy= -0.142848637669E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 5) --------------------------------------- eigenvalue-minimisations : 860 total energy-change (2. order) : 0.2708686E-05 (-0.4490073E-05) number of electron 692.0000066 magnetization augmentation part 29.5179159 magnetization free energy = -0.142843795670E+04 energy without entropy= -0.142848644039E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.0971 2 -55.1817 3 -55.2021 4 -57.1178 5 -55.0478 6 -55.2509 7 -55.2662 8 -55.1525 9 -57.1918 10 -57.2137 11 -55.3081 12 -54.3914 13 -54.2763 14 -55.8239 15 -54.3294 16 -54.4451 17 -55.6359 18 -54.2173 19 -54.3200 20 -55.3619 21 -54.3736 22 -54.2091 23 -57.3850 24 -55.4907 25 -55.4886 26 -57.4266 27 -55.3898 28 -55.4964 29 -55.4623 30 -55.3074 31 -57.3604 32 -57.4059 33 -55.2723 34 -54.0756 35 -54.0296 36 -55.3842 37 -53.8287 38 -54.0960 39 -55.5294 40 -54.0983 41 -54.2682 42 -55.2156 43 -54.2306 44 -54.0931 45 -57.2702 46 -55.2918 47 -55.3709 48 -57.2587 49 -55.2381 50 -55.4396 51 -55.2127 52 -55.1574 53 -56.8969 54 -57.4465 55 -55.3309 56 -54.1642 57 -54.2548 58 -55.6528 59 -54.1369 60 -54.2342 61 -55.9299 62 -54.3342 63 -54.5123 64 -55.3505 65 -54.6213 66 -54.4614 67 -57.1769 68 -55.3502 69 -55.3542 70 -57.2434 71 -55.1938 72 -55.2978 73 -55.3452 74 -55.2735 75 -57.2861 76 -57.1394 77 -55.2678 78 -54.1293 79 -54.1884 80 -55.7097 81 -54.0964 82 -54.1501 83 -56.4085 84 -54.9826 85 -54.9813 86 -55.9935 87 -55.1411 88 -54.5742 89 -57.8285 90 -55.5599 91 -55.5646 92 -57.6750 93 -55.3710 94 -55.3994 95 -55.3811 96 -55.3614 97 -57.3081 98 -57.2526 99 -55.4054 100 -54.5031 101 -54.3924 102 -55.8196 103 -54.2708 104 -54.4801 105 -55.4200 106 -53.7501 107 -53.8136 108 -53.6121 109 -53.9449 110 -54.0124 111 -70.2208 112 -70.5698 113 -70.8654 114 -70.8276 115 -70.6442 116 -70.5236 117 -70.5506 118 -70.6514 119 -71.1409 120 -70.7596 121 -77.2168 122 -75.7973 123 -75.7652 124 -75.8997 125 -75.9558 126 -76.8146 127 -76.0660 128 -76.1504 129 -76.1075 130 -76.1137 131 -77.2529 132 -76.0541 133 -75.8970 134 -75.4698 135 -75.7091 136 -77.1542 137 -75.8177 138 -75.9842 139 -75.9733 140 -75.8577 141 -77.0926 142 -76.6549 143 -76.4029 144 -76.0262 145 -75.9479 146 -37.9110 147 -38.0633 148 -37.5795 149 -37.5868 150 -37.7120 151 -37.7242 152 -37.4376 153 -37.4622 154 -37.7103 155 -37.6082 156 -38.3644 157 -38.1695 158 -37.2411 159 -37.3677 160 -36.9081 161 -37.2331 162 -37.2877 163 -37.3792 164 -37.5293 165 -37.3958 166 -38.2413 167 -38.0644 168 -37.2002 169 -37.6738 170 -37.3670 171 -37.3919 172 -37.5754 173 -37.6742 174 -37.9910 175 -37.8237 176 -38.1366 177 -38.2258 178 -37.2257 179 -37.6404 180 -37.3335 181 -37.1605 182 -37.8289 183 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-0.011526 0.004067 -0.016341 6.10798 1.41207 0.69993 0.020503 -0.011133 -0.019204 11.99593 6.88328 10.94890 -0.019629 -0.020145 0.001311 3.38401 8.49150 1.83800 0.015681 0.002082 0.036635 6.15746 2.15053 8.83101 0.022537 -0.034347 0.001470 8.35940 7.44099 12.36211 -0.009571 0.002554 0.007846 13.32360 13.01533 4.39499 0.002612 -0.001149 -0.027576 12.21756 1.05300 10.90183 0.068366 0.048084 0.025047 6.68471 5.63469 4.89487 0.007822 -0.008472 -0.024432 3.74858 9.66444 9.48336 0.010028 0.022249 0.021461 11.98238 5.03388 7.33326 -0.011269 -0.007237 -0.013351 9.26355 10.57725 4.66759 -0.023689 0.024022 0.015314 3.76107 11.09500 6.71874 0.010589 0.016491 -0.015990 12.11253 4.86789 12.11180 -0.015529 -0.004387 -0.013447 12.46666 8.98613 10.07192 -0.015701 -0.005374 -0.010387 3.08423 6.24098 2.44270 0.007978 -0.006505 0.028361 3.30801 10.49251 0.60631 0.011812 -0.000700 0.010894 12.19758 11.47808 12.63923 0.017088 0.033192 0.059695 7.72795 1.04575 10.18568 0.013466 -0.029195 0.025846 4.76923 3.82628 7.97068 0.028360 -0.015099 0.006968 9.71734 5.74365 13.28585 -0.015184 0.016500 -0.005991 6.44742 8.42139 11.39800 -0.000984 -0.026660 -0.010195 10.88530 2.76583 2.61694 0.027602 -0.036481 -0.078740 11.88649 11.28134 5.05000 0.007712 -0.000988 -0.000328 1.50116 1.27733 4.57538 0.007916 0.000019 -0.002266 10.28788 13.30877 10.31386 0.076223 0.026711 -0.031964 2.25019 3.72198 11.02894 -0.044812 0.002128 -0.086475 1.23163 1.01502 10.84084 0.013397 -0.067649 -0.029715 4.68142 4.42694 5.11938 -0.072599 -0.069703 -0.016302 8.14843 7.44577 4.86801 -0.011824 -0.015347 -0.014804 2.00593 8.09692 9.15724 0.041266 0.022927 0.000534 5.91634 10.60000 9.38661 0.059522 0.043064 0.008582 6.17059 1.44252 3.14714 -0.010115 0.007639 -0.041111 10.46710 5.66646 9.00926 -0.012298 0.007634 -0.031081 12.99403 4.90209 5.21089 -0.000262 -0.007752 -0.003221 8.73385 10.88517 6.93581 0.015544 -0.009479 -0.021217 10.19179 9.68530 2.71583 0.007813 -0.001835 -0.030858 1.34350 9.91614 11.91744 0.005837 -0.015282 0.011642 1.03644 5.26519 0.46758 0.003489 0.008142 0.001573 5.20645 10.36471 2.40904 -0.003993 0.000642 0.017889 5.36266 11.62889 4.54369 -0.010076 -0.011027 0.004189 2.20150 9.20809 6.19259 -0.004478 -0.001623 -0.007062 2.05780 7.93256 4.05985 0.002267 0.007358 0.002031 6.47086 11.56479 6.70061 -0.002811 0.022672 0.009879 7.49453 0.08860 7.70792 -0.026787 0.001308 0.003941 3.58444 1.72786 8.49791 0.009263 -0.029314 -0.013549 2.55530 13.14830 7.49548 0.024736 0.000219 0.002176 5.33773 6.19581 9.68475 0.010525 -0.018954 -0.003028 8.89808 3.29788 11.86219 -0.006070 0.017149 0.006702 10.23761 7.69376 0.77825 0.002306 0.013689 -0.002705 11.97839 9.43351 0.85159 0.005042 0.014867 -0.010982 10.09373 11.48525 11.04100 0.001002 -0.002300 -0.009017 8.35667 9.73842 10.93343 0.002931 -0.016325 0.002853 1.24915 11.84593 0.10094 -0.000165 0.009118 0.025940 1.81389 12.53599 2.42459 -0.001397 -0.001370 0.005572 11.01287 13.06895 3.25141 0.018898 -0.010547 -0.027770 10.45163 12.27796 0.97567 0.030931 0.003889 0.007717 1.47575 1.84098 7.60658 -0.011555 -0.011880 -0.009143 10.86318 12.21818 7.70887 0.020490 0.016988 0.004129 9.75064 1.11303 11.93737 0.011204 0.008438 0.025111 9.10494 1.89056 0.71337 0.022025 0.002176 -0.002614 13.22778 2.68301 1.64540 0.003889 -0.010457 -0.020964 0.49665 1.85707 12.88440 0.002721 -0.003020 -0.007962 8.92700 4.06709 1.18246 0.002297 -0.004583 0.005639 7.01528 5.24969 2.22763 0.004392 -0.004582 0.018712 8.45478 4.14022 6.12768 -0.006714 0.003132 -0.012697 10.35115 2.89902 5.07239 0.010246 -0.004616 -0.005040 7.23830 9.10676 7.21823 -0.013547 -0.024881 -0.012997 3.12294 6.15070 7.16962 0.002744 0.025816 0.012456 1.11293 10.14190 9.28642 -0.005036 0.024569 0.009947 13.35181 12.13646 9.93475 0.008557 0.011159 0.003668 3.57853 0.32897 11.54196 0.008221 -0.018153 -0.007099 4.74803 11.67922 11.03633 -0.007420 -0.013886 -0.002929 13.16163 3.36640 11.21726 -0.000938 0.005180 0.005456 11.44275 3.42568 9.42279 -0.020882 0.000459 -0.004751 1.17571 5.01075 6.92120 -0.008934 -0.029249 0.040263 2.90852 4.40603 8.57970 0.056723 0.011451 -0.006969 11.76974 7.28626 3.71661 -0.001983 -0.008716 0.004777 9.68686 8.42752 8.21896 -0.002738 0.008304 -0.003290 7.76204 10.64444 2.44723 -0.002996 0.005083 0.005196 6.33686 12.54019 1.72531 0.000713 0.010012 0.005542 7.81564 1.43232 5.00491 0.003105 0.010623 0.005686 9.25161 12.99938 5.73498 0.005584 -0.010981 0.004617 3.98227 2.70598 3.03926 -0.000497 0.005020 -0.017258 2.81007 3.45513 0.96044 0.004963 0.005074 -0.008573 5.85523 1.53927 12.04870 -0.004190 0.000382 0.017707 7.04390 0.85909 0.62307 -0.022508 0.011893 0.005345 11.21375 6.63027 10.33698 -0.010739 -0.005243 -0.007518 3.73784 2.87815 12.19778 -0.005643 -0.003505 0.005483 ----------------------------------------------------------------------------------- total drift: -0.021328 -0.057177 0.022033 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4379567034 eV energy without entropy= -1428.4864403877 energy(sigma->0) = -1428.45411793 d Force = 0.1513495E-02[-0.260E-02, 0.563E-02] d Energy = 0.1518406E-02-0.491E-05 d Force = 0.6502026E+01[ 0.648E+01, 0.652E+01] d Ewald = 0.6502019E+01 0.652E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001518 1 .order -0.001513 -0.005631 0.002604 (g-gl).g = 0.865E-02 g.g = 0.863E-02 gl.gl = 0.476E-01 g(Force) = 0.863E-02 g(Stress)= 0.000E+00 ortho = 0.255E-03 gamma = 0.18148 trial = 0.64908 opt step = 0.44383 (harmonic = 0.44383) maximal distance =0.00162030 next E = -1428.438364 (d E = -0.00193) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 1) --------------------------------------- eigenvalue-minimisations : 900 total energy-change (2. order) :-0.3075354E-03 (-0.5664261E-02) number of electron 692.0000066 magnetization augmentation part 29.5172505 magnetization free energy = -0.142843826695E+04 energy without entropy= -0.142848676055E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 2) --------------------------------------- eigenvalue-minimisations : 1060 total energy-change (2. order) :-0.1132118E-03 (-0.1558665E-03) number of electron 692.0000066 magnetization augmentation part 29.5181140 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9080 0.9080 free energy = -0.142843838016E+04 energy without entropy= -0.142848686805E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 3) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) : 0.1278035E-04 (-0.6385716E-05) number of electron 692.0000066 magnetization augmentation part 29.5181314 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3500 1.0973 1.6028 free energy = -0.142843836738E+04 energy without entropy= -0.142848687756E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 4) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) : 0.3954046E-05 (-0.2117168E-05) number of electron 692.0000066 magnetization augmentation part 29.5181314 magnetization free energy = -0.142843836342E+04 energy without entropy= -0.142848690096E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.0969 2 -55.1813 3 -55.2017 4 -57.1182 5 -55.0467 6 -55.2502 7 -55.2656 8 -55.1517 9 -57.1917 10 -57.2141 11 -55.3076 12 -54.3907 13 -54.2756 14 -55.8230 15 -54.3285 16 -54.4444 17 -55.6354 18 -54.2165 19 -54.3191 20 -55.3615 21 -54.3730 22 -54.2082 23 -57.3840 24 -55.4914 25 -55.4892 26 -57.4277 27 -55.3902 28 -55.4969 29 -55.4631 30 -55.3080 31 -57.3607 32 -57.4065 33 -55.2729 34 -54.0762 35 -54.0305 36 -55.3852 37 -53.8300 38 -54.0968 39 -55.5291 40 -54.0965 41 -54.2670 42 -55.2145 43 -54.2291 44 -54.0911 45 -57.2702 46 -55.2932 47 -55.3724 48 -57.2591 49 -55.2392 50 -55.4408 51 -55.2138 52 -55.1585 53 -56.9000 54 -57.4461 55 -55.3297 56 -54.1636 57 -54.2535 58 -55.6523 59 -54.1349 60 -54.2326 61 -55.9318 62 -54.3365 63 -54.5141 64 -55.3528 65 -54.6231 66 -54.4636 67 -57.1779 68 -55.3516 69 -55.3554 70 -57.2444 71 -55.1945 72 -55.2987 73 -55.3462 74 -55.2745 75 -57.2874 76 -57.1387 77 -55.2655 78 -54.1276 79 -54.1858 80 -55.7081 81 -54.0935 82 -54.1481 83 -56.4084 84 -54.9807 85 -54.9820 86 -55.9939 87 -55.1401 88 -54.5736 89 -57.8291 90 -55.5595 91 -55.5643 92 -57.6757 93 -55.3706 94 -55.3991 95 -55.3809 96 -55.3610 97 -57.3081 98 -57.2533 99 -55.4051 100 -54.5029 101 -54.3922 102 -55.8198 103 -54.2709 104 -54.4800 105 -55.4201 106 -53.7490 107 -53.8130 108 -53.6116 109 -53.9441 110 -54.0110 111 -70.2210 112 -70.5713 113 -70.8664 114 -70.8287 115 -70.6453 116 -70.5243 117 -70.5536 118 -70.6528 119 -71.1429 120 -70.7601 121 -77.2177 122 -75.7972 123 -75.7658 124 -75.8986 125 -75.9563 126 -76.8169 127 -76.0620 128 -76.1522 129 -76.1072 130 -76.1137 131 -77.2558 132 -76.0528 133 -75.8965 134 -75.4773 135 -75.7124 136 -77.1533 137 -75.8137 138 -75.9845 139 -75.9752 140 -75.8521 141 -77.0946 142 -76.6558 143 -76.4027 144 -76.0270 145 -75.9474 146 -37.9122 147 -38.0636 148 -37.5791 149 -37.5881 150 -37.7109 151 -37.7230 152 -37.4370 153 -37.4646 154 -37.7109 155 -37.6098 156 -38.3670 157 -38.1704 158 -37.2406 159 -37.3694 160 -36.9077 161 -37.2339 162 -37.2884 163 -37.3799 164 -37.5316 165 -37.3978 166 -38.2434 167 -38.0679 168 -37.2024 169 -37.6754 170 -37.3660 171 -37.3918 172 -37.5747 173 -37.6768 174 -37.9911 175 -37.8235 176 -38.1395 177 -38.2275 178 -37.2254 179 -37.6396 180 -37.3311 181 -37.1607 182 -37.8287 183 -38.0724 184 -38.1400 185 -37.7102 186 -38.2912 187 -38.3284 188 -37.6642 189 -37.7078 190 -37.5614 191 -37.7798 192 -36.8438 193 -37.0049 194 -37.2992 195 -37.5407 196 -39.8018 197 -36.7726 E-fermi : -0.3458 XC(G=0): -7.3932 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9480 2.00000 2 -22.6458 2.00000 3 -22.6151 2.00000 4 -22.5874 2.00000 5 -22.5855 2.00000 6 -22.5351 2.00000 7 -22.5338 2.00000 8 -22.4991 2.00000 9 -22.4204 2.00000 10 -22.3990 2.00000 11 -22.3643 2.00000 12 -22.3535 2.00000 13 -22.3102 2.00000 14 -22.2481 2.00000 15 -22.1766 2.00000 16 -22.0658 2.00000 17 -22.0418 2.00000 18 -21.9385 2.00000 19 -21.8853 2.00000 20 -21.8490 2.00000 21 -21.8446 2.00000 22 -21.8268 2.00000 23 -21.7410 2.00000 24 -21.6916 2.00000 25 -21.4411 2.00000 26 -20.2400 2.00000 27 -19.9139 2.00000 28 -19.8520 2.00000 29 -19.8448 2.00000 30 -19.7296 2.00000 31 -19.6941 2.00000 32 -19.6915 2.00000 33 -19.6666 2.00000 34 -19.6164 2.00000 35 -19.3390 2.00000 36 -18.1278 2.00000 37 -18.0627 2.00000 38 -17.9289 2.00000 39 -17.8962 2.00000 40 -17.7111 2.00000 41 -17.2453 2.00000 42 -17.0890 2.00000 43 -17.0727 2.00000 44 -16.9352 2.00000 45 -16.8605 2.00000 46 -16.8032 2.00000 47 -16.7227 2.00000 48 -16.6450 2.00000 49 -16.5474 2.00000 50 -16.3629 2.00000 51 -15.9808 2.00000 52 -15.9099 2.00000 53 -15.8168 2.00000 54 -15.7071 2.00000 55 -15.5771 2.00000 56 -15.3194 2.00000 57 -15.2413 2.00000 58 -15.2143 2.00000 59 -15.0370 2.00000 60 -14.9684 2.00000 61 -14.9464 2.00000 62 -14.7368 2.00000 63 -14.7085 2.00000 64 -14.6761 2.00000 65 -14.3780 2.00000 66 -14.3013 2.00000 67 -14.2486 2.00000 68 -14.1781 2.00000 69 -14.1520 2.00000 70 -14.1294 2.00000 71 -14.0406 2.00000 72 -13.9848 2.00000 73 -13.9414 2.00000 74 -13.9282 2.00000 75 -13.8810 2.00000 76 -13.8219 2.00000 77 -13.6642 2.00000 78 -13.6023 2.00000 79 -13.4443 2.00000 80 -13.3370 2.00000 81 -12.9975 2.00000 82 -12.8720 2.00000 83 -12.8514 2.00000 84 -12.7540 2.00000 85 -12.6128 2.00000 86 -12.5316 2.00000 87 -12.5196 2.00000 88 -12.4584 2.00000 89 -12.3987 2.00000 90 -12.2379 2.00000 91 -12.1317 2.00000 92 -11.9645 2.00000 93 -11.9347 2.00000 94 -11.7013 2.00000 95 -11.6747 2.00000 96 -11.5708 2.00000 97 -11.4240 2.00000 98 -11.4005 2.00000 99 -11.2771 2.00000 100 -11.1695 2.00000 101 -11.1257 2.00000 102 -11.0230 2.00000 103 -10.9998 2.00000 104 -10.9551 2.00000 105 -10.9320 2.00000 106 -10.8516 2.00000 107 -10.7922 2.00000 108 -10.6426 2.00000 109 -10.6071 2.00000 110 -10.5216 2.00000 111 -10.5040 2.00000 112 -10.4837 2.00000 113 -10.3710 2.00000 114 -10.3295 2.00000 115 -10.2894 2.00000 116 -10.2279 2.00000 117 -10.2217 2.00000 118 -10.1550 2.00000 119 -10.1407 2.00000 120 -10.0579 2.00000 121 -10.0103 2.00000 122 -9.9592 2.00000 123 -9.8732 2.00000 124 -9.7530 2.00000 125 -9.6613 2.00000 126 -9.5260 2.00000 127 -9.4238 2.00000 128 -9.3681 2.00000 129 -9.2757 2.00000 130 -9.1675 2.00000 131 -9.1285 2.00000 132 -9.0682 2.00000 133 -9.0492 2.00000 134 -8.9968 2.00000 135 -8.9037 2.00000 136 -8.8142 2.00000 137 -8.7715 2.00000 138 -8.7551 2.00000 139 -8.7358 2.00000 140 -8.6596 2.00000 141 -8.6492 2.00000 142 -8.4189 2.00000 143 -8.3518 2.00000 144 -8.3035 2.00000 145 -8.2343 2.00000 146 -8.1002 2.00000 147 -8.0621 2.00000 148 -8.0409 2.00000 149 -7.9792 2.00000 150 -7.8651 2.00000 151 -7.8227 2.00000 152 -7.8037 2.00000 153 -7.7559 2.00000 154 -7.7438 2.00000 155 -7.6678 2.00000 156 -7.6276 2.00000 157 -7.5829 2.00000 158 -7.5286 2.00000 159 -7.4855 2.00000 160 -7.3807 2.00000 161 -7.3481 2.00000 162 -7.3022 2.00000 163 -7.2582 2.00000 164 -7.1724 2.00000 165 -7.1505 2.00000 166 -7.1131 2.00000 167 -7.0972 2.00000 168 -7.0761 2.00000 169 -7.0743 2.00000 170 -7.0592 2.00000 171 -7.0079 2.00000 172 -6.9849 2.00000 173 -6.9705 2.00000 174 -6.9579 2.00000 175 -6.9197 2.00000 176 -6.8888 2.00000 177 -6.8663 2.00000 178 -6.8443 2.00000 179 -6.8099 2.00000 180 -6.7773 2.00000 181 -6.7680 2.00000 182 -6.7509 2.00000 183 -6.6997 2.00000 184 -6.6940 2.00000 185 -6.6438 2.00000 186 -6.6397 2.00000 187 -6.6118 2.00000 188 -6.5932 2.00000 189 -6.5429 2.00000 190 -6.5264 2.00000 191 -6.4768 2.00000 192 -6.4314 2.00000 193 -6.4115 2.00000 194 -6.3916 2.00000 195 -6.3523 2.00000 196 -6.3310 2.00000 197 -6.3299 2.00000 198 -6.3107 2.00000 199 -6.2925 2.00000 200 -6.2465 2.00000 201 -6.2240 2.00000 202 -6.1796 2.00000 203 -6.1460 2.00000 204 -6.1335 2.00000 205 -6.1027 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---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 904.81754 904.81754 904.81754 Ewald -3872.02022 55.64391 -3021.74957 -189.05688 2244.01724 1105.18345 Hartree 5967.82940 9618.13044 6477.10733 -314.94059 1142.11472 200.28617 E(xc) -2773.16122 -2774.79903 -2772.60964 1.01357 5.77505 4.85791 Local -10738.21875-18402.28444-12151.48833 531.15409 -3315.21140 -1226.48041 n-local -1260.43867 -1259.16998 -1258.31130 -8.08292 -0.06729 -5.16647 augment 137.07872 139.22176 140.74935 -0.37349 2.30534 0.26439 Kinetic 11617.83601 11704.37623 11664.30906 -18.50328 -80.02573 -74.43501 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -16.2771801 -14.0635694 -17.1755700 1.2105086 -1.0920620 4.5100270 in kB -10.7224094 -9.2642183 -11.3142136 0.7974089 -0.7193836 2.9709296 external PRESSURE = -10.4336138 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.403385510 13.470739210 13.470739210 0.074608016 0.074234976 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.485E+02 -.131E+02 -.759E+02 0.521E+02 0.143E+02 0.781E+02 -.355E+01 -.115E+01 -.226E+01 0.693E-03 0.123E-03 0.755E-03 -.561E+02 0.699E+02 -.960E+02 0.567E+02 -.706E+02 0.965E+02 -.533E+00 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.4442633E-03 (-0.4950679E-01) number of electron 692.0000065 magnetization augmentation part 29.5199051 magnetization free energy = -0.142843881164E+04 energy without entropy= -0.142848746991E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 2) --------------------------------------- eigenvalue-minimisations : 1044 total energy-change (2. order) :-0.9322788E-03 (-0.1207411E-02) number of electron 692.0000065 magnetization augmentation part 29.5177352 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8821 0.8821 free energy = -0.142843974392E+04 energy without entropy= -0.142848819225E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 3) --------------------------------------- eigenvalue-minimisations : 1068 total energy-change (2. order) : 0.8019386E-04 (-0.4295511E-04) number of electron 692.0000065 magnetization augmentation part 29.5182533 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3267 0.9907 1.6627 free energy = -0.142843966373E+04 energy without entropy= -0.142848819541E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 4) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) : 0.2358765E-04 (-0.1702781E-04) number of electron 692.0000065 magnetization augmentation part 29.5188907 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3252 2.2077 0.8840 0.8840 free energy = -0.142843964014E+04 energy without entropy= -0.142848804855E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 5) --------------------------------------- eigenvalue-minimisations : 804 total energy-change (2. order) : 0.5566253E-06 (-0.3638415E-05) number of electron 692.0000065 magnetization augmentation part 29.5188907 magnetization free energy = -0.142843963958E+04 energy without entropy= -0.142848810977E+04 -------------------------------------------------------------------------------------------------------- average 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-------------------------------------------------------------------------------------- Alpha Z 904.81754 904.81754 904.81754 Ewald -3871.39545 50.70560 -3020.63923 -189.79038 2244.41335 1105.65788 Hartree 5967.74975 9615.25560 6476.97607 -315.37886 1142.18164 200.57599 E(xc) -2773.13783 -2774.79679 -2772.59468 1.01280 5.77552 4.85892 Local -10738.58136-18394.88424-12152.14249 532.26029 -3315.65076 -1227.12179 n-local -1260.39537 -1259.17618 -1258.38190 -8.09250 -0.06230 -5.14213 augment 137.08870 139.25082 140.76931 -0.37172 2.30680 0.25938 Kinetic 11616.89150 11704.85081 11664.47899 -18.40740 -80.07257 -74.59397 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -16.9625226 -13.9768202 -16.7163839 1.2322281 -1.1083154 4.4942818 in kB -11.1738711 -9.2070732 -11.0117300 0.8117164 -0.7300903 2.9605576 external PRESSURE = -10.4642247 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are 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0.444E+02 -.389E+02 -.211E+02 -.494E+01 0.294E+01 0.465E+00 0.113E-02 -.504E-03 -.971E-03 0.559E+02 0.231E+01 0.316E+02 -.615E+02 -.416E+01 -.360E+02 0.558E+01 0.185E+01 0.434E+01 0.109E-02 0.489E-03 0.941E-03 0.905E+01 -.181E+02 0.173E+02 -.119E+02 0.199E+02 -.222E+02 0.290E+01 -.184E+01 0.486E+01 -.942E-03 0.340E-03 -.851E-03 ----------------------------------------------------------------------------------------------- 0.887E+01 0.456E+01 0.603E+02 -.130E-12 -.593E-12 0.625E-12 -.890E+01 -.459E+01 -.603E+02 0.108E-01 -.150E-01 -.118E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.53467 5.99029 11.86468 -0.000111 -0.014063 0.008694 0.29512 6.68812 12.46415 0.000322 -0.002487 0.000069 0.38244 7.96277 11.88688 -0.000250 0.001406 -0.000909 12.70767 8.07828 10.85534 0.006899 0.012892 0.002129 1.30315 8.90754 12.32456 -0.009934 -0.010498 -0.008764 2.11273 8.48946 13.37327 0.000798 -0.005565 -0.008895 2.03835 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0.010850 -0.005656 -0.002102 7.23880 9.10633 7.21751 -0.012097 -0.017403 -0.006363 3.12227 6.15142 7.17029 -0.006884 0.014066 0.008136 1.11245 10.14283 9.28673 -0.011518 0.009106 0.001803 13.35142 12.13687 9.93474 0.002805 0.010993 0.002916 3.57898 0.32814 11.54168 0.014981 -0.004978 0.000087 4.74856 11.67859 11.03644 0.001850 -0.016780 -0.001800 13.16145 3.36643 11.21736 0.003760 0.003200 -0.006357 11.44194 3.42566 9.42266 -0.005839 0.000038 -0.003446 1.17587 5.00991 6.92217 0.004485 -0.009119 -0.002211 2.91009 4.40623 8.57979 0.012882 0.004243 -0.005346 11.76981 7.28572 3.71658 -0.005335 -0.003557 0.007973 9.68662 8.42802 8.21900 0.000048 0.004046 -0.005156 7.76189 10.64475 2.44749 -0.002606 -0.002779 0.001050 6.33678 12.54065 1.72543 -0.001924 0.009555 0.001599 7.81578 1.43237 5.00492 0.002639 0.008377 0.004373 9.25200 12.99884 5.73535 0.002387 -0.008220 0.001588 3.98209 2.70631 3.03870 -0.001826 0.005947 -0.015601 2.80958 3.45580 0.96021 0.007825 0.002792 -0.008970 5.85526 1.53916 12.04932 -0.000295 -0.002766 -0.004024 7.04379 0.85909 0.62326 -0.011019 0.005158 0.000548 11.21335 6.63000 10.33673 -0.020436 -0.008589 -0.014298 3.73756 2.87800 12.19827 -0.007542 -0.001823 -0.001905 ----------------------------------------------------------------------------------- total drift: -0.013294 -0.051729 0.026387 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4396395829 eV energy without entropy= -1428.4881097662 energy(sigma->0) = -1428.45579631 d Force = 0.1289302E-02[-0.108E-02, 0.366E-02] d Energy = 0.1276158E-02 0.131E-04 d Force = 0.3203205E+01[ 0.320E+01, 0.321E+01] d Ewald = 0.3203205E+01-0.135E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001276 1 .order -0.001289 -0.003658 0.001080 (g-gl).g = 0.620E-02 g.g = 0.620E-02 gl.gl = 0.863E-02 g(Force) = 0.620E-02 g(Stress)= 0.000E+00 ortho = 0.495E-04 gamma = 0.71832 trial = 0.58627 opt step = 0.45266 (harmonic = 0.45266) maximal distance =0.00160737 next E = -1428.439776 (d E = -0.00141) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 1) --------------------------------------- eigenvalue-minimisations : 900 total energy-change (2. order) :-0.8318161E-04 (-0.2573186E-02) number of electron 692.0000065 magnetization augmentation part 29.5181248 magnetization free energy = -0.142843972332E+04 energy without entropy= -0.142848812851E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 2) --------------------------------------- eigenvalue-minimisations : 1052 total energy-change (2. order) :-0.4448115E-04 (-0.6154616E-04) number of electron 692.0000065 magnetization augmentation part 29.5186180 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8740 0.8740 free energy = -0.142843976780E+04 energy without entropy= -0.142848822559E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 3) --------------------------------------- eigenvalue-minimisations : 628 total energy-change (2. order) : 0.4903653E-05 (-0.2220720E-05) number of electron 692.0000065 magnetization augmentation part 29.5186180 magnetization free energy = -0.142843976290E+04 energy without entropy= -0.142848819972E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.0984 2 -55.1830 3 -55.2036 4 -57.1197 5 -55.0488 6 -55.2527 7 -55.2680 8 -55.1535 9 -57.1914 10 -57.2147 11 -55.3073 12 -54.3902 13 -54.2749 14 -55.8241 15 -54.3286 16 -54.4442 17 -55.6359 18 -54.2148 19 -54.3181 20 -55.3609 21 -54.3719 22 -54.2074 23 -57.3817 24 -55.4915 25 -55.4886 26 -57.4263 27 -55.3903 28 -55.4962 29 -55.4619 30 -55.3082 31 -57.3598 32 -57.4039 33 -55.2728 34 -54.0761 35 -54.0306 36 -55.3855 37 -53.8312 38 -54.0973 39 -55.5304 40 -54.0965 41 -54.2668 42 -55.2145 43 -54.2287 44 -54.0905 45 -57.2679 46 -55.2932 47 -55.3721 48 -57.2574 49 -55.2393 50 -55.4405 51 -55.2125 52 -55.1585 53 -56.9008 54 -57.4451 55 -55.3306 56 -54.1635 57 -54.2538 58 -55.6546 59 -54.1359 60 -54.2334 61 -55.9345 62 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FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 904.81754 904.81754 904.81754 Ewald -3871.53782 51.83024 -3020.89276 -189.62327 2244.32247 1105.54950 Hartree 5967.75309 9615.96646 6477.02030 -315.27216 1142.19295 200.48223 E(xc) -2773.14341 -2774.79739 -2772.59811 1.01286 5.77551 4.85867 Local -10738.48250-18396.63439-12152.00196 532.00447 -3315.57874 -1226.94765 n-local -1260.40550 -1259.17757 -1258.36905 -8.08597 -0.06375 -5.14695 augment 137.08603 139.24356 140.76445 -0.37282 2.30646 0.26065 Kinetic 11617.10341 11704.74313 11664.44863 -18.43662 -80.05807 -74.55671 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -16.8091525 -14.0084255 -16.8109619 1.2264935 -1.1031656 4.4997414 in kB -11.0728402 -9.2278928 -11.0740322 0.8079388 -0.7266979 2.9641541 external 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0.003884 -0.005417 -0.022760 8.79598 4.02908 2.26067 -0.007818 0.006360 0.013147 7.73124 4.71286 2.85221 0.001360 0.000147 -0.009674 7.60433 4.75401 4.23834 -0.007123 -0.001646 0.005415 8.54490 4.09172 5.03972 -0.001278 0.002641 -0.017133 9.60335 3.40461 4.46018 -0.003374 0.004598 0.008497 5.37820 5.37836 5.40727 -0.043869 -0.053361 -0.020331 5.10674 6.51838 6.35594 -0.005175 0.005642 -0.002091 6.21606 7.37302 6.34347 -0.004221 -0.004442 -0.012087 7.15464 6.88608 5.31141 -0.013478 0.000194 -0.004651 6.36631 8.45264 7.20983 -0.003899 0.011168 0.013553 5.29962 8.65883 8.07212 0.003403 -0.003949 -0.001172 4.14486 7.87444 8.03402 0.000660 0.006603 0.009982 4.01625 6.77108 7.18762 -0.003838 -0.007063 -0.007031 3.14499 8.49842 8.94545 0.033524 0.017128 0.000608 5.10486 9.75775 9.04732 0.016008 0.030975 0.019458 3.04827 10.79001 10.01872 -0.008293 -0.009468 0.000245 1.68537 10.94508 9.74450 0.015840 -0.004155 0.007511 1.01739 12.11439 10.09569 -0.000438 0.015170 0.012271 1.72427 13.19225 10.63716 -0.002330 0.032637 0.011178 3.05306 12.99504 11.02611 -0.021539 -0.001577 -0.004942 3.70905 11.79776 10.74320 0.001664 -0.013743 0.002632 1.49004 3.64770 10.05646 -0.031907 0.005485 -0.032807 0.09097 3.06933 10.20739 -0.005406 -0.023821 -0.006902 12.49851 3.59314 9.21847 0.023788 -0.004735 0.019220 12.89870 4.30432 8.13936 0.002031 -0.005538 -0.008123 0.90363 4.53092 7.86300 -0.001019 -0.005337 0.001141 1.85809 4.18930 8.75761 0.008920 -0.002414 0.007884 11.01822 5.87177 7.92854 0.001544 -0.006704 -0.021077 10.81557 6.99831 7.01388 0.001214 -0.001261 0.002771 11.45984 6.71121 5.80129 -0.002907 -0.001168 0.002518 12.24282 5.46513 5.98770 -0.009649 -0.007539 0.012238 11.33749 7.53594 4.68619 0.004853 0.003461 -0.002742 10.58248 8.68344 4.90228 0.009330 -0.002809 0.012851 10.06149 9.01756 6.15458 0.010388 0.000868 0.000825 10.13614 8.18253 7.25633 0.008659 -0.010854 0.005551 9.28795 10.26598 6.03030 0.009467 -0.004951 -0.014381 10.05102 9.66628 3.92393 0.000141 0.007111 -0.021032 8.57360 11.69635 4.14743 0.000974 -0.006847 -0.003881 7.78256 11.58333 3.00030 -0.002282 0.015696 0.010309 6.99064 12.65489 2.58862 0.003308 0.003942 0.005729 6.99543 0.36954 3.33808 -0.006098 0.019782 0.002132 7.83161 0.49569 4.45214 0.000920 -0.006721 -0.005344 8.62273 12.90570 4.85251 0.000851 -0.004607 0.000833 5.55486 1.72964 1.94210 -0.005200 0.007267 0.014617 4.36796 2.45959 2.04822 0.012067 -0.004926 -0.002532 3.72851 2.87186 0.88258 -0.014953 0.010893 -0.001692 4.25461 2.55139 13.09805 0.004379 -0.005895 0.001511 5.43760 1.81673 13.01711 -0.015445 0.006776 0.002940 6.10816 1.41196 0.69956 -0.004184 0.003783 0.006076 11.99537 6.88302 10.94876 -0.007031 -0.010770 0.007341 3.38456 8.49163 1.83848 0.003509 -0.007774 0.005122 6.15757 2.14996 8.83059 0.024085 -0.006719 0.011894 8.35918 7.44125 12.36241 -0.005093 0.000653 0.009468 13.32377 13.01528 4.39432 0.005292 0.005721 0.010442 12.21721 1.05328 10.90239 0.056866 0.027653 -0.005717 6.68455 5.63450 4.89422 -0.001946 0.005834 -0.010337 3.74843 9.66472 9.48397 0.013214 -0.000502 0.004621 11.98217 5.03320 7.33309 -0.014874 -0.007425 -0.010884 9.26322 10.57739 4.66755 -0.010809 0.009034 0.022520 3.76137 11.09556 6.71841 -0.001984 0.002043 -0.005141 12.11218 4.86782 12.11142 -0.015125 -0.002199 -0.013009 12.46628 8.98581 10.07178 -0.015602 -0.008046 -0.008814 3.08445 6.24107 2.44340 0.000675 0.020729 0.002303 3.30846 10.49255 0.60675 0.012070 0.001645 0.008574 12.19771 11.47843 12.63989 0.013185 0.020974 0.025015 7.72790 1.04583 10.18627 -0.024032 0.040577 0.003476 4.76992 3.82584 7.97073 -0.000516 -0.002501 -0.021542 9.71692 5.74422 13.28566 0.002869 0.007821 0.010943 6.44737 8.42054 11.39766 -0.011181 -0.010800 -0.012516 10.88529 2.76535 2.61605 0.010135 -0.017793 -0.031623 11.88692 11.28167 5.05011 0.016657 0.014247 0.007119 1.50126 1.27722 4.57551 -0.000509 -0.007257 0.004008 10.28898 13.30913 10.31347 -0.088728 -0.041062 0.008577 2.25013 3.72217 11.02787 0.035442 0.009827 0.013018 1.23171 1.01464 10.84009 0.011337 -0.048575 -0.021228 4.68056 4.42667 5.11947 0.028262 0.074092 0.028896 8.14802 7.44524 4.86762 -0.016753 -0.014882 -0.014038 2.00671 8.09756 9.15739 -0.026065 -0.001384 0.015228 5.91697 10.59989 9.38617 -0.036604 -0.058633 -0.032777 6.17054 1.44280 3.14672 0.001688 0.000849 -0.019259 10.46659 5.66672 9.00855 -0.019899 -0.002406 -0.008657 12.99388 4.90198 5.21109 0.000865 -0.011903 -0.004095 8.73411 10.88512 6.93559 -0.001119 0.010748 0.006479 10.19188 9.68527 2.71578 0.003707 -0.005251 0.019477 1.34367 9.91599 11.91765 0.003876 -0.016193 0.010012 1.03650 5.26530 0.46766 0.002358 0.009819 -0.000455 5.20654 10.36485 2.40935 -0.001799 0.001748 0.016536 5.36277 11.62894 4.54374 -0.005940 -0.004534 0.006762 2.20131 9.20801 6.19244 -0.013467 -0.003205 0.005132 2.05771 7.93265 4.05996 -0.005801 -0.002369 0.000371 6.47105 11.56540 6.70088 0.000395 0.013034 0.006166 7.49461 0.08867 7.70812 -0.013046 0.000821 0.004244 3.58439 1.72719 8.49763 -0.000469 -0.011552 -0.004107 2.55527 13.14824 7.49557 0.004876 -0.001077 0.002762 5.33761 6.19553 9.68435 0.005045 -0.011124 -0.005109 8.89817 3.29826 11.86258 -0.000155 0.010044 0.009251 10.23766 7.69422 0.77809 0.001539 0.010763 -0.000330 11.97878 9.43397 0.85149 0.007342 0.013846 -0.007204 10.09376 11.48487 11.04099 0.002009 -0.003323 -0.007603 8.35653 9.73789 10.93334 0.000122 -0.012799 -0.000985 1.24953 11.84614 0.10152 0.006304 0.007547 0.020621 1.81442 12.53593 2.42476 0.000083 -0.001217 0.005770 11.01286 13.06879 3.25087 0.003298 -0.004341 -0.010612 10.45180 12.27806 0.97577 0.012374 0.002973 0.002278 1.47591 1.84099 7.60621 -0.008824 -0.008806 -0.005307 10.86330 12.21835 7.70907 -0.002165 -0.001941 0.002077 9.75043 1.11314 11.93794 0.002535 0.006062 0.018941 9.10485 1.89054 0.71336 0.018262 0.001288 -0.002222 13.22808 2.68272 1.64483 0.012862 -0.006609 -0.012858 0.49711 1.85701 12.88421 0.002952 -0.003989 -0.011043 8.92700 4.06697 1.18283 0.006010 -0.005955 -0.001932 7.01501 5.24984 2.22799 0.002921 -0.003568 0.012600 8.45456 4.14033 6.12728 -0.007081 0.003195 -0.001183 10.35145 2.89890 5.07213 0.010255 -0.005052 -0.003433 7.23857 9.10641 7.21774 -0.009810 -0.017595 -0.008331 3.12254 6.15124 7.17008 -0.006365 0.015955 0.009436 1.11263 10.14257 9.28665 -0.010259 0.012765 0.003616 13.35161 12.13675 9.93476 0.002836 0.010856 0.002747 3.57883 0.32838 11.54176 0.013252 -0.008571 -0.001806 4.74833 11.67878 11.03639 0.001495 -0.016197 -0.001623 13.16151 3.36643 11.21734 0.002382 0.003036 -0.004043 11.44220 3.42567 9.42269 -0.008223 0.000157 -0.003654 1.17579 5.01013 6.92194 0.002921 -0.012680 0.005485 2.90966 4.40618 8.57974 0.019546 0.004869 -0.004485 11.76978 7.28589 3.71661 -0.004160 -0.005205 0.006697 9.68670 8.42786 8.21897 -0.000940 0.005427 -0.004337 7.76194 10.64466 2.44741 -0.002760 -0.000467 0.002313 6.33682 12.54051 1.72541 -0.001518 0.009716 0.002424 7.81574 1.43238 5.00493 0.002738 0.007444 0.003852 9.25187 12.99901 5.73522 0.003328 -0.009029 0.002529 3.98216 2.70620 3.03885 -0.001718 0.005891 -0.015721 2.80978 3.45556 0.96027 0.005504 0.004363 -0.008488 5.85523 1.53921 12.04915 -0.000760 -0.002271 0.000704 7.04375 0.85913 0.62321 -0.011455 0.005452 0.001599 11.21349 6.63009 10.33682 -0.017540 -0.007770 -0.012071 3.73766 2.87804 12.19812 -0.006923 -0.002308 0.000566 ----------------------------------------------------------------------------------- total drift: -0.016322 -0.050916 0.024092 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4397628986 eV energy without entropy= -1428.4881997218 energy(sigma->0) = -1428.45590851 d Force = 0.1268280E-03[ 0.760E-05, 0.246E-03] d Energy = 0.1233157E-03 0.351E-05 d Force =-0.7287552E+00[-0.729E+00,-0.728E+00] d Ewald =-0.7287550E+00-0.174E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 1) --------------------------------------- eigenvalue-minimisations : 900 total energy-change (2. order) : 0.1609816E-03 (-0.4864656E-01) number of electron 692.0000065 magnetization augmentation part 29.5210698 magnetization free energy = -0.142843960682E+04 energy without entropy= -0.142848814131E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 2) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) :-0.1041856E-02 (-0.1275143E-02) number of electron 692.0000065 magnetization augmentation part 29.5197275 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9105 0.9105 free energy = -0.142844064868E+04 energy without entropy= -0.142848917397E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 3) --------------------------------------- eigenvalue-minimisations : 1052 total energy-change (2. order) : 0.5705006E-04 (-0.4023351E-04) number of electron 692.0000065 magnetization augmentation part 29.5203037 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3229 1.0478 1.5980 free energy = -0.142844059163E+04 energy without entropy= -0.142848923345E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 4) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) : 0.9203904E-05 (-0.1299962E-04) number of electron 692.0000065 magnetization augmentation part 29.5207147 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3588 2.2312 0.9225 0.9225 free energy = -0.142844058242E+04 energy without entropy= -0.142848926819E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 5) --------------------------------------- eigenvalue-minimisations : 812 total energy-change (2. order) :-0.1035958E-05 (-0.3115796E-05) number of electron 692.0000065 magnetization augmentation part 29.5207147 magnetization free energy = -0.142844058346E+04 energy without entropy= -0.142848937628E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.0975 2 -55.1826 3 -55.2030 4 -57.1190 5 -55.0475 6 -55.2524 7 -55.2675 8 -55.1525 9 -57.1924 10 -57.2154 11 -55.3061 12 -54.3891 13 -54.2734 14 -55.8239 15 -54.3279 16 -54.4441 17 -55.6367 18 -54.2135 19 -54.3182 20 -55.3613 21 -54.3715 22 -54.2075 23 -57.3796 24 -55.4908 25 -55.4886 26 -57.4247 27 -55.3909 28 -55.4959 29 -55.4622 30 -55.3091 31 -57.3587 32 -57.4030 33 -55.2750 34 -54.0772 35 -54.0324 36 -55.3873 37 -53.8326 38 -54.0995 39 -55.5317 40 -54.0960 41 -54.2678 42 -55.2154 43 -54.2293 44 -54.0898 45 -57.2666 46 -55.2951 47 -55.3744 48 -57.2568 49 -55.2428 50 -55.4441 51 -55.2171 52 -55.1615 53 -56.9028 54 -57.4493 55 -55.3343 56 -54.1652 57 -54.2542 58 -55.6585 59 -54.1372 60 -54.2370 61 -55.9374 62 -54.3405 63 -54.5178 64 -55.3584 65 -54.6281 66 -54.4714 67 -57.1729 68 -55.3508 69 -55.3546 70 -57.2412 71 -55.1950 72 -55.2969 73 -55.3440 74 -55.2741 75 -57.2833 76 -57.1322 77 -55.2660 78 -54.1271 79 -54.1852 80 -55.7101 81 -54.0928 82 -54.1496 83 -56.4081 84 -54.9806 85 -54.9855 86 -55.9976 87 -55.1417 88 -54.5754 89 -57.8302 90 -55.5584 91 -55.5636 92 -57.6751 93 -55.3706 94 -55.3989 95 -55.3800 96 -55.3613 97 -57.3076 98 -57.2528 99 -55.4064 100 -54.5036 101 -54.3934 102 -55.8218 103 -54.2737 104 -54.4824 105 -55.4203 106 -53.7473 107 -53.8124 108 -53.6092 109 -53.9414 110 -54.0095 111 -70.2229 112 -70.5701 113 -70.8667 114 -70.8309 115 -70.6458 116 -70.5271 117 -70.5517 118 -70.6526 119 -71.1495 120 -70.7606 121 -77.2185 122 -75.7961 123 -75.7655 124 -75.8987 125 -75.9571 126 -76.8185 127 -76.0552 128 -76.1485 129 -76.1015 130 -76.1079 131 -77.2614 132 -76.0483 133 -75.8922 134 -75.4802 135 -75.7148 136 -77.1567 137 -75.8101 138 -75.9787 139 -75.9698 140 -75.8442 141 -77.0958 142 -76.6559 143 -76.3990 144 -76.0247 145 -75.9479 146 -37.9099 147 -38.0616 148 -37.5779 149 -37.5914 150 -37.7149 151 -37.7252 152 -37.4387 153 -37.4735 154 -37.7195 155 -37.6194 156 -38.3693 157 -38.1741 158 -37.2399 159 -37.3733 160 -36.9101 161 -37.2384 162 -37.2905 163 -37.3843 164 -37.5408 165 -37.4048 166 -38.2458 167 -38.0812 168 -37.2125 169 -37.6820 170 -37.3695 171 -37.3976 172 -37.5806 173 -37.6843 174 -37.9986 175 -37.8312 176 -38.1422 177 -38.2339 178 -37.2308 179 -37.6429 180 -37.3326 181 -37.1672 182 -37.8212 183 -38.0663 184 -38.1547 185 -37.6984 186 -38.2903 187 -38.3254 188 -37.6648 189 -37.7094 190 -37.5606 191 -37.7805 192 -36.8407 193 -37.0086 194 -37.3020 195 -37.5440 196 -39.8065 197 -36.7716 E-fermi : -0.3443 XC(G=0): -7.3932 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9498 2.00000 2 -22.6478 2.00000 3 -22.6215 2.00000 4 -22.5917 2.00000 5 -22.5875 2.00000 6 -22.5352 2.00000 7 -22.5330 2.00000 8 -22.4996 2.00000 9 -22.4184 2.00000 10 -22.3996 2.00000 11 -22.3654 2.00000 12 -22.3531 2.00000 13 -22.3108 2.00000 14 -22.2522 2.00000 15 -22.1786 2.00000 16 -22.0626 2.00000 17 -22.0373 2.00000 18 -21.9389 2.00000 19 -21.8822 2.00000 20 -21.8500 2.00000 21 -21.8414 2.00000 22 -21.8274 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-0.014452 -0.005344 -0.008437 3.08475 6.24182 2.44439 0.006889 -0.009934 0.023259 3.30941 10.49268 0.60762 0.011133 0.001179 0.006793 12.19810 11.47921 12.64097 -0.002077 -0.003902 -0.024441 7.72712 1.04723 10.18713 0.009213 -0.023700 0.020430 4.77070 3.82521 7.97011 0.019087 -0.009796 -0.004911 9.71658 5.74518 13.28579 -0.024528 0.014527 -0.007115 6.44693 8.41917 11.39682 0.001306 -0.016836 -0.006034 10.88525 2.76447 2.61464 -0.006851 0.007648 0.032626 11.88793 11.28251 5.05047 0.003859 -0.008780 0.000597 1.50144 1.27696 4.57578 0.003614 -0.003580 0.001348 10.28765 13.30834 10.31341 0.049482 0.021180 -0.021185 2.25149 3.72275 11.02731 0.000034 0.006412 -0.020766 1.23203 1.01353 10.83862 -0.008080 0.011818 -0.002852 4.68050 4.42876 5.12053 -0.066972 -0.057718 -0.012678 8.14716 7.44419 4.86667 0.000375 0.003540 -0.018535 2.00672 8.09829 9.15809 0.015695 0.009239 0.006307 5.91661 10.59786 9.38450 0.035169 0.028100 0.008858 6.17064 1.44321 3.14597 0.008505 0.003441 0.011078 10.46532 5.66702 9.00749 -0.007289 -0.010650 -0.017450 12.99370 4.90151 5.21131 -0.012621 -0.005402 0.009351 8.73431 10.88545 6.93565 0.006647 0.001781 -0.004063 10.19205 9.68510 2.71653 0.007012 -0.003071 -0.017083 1.34400 9.91554 11.91813 0.000407 -0.013336 0.004663 1.03661 5.26560 0.46779 -0.000310 0.004999 -0.000708 5.20674 10.36516 2.41007 0.000762 0.001971 0.013513 5.36300 11.62909 4.54392 0.000123 0.005275 0.010787 2.20063 9.20777 6.19243 -0.012281 0.000259 0.008259 2.05730 7.93261 4.06013 -0.002500 -0.000297 -0.000135 6.47153 11.56649 6.70138 0.003242 -0.002016 0.000595 7.49489 0.08879 7.70855 0.004158 0.001259 0.004696 3.58408 1.72613 8.49723 -0.006409 0.008455 0.006673 2.55489 13.14811 7.49576 -0.011134 -0.003872 0.002884 5.33734 6.19502 9.68353 0.002898 -0.002617 -0.003683 8.89846 3.29894 11.86348 0.002634 0.001275 0.008497 10.23777 7.69511 0.77786 0.001491 0.012332 -0.002099 11.97967 9.43499 0.85130 0.006150 0.009650 -0.004472 10.09387 11.48418 11.04084 0.004864 -0.001803 -0.007378 8.35619 9.73680 10.93307 0.003150 -0.006450 -0.001582 1.25048 11.84658 0.10270 0.013802 0.002534 0.005686 1.81551 12.53583 2.42515 0.005036 -0.000475 0.009217 11.01258 13.06855 3.25004 -0.005345 0.000945 0.006059 10.45189 12.27827 0.97588 -0.001947 0.001898 -0.005468 1.47620 1.84098 7.60551 -0.005748 -0.004369 0.001175 10.86312 12.21833 7.70945 -0.014930 -0.014544 -0.003239 9.74988 1.11337 11.93908 -0.014152 -0.004218 -0.002006 9.10473 1.89049 0.71333 -0.001062 0.001364 0.007443 13.22901 2.68218 1.64380 0.009528 -0.005017 -0.008697 0.49812 1.85684 12.88367 -0.004127 -0.004795 -0.014121 8.92713 4.06666 1.18332 0.007527 -0.005824 -0.003530 7.01449 5.25013 2.22869 0.001321 -0.001500 0.000445 8.45405 4.14056 6.12676 -0.005585 0.002888 -0.000146 10.35218 2.89859 5.07166 0.006389 -0.003024 0.000246 7.23905 9.10570 7.21679 -0.003741 -0.004156 0.000600 3.12151 6.15224 7.17100 -0.014246 0.003001 0.003197 1.11180 10.14374 9.28699 -0.010101 0.000978 -0.001325 13.35108 12.13740 9.93476 0.002289 0.009915 0.003452 3.57966 0.32738 11.54148 0.011965 -0.003294 -0.000803 4.74911 11.67775 11.03652 0.001844 -0.015496 -0.000719 13.16137 3.36650 11.21732 0.008361 0.002249 -0.013142 11.44116 3.42563 9.42251 0.020699 0.002014 -0.004489 1.17615 5.00910 6.92281 0.008910 0.001634 -0.024162 2.91157 4.40644 8.57979 -0.013054 -0.000817 -0.001994 11.76977 7.28520 3.71668 -0.004787 -0.000729 0.003238 9.68641 8.42852 8.21895 0.002616 -0.000851 -0.005252 7.76172 10.64494 2.44771 -0.003422 0.004683 0.004831 6.33667 12.54120 1.72553 -0.000127 0.007670 0.002683 7.81594 1.43256 5.00500 0.003477 -0.001201 -0.000378 9.25237 12.99824 5.73570 -0.001899 -0.005645 -0.002315 3.98189 2.70670 3.03797 -0.002311 0.005604 -0.009752 2.80926 3.45644 0.95986 -0.000534 0.007363 -0.007485 5.85530 1.53900 12.04970 -0.003382 -0.001302 -0.008464 7.04358 0.85914 0.62341 -0.004713 0.001951 -0.002054 11.21261 6.62961 10.33623 -0.012129 -0.007080 -0.007287 3.73717 2.87786 12.19861 -0.005881 -0.002487 -0.005447 ----------------------------------------------------------------------------------- total drift: -0.010355 -0.053429 0.027174 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4405834583 eV energy without entropy= -1428.4893762794 energy(sigma->0) = -1428.45684773 d Force = 0.8276624E-03[-0.964E-03, 0.262E-02] d Energy = 0.8205597E-03 0.710E-05 d Force = 0.4461700E+00[ 0.441E+00, 0.451E+00] d Ewald = 0.4461700E+00 0.357E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000821 1 .order -0.000828 -0.002619 0.000964 (g-gl).g = 0.507E-02 g.g = 0.502E-02 gl.gl = 0.620E-02 g(Force) = 0.502E-02 g(Stress)= 0.000E+00 ortho =-0.569E-04 gamma = 0.81704 trial = 0.52700 opt step = 0.38524 (harmonic = 0.38524) maximal distance =0.00153009 next E = -1428.440720 (d E = -0.00096) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 1) --------------------------------------- eigenvalue-minimisations : 900 total energy-change (2. order) :-0.6060561E-04 (-0.3517013E-02) number of electron 692.0000065 magnetization augmentation part 29.5197647 magnetization free energy = -0.142844064303E+04 energy without entropy= -0.142848942313E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 2) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) :-0.7193207E-04 (-0.9139961E-04) number of electron 692.0000065 magnetization augmentation part 29.5201412 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8907 0.8907 free energy = -0.142844071496E+04 energy without entropy= -0.142848953011E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 3) --------------------------------------- eigenvalue-minimisations : 756 total energy-change (2. order) : 0.4832778E-05 (-0.2952662E-05) number of electron 692.0000065 magnetization augmentation part 29.5201412 magnetization free energy = -0.142844071013E+04 energy without entropy= -0.142848951289E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.0978 2 -55.1825 3 -55.2030 4 -57.1191 5 -55.0476 6 -55.2523 7 -55.2675 8 -55.1527 9 -57.1920 10 -57.2150 11 -55.3056 12 -54.3888 13 -54.2731 14 -55.8231 15 -54.3274 16 -54.4435 17 -55.6358 18 -54.2133 19 -54.3178 20 -55.3607 21 -54.3713 22 -54.2071 23 -57.3797 24 -55.4907 25 -55.4884 26 -57.4250 27 -55.3904 28 -55.4957 29 -55.4620 30 -55.3087 31 -57.3591 32 -57.4033 33 -55.2750 34 -54.0774 35 -54.0326 36 -55.3877 37 -53.8328 38 -54.0994 39 -55.5321 40 -54.0968 41 -54.2680 42 -55.2159 43 -54.2297 44 -54.0907 45 -57.2672 46 -55.2947 47 -55.3740 48 -57.2573 49 -55.2420 50 -55.4432 51 -55.2161 52 -55.1608 53 -56.9030 54 -57.4478 55 -55.3339 56 -54.1653 57 -54.2547 58 -55.6580 59 -54.1374 60 -54.2366 61 -55.9371 62 -54.3405 63 -54.5179 64 -55.3584 65 -54.6281 66 -54.4708 67 -57.1728 68 -55.3509 69 -55.3545 70 -57.2419 71 -55.1948 72 -55.2971 73 -55.3440 74 -55.2740 75 -57.2840 76 -57.1318 77 -55.2657 78 -54.1271 79 -54.1854 80 -55.7092 81 -54.0928 82 -54.1490 83 -56.4083 84 -54.9796 85 -54.9842 86 -55.9965 87 -55.1411 88 -54.5747 89 -57.8301 90 -55.5587 91 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-37.2105 169 -37.6801 170 -37.3700 171 -37.3967 172 -37.5813 173 -37.6833 174 -37.9991 175 -37.8309 176 -38.1405 177 -38.2318 178 -37.2300 179 -37.6419 180 -37.3327 181 -37.1653 182 -37.8220 183 -38.0681 184 -38.1525 185 -37.6997 186 -38.2900 187 -38.3256 188 -37.6661 189 -37.7098 190 -37.5617 191 -37.7808 192 -36.8412 193 -37.0069 194 -37.3020 195 -37.5435 196 -39.8064 197 -36.7720 E-fermi : -0.3446 XC(G=0): -7.3932 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9502 2.00000 2 -22.6465 2.00000 3 -22.6193 2.00000 4 -22.5904 2.00000 5 -22.5869 2.00000 6 -22.5339 2.00000 7 -22.5336 2.00000 8 -22.4993 2.00000 9 -22.4198 2.00000 10 -22.3992 2.00000 11 -22.3638 2.00000 12 -22.3522 2.00000 13 -22.3099 2.00000 14 -22.2519 2.00000 15 -22.1785 2.00000 16 -22.0616 2.00000 17 -22.0394 2.00000 18 -21.9385 2.00000 19 -21.8824 2.00000 20 -21.8485 2.00000 21 -21.8396 2.00000 22 -21.8216 2.00000 23 -21.7503 2.00000 24 -21.6925 2.00000 25 -21.4516 2.00000 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2.00000 125 -9.6635 2.00000 126 -9.5258 2.00000 127 -9.4242 2.00000 128 -9.3685 2.00000 129 -9.2768 2.00000 130 -9.1695 2.00000 131 -9.1299 2.00000 132 -9.0711 2.00000 133 -9.0513 2.00000 134 -8.9983 2.00000 135 -8.9063 2.00000 136 -8.8157 2.00000 137 -8.7730 2.00000 138 -8.7573 2.00000 139 -8.7390 2.00000 140 -8.6613 2.00000 141 -8.6499 2.00000 142 -8.4226 2.00000 143 -8.3565 2.00000 144 -8.3056 2.00000 145 -8.2378 2.00000 146 -8.0992 2.00000 147 -8.0608 2.00000 148 -8.0374 2.00000 149 -7.9766 2.00000 150 -7.8633 2.00000 151 -7.8220 2.00000 152 -7.8042 2.00000 153 -7.7546 2.00000 154 -7.7444 2.00000 155 -7.6681 2.00000 156 -7.6267 2.00000 157 -7.5837 2.00000 158 -7.5297 2.00000 159 -7.4862 2.00000 160 -7.3805 2.00000 161 -7.3479 2.00000 162 -7.3017 2.00000 163 -7.2581 2.00000 164 -7.1724 2.00000 165 -7.1518 2.00000 166 -7.1137 2.00000 167 -7.0981 2.00000 168 -7.0770 2.00000 169 -7.0752 2.00000 170 -7.0604 2.00000 171 -7.0087 2.00000 172 -6.9856 2.00000 173 -6.9722 2.00000 174 -6.9605 2.00000 175 -6.9208 2.00000 176 -6.8903 2.00000 177 -6.8669 2.00000 178 -6.8439 2.00000 179 -6.8092 2.00000 180 -6.7771 2.00000 181 -6.7680 2.00000 182 -6.7502 2.00000 183 -6.7001 2.00000 184 -6.6936 2.00000 185 -6.6423 2.00000 186 -6.6400 2.00000 187 -6.6128 2.00000 188 -6.5928 2.00000 189 -6.5434 2.00000 190 -6.5268 2.00000 191 -6.4750 2.00000 192 -6.4321 2.00000 193 -6.4125 2.00000 194 -6.3931 2.00000 195 -6.3530 2.00000 196 -6.3314 2.00000 197 -6.3297 2.00000 198 -6.3110 2.00000 199 -6.2912 2.00000 200 -6.2446 2.00000 201 -6.2244 2.00000 202 -6.1811 2.00000 203 -6.1475 2.00000 204 -6.1331 2.00000 205 -6.1031 2.00000 206 -6.0768 2.00000 207 -6.0652 2.00000 208 -6.0509 2.00000 209 -6.0035 2.00000 210 -5.9866 2.00000 211 -5.9590 2.00000 212 -5.9496 2.00000 213 -5.9033 2.00000 214 -5.8950 2.00000 215 -5.8685 2.00000 216 -5.8614 2.00000 217 -5.8441 2.00000 218 -5.8192 2.00000 219 -5.8076 2.00000 220 -5.7781 2.00000 221 -5.7509 2.00000 222 -5.7247 2.00000 223 -5.7060 2.00000 224 -5.6645 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----------------------------------------------------------------------------------- total drift: -0.015067 -0.052107 0.022863 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4407101272 eV energy without entropy= -1428.4895128862 energy(sigma->0) = -1428.45697771 d Force = 0.1300383E-03[ 0.851E-06, 0.259E-03] d Energy = 0.1266689E-03 0.337E-05 d Force =-0.1190272E+00[-0.119E+00,-0.119E+00] d Ewald =-0.1190276E+00 0.337E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 1) --------------------------------------- eigenvalue-minimisations : 900 total energy-change (2. order) :-0.2656934E-03 (-0.2262288E-01) number of electron 692.0000067 magnetization augmentation part 29.5207190 magnetization free energy = -0.142844098065E+04 energy without entropy= -0.142848980437E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 2) --------------------------------------- eigenvalue-minimisations : 1044 total energy-change (2. order) :-0.4573105E-03 (-0.5571262E-03) number of electron 692.0000067 magnetization augmentation part 29.5210767 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8949 0.8949 free energy = -0.142844143796E+04 energy without entropy= -0.142849032882E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 3) --------------------------------------- eigenvalue-minimisations : 1060 total energy-change (2. order) : 0.2821279E-04 (-0.1539871E-04) number of electron 692.0000067 magnetization augmentation part 29.5213256 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3596 1.0160 1.7032 free energy = -0.142844140975E+04 energy without entropy= -0.142849031634E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 4) --------------------------------------- eigenvalue-minimisations : 988 total energy-change (2. order) : 0.5065740E-05 (-0.6643819E-05) number of electron 692.0000067 magnetization augmentation part 29.5213256 magnetization free energy = -0.142844140469E+04 energy without entropy= -0.142849038406E+04 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units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 904.81754 904.81754 904.81754 Ewald -3870.45166 49.81539 -3019.12247 -191.39148 2243.77932 1104.94621 Hartree 5967.58168 9614.82497 6478.85666 -316.88412 1142.10817 200.91858 E(xc) -2773.16016 -2774.83683 -2772.63343 1.01318 5.77203 4.85490 Local -10738.82788-18393.65289-12155.87271 535.37570 -3315.10345 -1226.95439 n-local -1260.34722 -1259.31510 -1258.51160 -8.10047 -0.07532 -5.12910 augment 137.07179 139.27025 140.78990 -0.37222 2.31242 0.25788 Kinetic 11615.90619 11705.64705 11665.18407 -18.37915 -79.90151 -74.54713 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -17.4097265 -13.4296117 -16.4920318 1.2614355 -1.1083418 4.3469579 in kB -11.4684616 -8.8466058 -10.8639406 0.8309564 -0.7301077 2.8635097 external PRESSURE = -10.3930026 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.403385510 13.470739210 13.470739210 0.074608016 0.074234976 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.488E+02 -.132E+02 -.761E+02 0.523E+02 0.143E+02 0.784E+02 -.355E+01 -.115E+01 -.226E+01 -.307E-03 -.240E-02 0.165E-02 -.561E+02 0.700E+02 -.960E+02 0.566E+02 -.706E+02 0.966E+02 -.529E+00 0.648E+00 -.582E+00 -.639E-03 -.353E-03 0.384E-03 -.522E+02 -.251E+02 -.194E+02 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11.49163 12.34976 1.29374 -0.005930 0.006131 0.007146 12.49539 12.31757 5.29048 -0.006221 0.004921 0.007962 12.54670 13.03231 6.57074 0.010316 0.006251 -0.013051 0.19439 0.48506 6.50385 -0.011633 -0.002941 0.007100 0.67530 0.53799 5.07882 0.000363 0.004430 0.016823 0.61331 1.17671 7.63750 -0.003706 0.000985 -0.000520 13.24968 0.96856 8.78758 -0.010395 0.006788 -0.010820 12.08758 0.20187 8.76425 0.002852 0.009817 0.001121 11.72394 12.88816 7.67615 -0.008084 0.007341 0.007152 11.39418 0.30577 10.06061 0.013455 0.006637 -0.008158 0.04628 1.49516 10.20172 0.024038 0.007926 -0.010285 11.86444 1.47353 12.21847 0.011110 -0.004389 -0.020334 10.51524 1.48606 12.61723 0.015202 -0.002079 0.008511 10.15240 1.92975 0.41676 0.004408 -0.011994 -0.018679 11.12767 2.39270 1.30113 0.000327 0.004840 0.004068 12.47190 2.36274 0.92510 0.013423 -0.007403 -0.004513 12.84325 1.89383 13.13902 -0.003775 -0.001883 0.009307 9.74149 3.38288 3.06420 -0.004682 -0.000582 -0.004007 8.79592 4.02923 2.26103 0.010080 -0.006603 -0.004839 7.73129 4.71291 2.85178 -0.005598 0.002599 0.006446 7.60415 4.75382 4.23775 -0.008027 0.000768 0.006773 8.54497 4.09181 5.03900 -0.001335 0.000695 -0.000447 9.60380 3.40446 4.46025 0.004463 0.000106 -0.015621 5.37778 5.37943 5.40722 -0.031749 -0.033942 -0.010495 5.10628 6.51905 6.35608 0.001800 0.000873 -0.013154 6.21568 7.37348 6.34306 -0.012932 -0.002508 -0.001490 7.15304 6.88576 5.31008 0.014724 0.012025 -0.000621 6.36618 8.45277 7.21042 0.001571 -0.012372 -0.018458 5.29929 8.65817 8.07225 -0.008186 -0.000174 0.008311 4.14444 7.87432 8.03442 0.005153 -0.002761 -0.000292 4.01560 6.77106 7.18754 -0.009422 0.010494 0.011904 3.14560 8.49905 8.94651 -0.007989 -0.008973 -0.003189 5.10379 9.75665 9.04750 0.019857 0.005149 -0.007053 3.04786 10.78984 10.01934 -0.000285 -0.013322 0.000434 1.68517 10.94569 9.74512 0.004132 -0.001252 0.006989 1.01713 12.11520 10.09646 -0.009651 -0.012528 -0.001536 1.72419 13.19259 10.63751 0.009563 -0.002652 -0.003720 3.05309 12.99426 11.02602 -0.000399 0.003475 0.005856 3.70941 11.79678 10.74371 0.001591 -0.000542 0.006473 1.49032 3.64868 10.05557 0.022607 -0.012259 0.023212 0.09109 3.06912 10.20714 0.008442 -0.002767 0.007750 12.49860 3.59298 9.21900 -0.011258 -0.006181 0.007724 12.89883 4.30313 8.13928 -0.006049 0.006929 -0.009026 0.90386 4.53003 7.86341 0.016251 -0.000035 -0.004814 1.85984 4.18961 8.75736 -0.023969 -0.002605 0.000997 11.01761 5.87076 7.92730 -0.006972 0.001581 -0.003136 10.81581 6.99802 7.01374 0.004173 -0.002171 -0.000167 11.46006 6.71108 5.80127 -0.001491 -0.006954 0.000548 12.24201 5.46381 5.98790 -0.006803 0.008802 0.001250 11.33800 7.53613 4.68621 0.002851 -0.005641 0.010381 10.58325 8.68366 4.90310 0.003925 0.006389 -0.004224 10.06234 9.01787 6.15524 0.007641 -0.002379 -0.000336 10.13665 8.18226 7.25682 0.001503 0.006621 -0.002643 9.28832 10.26633 6.03022 0.003127 -0.005746 0.017000 10.05110 9.66645 3.92445 0.003805 -0.000309 -0.003452 8.57350 11.69647 4.14764 -0.002680 -0.002498 0.001484 7.78224 11.58408 3.00070 0.001031 -0.002799 0.003171 6.99067 12.65560 2.58890 -0.005598 0.006982 -0.002437 6.99531 0.37040 3.33807 0.009849 0.002898 0.007386 7.83189 0.49573 4.45225 -0.002442 0.004331 -0.001578 8.62297 12.90549 4.85292 -0.002358 0.008242 0.001298 5.55468 1.73013 1.94187 -0.009308 0.005923 0.006620 4.36777 2.45990 2.04748 -0.000412 0.005211 -0.001783 3.72753 2.87265 0.88228 0.007232 -0.003507 0.002332 4.25411 2.55138 13.09827 -0.004134 -0.000202 -0.004354 5.43697 1.81681 13.01737 -0.005712 0.001014 -0.002548 6.10774 1.41227 0.69965 0.004956 -0.002047 -0.002363 11.99405 6.88235 10.94876 -0.007820 0.002049 -0.004547 3.38562 8.49140 1.83893 0.003909 0.002787 -0.001000 6.15860 2.14935 8.83022 -0.005436 0.011250 -0.004854 8.35857 7.44174 12.36344 -0.008921 0.001572 0.001364 13.32443 13.01555 4.39424 0.002546 0.002088 -0.002961 12.21804 1.05415 10.90219 -0.029848 -0.014907 -0.009937 6.68380 5.63452 4.89276 -0.017087 0.004986 0.008475 3.74861 9.66465 9.48508 -0.002406 -0.010550 -0.002648 11.98104 5.03130 7.33244 -0.001358 -0.009453 0.002489 9.26254 10.57753 4.66819 0.008353 -0.007637 -0.006323 3.76148 11.09640 6.71796 -0.008293 -0.004652 0.015174 12.11070 4.86726 12.11016 -0.006682 -0.004655 -0.004109 12.46480 8.98478 10.07114 -0.008397 -0.003463 -0.004652 3.08496 6.24197 2.44508 0.000127 0.013657 0.000026 3.30994 10.49273 0.60803 0.005580 -0.014982 0.007113 12.19825 11.47947 12.64097 -0.002197 -0.003072 -0.021306 7.72694 1.04741 10.18775 0.003529 -0.018092 0.013899 4.77125 3.82485 7.96972 0.003727 -0.002471 -0.015853 9.71608 5.74574 13.28578 0.022039 -0.004974 0.027637 6.44677 8.41844 11.39641 -0.019875 0.020686 -0.009678 10.88519 2.76426 2.61464 0.003976 0.002216 0.025551 11.88836 11.28265 5.05062 -0.003270 -0.019070 -0.007527 1.50154 1.27677 4.57591 0.018994 0.010603 -0.010879 10.28767 13.30828 10.31307 -0.008681 0.000709 0.003850 2.25207 3.72308 11.02687 -0.016733 0.002887 -0.022991 1.23203 1.01317 10.83805 -0.006959 0.030198 0.006350 4.67946 4.42873 5.12076 -0.000508 0.024967 0.009953 8.14686 7.44389 4.86599 -0.006723 0.001912 -0.011530 2.00682 8.09864 9.15849 -0.010044 -0.000068 0.009736 5.91694 10.59749 9.38403 0.004649 0.004328 0.002041 6.17083 1.44338 3.14583 0.000219 0.011299 0.004398 10.46473 5.66690 9.00684 -0.014112 -0.012875 0.001604 12.99344 4.90122 5.21151 0.009200 -0.019522 -0.015931 8.73449 10.88562 6.93562 0.001541 0.005380 0.005088 10.19224 9.68497 2.71654 0.001172 -0.000117 0.007742 1.34412 9.91509 11.91840 0.000066 -0.004997 0.000253 1.03665 5.26582 0.46781 -0.001190 -0.002492 0.002336 5.20680 10.36529 2.41060 0.000473 0.001089 0.013531 5.36303 11.62920 4.54421 -0.003517 0.000152 0.008356 2.20016 9.20769 6.19260 0.003290 0.006441 -0.009223 2.05711 7.93258 4.06018 0.013029 0.015990 0.002970 6.47171 11.56682 6.70155 0.003104 -0.002368 0.001111 7.49495 0.08885 7.70877 -0.009668 0.000726 0.003535 3.58389 1.72594 8.49722 0.000465 -0.001556 0.001269 2.55462 13.14800 7.49588 0.014862 -0.001895 0.002717 5.33735 6.19477 9.68322 0.008122 -0.006230 -0.000098 8.89858 3.29920 11.86391 -0.006010 0.005062 0.002404 10.23784 7.69563 0.77776 0.002988 0.005489 0.005068 11.98005 9.43550 0.85112 0.003792 0.007137 -0.004886 10.09400 11.48395 11.04063 0.004247 0.000962 -0.010699 8.35616 9.73633 10.93297 0.009801 -0.005498 0.003127 1.25101 11.84678 0.10323 0.007461 0.002770 0.005470 1.81588 12.53578 2.42545 -0.012005 -0.001194 0.002817 11.01243 13.06848 3.24987 0.011019 -0.004892 -0.008060 10.45196 12.27838 0.97583 0.021734 0.003586 0.000720 1.47612 1.84085 7.60532 -0.011537 -0.008097 0.001697 10.86279 12.21806 7.70951 0.005710 0.001333 -0.005936 9.74951 1.11339 11.93946 -0.010374 -0.001515 0.002858 9.10480 1.89051 0.71344 0.005004 0.001738 0.008082 13.22949 2.68192 1.64330 -0.002745 -0.008481 -0.014970 0.49832 1.85669 12.88322 -0.025772 -0.003428 -0.007354 8.92734 4.06644 1.18337 0.004198 -0.002912 -0.009380 7.01439 5.25016 2.22895 0.002671 -0.002361 0.000093 8.45378 4.14069 6.12661 -0.003657 0.001891 -0.004348 10.35255 2.89842 5.07152 0.001351 0.000436 -0.001737 7.23905 9.10533 7.21650 -0.009003 -0.006423 0.002035 3.12096 6.15264 7.17135 -0.002794 0.008031 0.001222 1.11135 10.14413 9.28708 -0.005976 0.007327 0.002502 13.35100 12.13781 9.93484 0.019126 0.009472 0.005989 3.58017 0.32702 11.54138 0.007391 -0.006276 -0.003108 4.74935 11.67711 11.03654 -0.018987 -0.010530 -0.005570 13.16150 3.36658 11.21705 0.006779 0.003708 -0.004209 11.44122 3.42567 9.42236 0.020093 0.002555 -0.004004 1.17641 5.00878 6.92264 -0.000475 -0.006721 -0.007845 2.91194 4.40653 8.57974 0.000894 0.002167 -0.004597 11.76966 7.28498 3.71680 -0.003113 -0.000969 0.000894 9.68638 8.42871 8.21882 0.002511 -0.002393 -0.002282 7.76158 10.64510 2.44789 -0.004223 0.005907 0.004375 6.33662 12.54157 1.72563 0.002193 0.007024 0.005456 7.81607 1.43263 5.00504 0.004215 0.001928 0.002461 9.25248 12.99789 5.73579 -0.004282 -0.004636 -0.005125 3.98177 2.70696 3.03748 -0.003573 0.006873 -0.000732 2.80916 3.45682 0.95957 0.004421 0.003599 -0.005637 5.85526 1.53891 12.04970 -0.006068 0.000247 0.001349 7.04338 0.85921 0.62344 -0.015535 0.008872 0.000275 11.21206 6.62931 10.33589 0.002774 -0.002815 0.004580 3.73690 2.87776 12.19864 -0.007505 -0.001404 -0.008492 ----------------------------------------------------------------------------------- total drift: -0.015509 -0.040597 0.033222 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4414046853 eV energy without entropy= -1428.4903840608 energy(sigma->0) = -1428.45773114 d Force = 0.6658951E-03[-0.531E-04, 0.138E-02] d Energy = 0.6945581E-03-0.287E-04 d Force =-0.1168759E+01[-0.117E+01,-0.117E+01] d Ewald =-0.1168760E+01 0.276E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000695 1 .order -0.000666 -0.001385 0.000053 (g-gl).g = 0.277E-02 g.g = 0.278E-02 gl.gl = 0.502E-02 g(Force) = 0.278E-02 g(Stress)= 0.000E+00 ortho =-0.600E-05 gamma = 0.55188 trial = 0.49865 opt step = 0.48024 (harmonic = 0.48024) maximal distance =0.00105118 next E = -1428.441377 (d E = -0.00067) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 1) --------------------------------------- eigenvalue-minimisations : 932 total energy-change (2. order) : 0.6711882E-05 (-0.3113987E-04) number of electron 692.0000067 magnetization augmentation part 29.5212157 magnetization free energy = -0.142844140304E+04 energy without entropy= -0.142849038429E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 2) --------------------------------------- eigenvalue-minimisations : 548 total energy-change (2. order) :-0.4899921E-06 (-0.1023776E-05) number of electron 692.0000067 magnetization augmentation part 29.5212157 magnetization free energy = -0.142844140353E+04 energy without entropy= -0.142849041695E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.0979 2 -55.1836 3 -55.2039 4 -57.1193 5 -55.0477 6 -55.2525 7 -55.2677 8 -55.1530 9 -57.1924 10 -57.2163 11 -55.3056 12 -54.3883 13 -54.2723 14 -55.8228 15 -54.3273 16 -54.4436 17 -55.6351 18 -54.2127 19 -54.3173 20 -55.3605 21 -54.3712 22 -54.2070 23 -57.3784 24 -55.4892 25 -55.4870 26 -57.4250 27 -55.3896 28 -55.4940 29 -55.4607 30 -55.3081 31 -57.3588 32 -57.4031 33 -55.2752 34 -54.0773 35 -54.0330 36 -55.3882 37 -53.8338 38 -54.0999 39 -55.5323 40 -54.0972 41 -54.2694 42 -55.2169 43 -54.2309 44 -54.0914 45 -57.2665 46 -55.2929 47 -55.3722 48 -57.2578 49 -55.2409 50 -55.4423 51 -55.2148 52 -55.1604 53 -56.9057 54 -57.4482 55 -55.3341 56 -54.1669 57 -54.2554 58 -55.6586 59 -54.1381 60 -54.2372 61 -55.9383 62 -54.3407 63 -54.5179 64 -55.3592 65 -54.6288 66 -54.4716 67 -57.1717 68 -55.3510 69 -55.3546 70 -57.2422 71 -55.1949 72 -55.2960 73 -55.3432 74 -55.2742 75 -57.2840 76 -57.1303 77 -55.2637 78 -54.1256 79 -54.1824 80 -55.7074 81 -54.0904 82 -54.1476 83 -56.4087 84 -54.9816 85 -54.9850 86 -55.9971 87 -55.1412 88 -54.5758 89 -57.8294 90 -55.5582 91 -55.5635 92 -57.6745 93 -55.3706 94 -55.3992 95 -55.3802 96 -55.3615 97 -57.3085 98 -57.2529 99 -55.4070 100 -54.5043 101 -54.3937 102 -55.8227 103 -54.2741 104 -54.4828 105 -55.4212 106 -53.7484 107 -53.8136 108 -53.6104 109 -53.9428 110 -54.0109 111 -70.2220 112 -70.5737 113 -70.8676 114 -70.8292 115 -70.6481 116 -70.5250 117 -70.5569 118 -70.6551 119 -71.1454 120 -70.7622 121 -77.2178 122 -75.7957 123 -75.7662 124 -75.8957 125 -75.9568 126 -76.8196 127 -76.0521 128 -76.1504 129 -76.1047 130 -76.1107 131 -77.2631 132 -76.0483 133 -75.8941 134 -75.4914 135 -75.7139 136 -77.1517 137 -75.8009 138 -75.9782 139 -75.9724 140 -75.8382 141 -77.0973 142 -76.6565 143 -76.4007 144 -76.0259 145 -75.9460 146 -37.9119 147 -38.0641 148 -37.5768 149 -37.5888 150 -37.7080 151 -37.7183 152 -37.4378 153 -37.4687 154 -37.7153 155 -37.6120 156 -38.3663 157 -38.1705 158 -37.2422 159 -37.3731 160 -36.9135 161 -37.2365 162 -37.2904 163 -37.3806 164 -37.5360 165 -37.4003 166 -38.2420 167 -38.0740 168 -37.2123 169 -37.6821 170 -37.3671 171 -37.3920 172 -37.5822 173 -37.6834 174 -37.9972 175 -37.8296 176 -38.1398 177 -38.2296 178 -37.2269 179 -37.6367 180 -37.3293 181 -37.1591 182 -37.8244 183 -38.0671 184 -38.1476 185 -37.7047 186 -38.2906 187 -38.3260 188 -37.6652 189 -37.7089 190 -37.5618 191 -37.7798 192 -36.8437 193 -37.0079 194 -37.3002 195 -37.5421 196 -39.8011 197 -36.7737 E-fermi : -0.3465 XC(G=0): -7.3932 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9517 2.00000 2 -22.6459 2.00000 3 -22.6220 2.00000 4 -22.5956 2.00000 5 -22.5890 2.00000 6 -22.5398 2.00000 7 -22.5377 2.00000 8 -22.5000 2.00000 9 -22.4237 2.00000 10 -22.4019 2.00000 11 -22.3618 2.00000 12 -22.3510 2.00000 13 -22.3112 2.00000 14 -22.2537 2.00000 15 -22.1775 2.00000 16 -22.0621 2.00000 17 -22.0468 2.00000 18 -21.9376 2.00000 19 -21.8862 2.00000 20 -21.8448 2.00000 21 -21.8379 2.00000 22 -21.8111 2.00000 23 -21.7577 2.00000 24 -21.6917 2.00000 25 -21.4464 2.00000 26 -20.2419 2.00000 27 -19.9150 2.00000 28 -19.8538 2.00000 29 -19.8459 2.00000 30 -19.7350 2.00000 31 -19.6973 2.00000 32 -19.6916 2.00000 33 -19.6654 2.00000 34 -19.6187 2.00000 35 -19.3377 2.00000 36 -18.1269 2.00000 37 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-0.017321 9.71610 5.74571 13.28577 0.019090 -0.002387 0.026303 6.44678 8.41848 11.39643 -0.020060 0.017323 -0.011038 10.88519 2.76428 2.61466 0.003329 0.001357 0.024333 11.88833 11.28264 5.05061 -0.001624 -0.018581 -0.006749 1.50154 1.27678 4.57590 0.019014 0.009747 -0.010054 10.28769 13.30829 10.31309 -0.007180 0.000803 0.002204 2.25203 3.72306 11.02689 -0.014261 0.003955 -0.023853 1.23203 1.01319 10.83808 -0.006149 0.027590 0.003427 4.67950 4.42871 5.12074 -0.004084 0.023235 0.010243 8.14688 7.44391 4.86602 -0.007537 0.000572 -0.013465 2.00682 8.09862 9.15847 -0.010078 0.001027 0.011036 5.91694 10.59752 9.38406 0.007070 0.004291 0.000825 6.17082 1.44337 3.14584 0.000532 0.011248 0.003838 10.46476 5.66690 9.00687 -0.015959 -0.012713 -0.000284 12.99345 4.90123 5.21150 0.008106 -0.019724 -0.014720 8.73448 10.88561 6.93562 0.002198 0.005668 0.004614 10.19224 9.68497 2.71653 0.001916 -0.000683 0.007573 1.34412 9.91511 11.91838 0.000142 -0.005320 0.000431 1.03664 5.26581 0.46781 -0.001126 -0.002135 0.002257 5.20679 10.36528 2.41057 0.000416 0.001151 0.013666 5.36303 11.62919 4.54419 -0.003486 0.000272 0.008495 2.20018 9.20770 6.19260 0.002744 0.006243 -0.008664 2.05712 7.93258 4.06018 0.012539 0.015548 0.002949 6.47170 11.56679 6.70154 0.003108 -0.002205 0.001216 7.49495 0.08885 7.70876 -0.009388 0.000802 0.003645 3.58390 1.72595 8.49722 0.000241 -0.001394 0.001394 2.55464 13.14801 7.49588 0.014191 -0.001928 0.002796 5.33735 6.19478 9.68324 0.007914 -0.006144 -0.000284 8.89857 3.29919 11.86389 -0.005730 0.005060 0.002685 10.23783 7.69560 0.77777 0.002923 0.005837 0.004849 11.98002 9.43547 0.85113 0.003833 0.007384 -0.004963 10.09399 11.48396 11.04064 0.004269 0.000764 -0.010519 8.35616 9.73636 10.93297 0.009599 -0.005634 0.003030 1.25098 11.84677 0.10320 0.007668 0.002890 0.005674 1.81586 12.53578 2.42544 -0.011459 -0.001144 0.003064 11.01244 13.06848 3.24988 0.010650 -0.004771 -0.007795 10.45196 12.27837 0.97583 0.021281 0.003564 0.000645 1.47612 1.84085 7.60533 -0.011342 -0.007936 0.001641 10.86281 12.21807 7.70950 0.005117 0.000944 -0.005801 9.74953 1.11338 11.93944 -0.010437 -0.001410 0.002987 9.10480 1.89051 0.71344 0.005055 0.001779 0.007971 13.22946 2.68193 1.64333 -0.002320 -0.008411 -0.014913 0.49830 1.85669 12.88324 -0.025126 -0.003470 -0.007587 8.92733 4.06645 1.18336 0.004290 -0.002970 -0.009146 7.01440 5.25015 2.22894 0.002648 -0.002319 0.000329 8.45380 4.14069 6.12662 -0.003773 0.001981 -0.004251 10.35253 2.89843 5.07153 0.001567 0.000337 -0.001725 7.23905 9.10536 7.21652 -0.008922 -0.006469 0.001941 3.12099 6.15262 7.17133 -0.003192 0.008026 0.001402 1.11137 10.14410 9.28707 -0.006197 0.007222 0.002381 13.35101 12.13779 9.93484 0.018551 0.009607 0.005945 3.58014 0.32704 11.54139 0.007657 -0.006165 -0.003012 4.74933 11.67714 11.03653 -0.018230 -0.010762 -0.005402 13.16149 3.36658 11.21706 0.006780 0.003675 -0.004502 11.44123 3.42566 9.42236 0.019866 0.002569 -0.004013 1.17640 5.00881 6.92264 -0.000161 -0.006543 -0.008091 2.91191 4.40652 8.57974 0.000712 0.002170 -0.004475 11.76966 7.28500 3.71680 -0.003172 -0.000984 0.001045 9.68638 8.42869 8.21883 0.002462 -0.002233 -0.002343 7.76159 10.64509 2.44788 -0.004219 0.006004 0.004503 6.33662 12.54155 1.72563 0.002120 0.007066 0.005487 7.81606 1.43262 5.00503 0.004184 0.002024 0.002514 9.25247 12.99791 5.73579 -0.004221 -0.004669 -0.005018 3.98178 2.70695 3.03751 -0.003637 0.006959 -0.000929 2.80917 3.45680 0.95959 0.004289 0.003746 -0.005666 5.85526 1.53892 12.04969 -0.005995 0.000250 0.001210 7.04339 0.85921 0.62344 -0.015397 0.008821 0.000212 11.21209 6.62933 10.33590 0.001986 -0.002989 0.004084 3.73691 2.87776 12.19864 -0.007609 -0.001292 -0.008555 ----------------------------------------------------------------------------------- total drift: -0.012627 -0.048798 0.027059 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4414035292 eV energy without entropy= -1428.4904169520 energy(sigma->0) = -1428.45774134 d Force =-0.2117300E-06[-0.238E-05, 0.196E-05] d Energy =-0.1156150E-05 0.944E-06 d Force = 0.4321356E-01[ 0.432E-01, 0.432E-01] d Ewald = 0.4321349E-01 0.655E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.2665451E-03 (-0.1634483E-01) number of electron 692.0000068 magnetization augmentation part 29.5210877 magnetization free energy = -0.142844166958E+04 energy without entropy= -0.142849067572E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 2) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) :-0.3197165E-03 (-0.3907956E-03) number of electron 692.0000068 magnetization augmentation part 29.5215697 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9310 0.9310 free energy = -0.142844198930E+04 energy without entropy= -0.142849098282E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 3) --------------------------------------- eigenvalue-minimisations : 1060 total energy-change (2. order) : 0.1657593E-04 (-0.1053725E-04) number of electron 692.0000068 magnetization augmentation part 29.5215440 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4146 1.0182 1.8110 free energy = -0.142844197272E+04 energy without entropy= -0.142849100595E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 4) --------------------------------------- eigenvalue-minimisations : 836 total energy-change (2. order) : 0.1788008E-05 (-0.3686866E-05) number of electron 692.0000068 magnetization augmentation part 29.5215440 magnetization free energy = -0.142844197094E+04 energy without entropy= -0.142849099615E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.0988 2 -55.1846 3 -55.2048 4 -57.1199 5 -55.0477 6 -55.2527 7 -55.2679 8 -55.1532 9 -57.1923 10 -57.2162 11 -55.3047 12 -54.3872 13 -54.2717 14 -55.8221 15 -54.3264 16 -54.4426 17 -55.6345 18 -54.2123 19 -54.3168 20 -55.3604 21 -54.3709 22 -54.2065 23 -57.3792 24 -55.4907 25 -55.4880 26 -57.4260 27 -55.3908 28 -55.4957 29 -55.4622 30 -55.3096 31 -57.3593 32 -57.4043 33 -55.2762 34 -54.0775 35 -54.0333 36 -55.3891 37 -53.8340 38 -54.1006 39 -55.5334 40 -54.0978 41 -54.2694 42 -55.2177 43 -54.2310 44 -54.0917 45 -57.2672 46 -55.2935 47 -55.3725 48 -57.2586 49 -55.2405 50 -55.4421 51 -55.2147 52 -55.1613 53 -56.9057 54 -57.4481 55 -55.3343 56 -54.1672 57 -54.2556 58 -55.6588 59 -54.1382 60 -54.2369 61 -55.9375 62 -54.3403 63 -54.5171 64 -55.3582 65 -54.6283 66 -54.4711 67 -57.1707 68 -55.3491 69 -55.3530 70 -57.2422 71 -55.1943 72 -55.2951 73 -55.3417 74 -55.2728 75 -57.2836 76 -57.1303 77 -55.2636 78 -54.1257 79 -54.1821 80 -55.7075 81 -54.0909 82 -54.1474 83 -56.4110 84 -54.9813 85 -54.9841 86 -55.9971 87 -55.1398 88 -54.5751 89 -57.8295 90 -55.5595 91 -55.5650 92 -57.6741 93 -55.3715 94 -55.4001 95 -55.3810 96 -55.3625 97 -57.3095 98 -57.2525 99 -55.4066 100 -54.5041 101 -54.3933 102 -55.8223 103 -54.2738 104 -54.4827 105 -55.4208 106 -53.7482 107 -53.8139 108 -53.6105 109 -53.9429 110 -54.0104 111 -70.2208 112 -70.5715 113 -70.8694 114 -70.8329 115 -70.6506 116 -70.5263 117 -70.5539 118 -70.6549 119 -71.1446 120 -70.7617 121 -77.2179 122 -75.7964 123 -75.7665 124 -75.8969 125 -75.9580 126 -76.8205 127 -76.0508 128 -76.1511 129 -76.1010 130 -76.1083 131 -77.2634 132 -76.0473 133 -75.8919 134 -75.4900 135 -75.7214 136 -77.1522 137 -75.8048 138 -75.9808 139 -75.9724 140 -75.8382 141 -77.0950 142 -76.6559 143 -76.3975 144 -76.0274 145 -75.9466 146 -37.9100 147 -38.0625 148 -37.5772 149 -37.5883 150 -37.7066 151 -37.7185 152 -37.4363 153 -37.4675 154 -37.7123 155 -37.6114 156 -38.3673 157 -38.1706 158 -37.2425 159 -37.3741 160 -36.9124 161 -37.2370 162 -37.2891 163 -37.3782 164 -37.5344 165 -37.4015 166 -38.2429 167 -38.0718 168 -37.2070 169 -37.6811 170 -37.3683 171 -37.3905 172 -37.5816 173 -37.6831 174 -37.9958 175 -37.8268 176 -38.1401 177 -38.2282 178 -37.2243 179 -37.6400 180 -37.3300 181 -37.1589 182 -37.8272 183 -38.0722 184 -38.1442 185 -37.7019 186 -38.2898 187 -38.3275 188 -37.6659 189 -37.7102 190 -37.5619 191 -37.7802 192 -36.8452 193 -37.0068 194 -37.2992 195 -37.5446 196 -39.8005 197 -36.7752 E-fermi : -0.3470 XC(G=0): -7.3932 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9487 2.00000 2 -22.6460 2.00000 3 -22.6237 2.00000 4 -22.5967 2.00000 5 -22.5890 2.00000 6 -22.5356 2.00000 7 -22.5334 2.00000 8 -22.5002 2.00000 9 -22.4177 2.00000 10 -22.4003 2.00000 11 -22.3662 2.00000 12 -22.3539 2.00000 13 -22.3120 2.00000 14 -22.2556 2.00000 15 -22.1773 2.00000 16 -22.0597 2.00000 17 -22.0374 2.00000 18 -21.9396 2.00000 19 -21.8807 2.00000 20 -21.8492 2.00000 21 -21.8383 2.00000 22 -21.8218 2.00000 23 -21.7561 2.00000 24 -21.6925 2.00000 25 -21.4641 2.00000 26 -20.2390 2.00000 27 -19.9164 2.00000 28 -19.8539 2.00000 29 -19.8455 2.00000 30 -19.7359 2.00000 31 -19.6983 2.00000 32 -19.6905 2.00000 33 -19.6659 2.00000 34 -19.6193 2.00000 35 -19.3352 2.00000 36 -18.1274 2.00000 37 -18.0633 2.00000 38 -17.9293 2.00000 39 -17.8965 2.00000 40 -17.7060 2.00000 41 -17.2443 2.00000 42 -17.0919 2.00000 43 -17.0745 2.00000 44 -16.9363 2.00000 45 -16.8607 2.00000 46 -16.8032 2.00000 47 -16.7231 2.00000 48 -16.6467 2.00000 49 -16.5496 2.00000 50 -16.3644 2.00000 51 -15.9810 2.00000 52 -15.9129 2.00000 53 -15.8193 2.00000 54 -15.7097 2.00000 55 -15.5752 2.00000 56 -15.3201 2.00000 57 -15.2390 2.00000 58 -15.2111 2.00000 59 -15.0332 2.00000 60 -14.9628 2.00000 61 -14.9444 2.00000 62 -14.7401 2.00000 63 -14.7098 2.00000 64 -14.6794 2.00000 65 -14.3794 2.00000 66 -14.3008 2.00000 67 -14.2509 2.00000 68 -14.1778 2.00000 69 -14.1535 2.00000 70 -14.1320 2.00000 71 -14.0424 2.00000 72 -13.9910 2.00000 73 -13.9454 2.00000 74 -13.9282 2.00000 75 -13.8827 2.00000 76 -13.8240 2.00000 77 -13.6670 2.00000 78 -13.6061 2.00000 79 -13.4458 2.00000 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2.00000 129 -9.2786 2.00000 130 -9.1704 2.00000 131 -9.1301 2.00000 132 -9.0722 2.00000 133 -9.0510 2.00000 134 -8.9993 2.00000 135 -8.9079 2.00000 136 -8.8168 2.00000 137 -8.7747 2.00000 138 -8.7582 2.00000 139 -8.7401 2.00000 140 -8.6626 2.00000 141 -8.6495 2.00000 142 -8.4237 2.00000 143 -8.3576 2.00000 144 -8.3056 2.00000 145 -8.2385 2.00000 146 -8.0998 2.00000 147 -8.0620 2.00000 148 -8.0375 2.00000 149 -7.9767 2.00000 150 -7.8628 2.00000 151 -7.8220 2.00000 152 -7.8057 2.00000 153 -7.7543 2.00000 154 -7.7444 2.00000 155 -7.6689 2.00000 156 -7.6274 2.00000 157 -7.5854 2.00000 158 -7.5309 2.00000 159 -7.4872 2.00000 160 -7.3819 2.00000 161 -7.3481 2.00000 162 -7.3013 2.00000 163 -7.2583 2.00000 164 -7.1720 2.00000 165 -7.1531 2.00000 166 -7.1147 2.00000 167 -7.0982 2.00000 168 -7.0774 2.00000 169 -7.0748 2.00000 170 -7.0605 2.00000 171 -7.0080 2.00000 172 -6.9864 2.00000 173 -6.9725 2.00000 174 -6.9593 2.00000 175 -6.9206 2.00000 176 -6.8901 2.00000 177 -6.8659 2.00000 178 -6.8439 2.00000 179 -6.8093 2.00000 180 -6.7769 2.00000 181 -6.7671 2.00000 182 -6.7500 2.00000 183 -6.7011 2.00000 184 -6.6932 2.00000 185 -6.6428 2.00000 186 -6.6404 2.00000 187 -6.6131 2.00000 188 -6.5936 2.00000 189 -6.5441 2.00000 190 -6.5265 2.00000 191 -6.4740 2.00000 192 -6.4318 2.00000 193 -6.4124 2.00000 194 -6.3938 2.00000 195 -6.3528 2.00000 196 -6.3320 2.00000 197 -6.3290 2.00000 198 -6.3104 2.00000 199 -6.2906 2.00000 200 -6.2440 2.00000 201 -6.2238 2.00000 202 -6.1811 2.00000 203 -6.1479 2.00000 204 -6.1325 2.00000 205 -6.1025 2.00000 206 -6.0769 2.00000 207 -6.0640 2.00000 208 -6.0495 2.00000 209 -6.0033 2.00000 210 -5.9849 2.00000 211 -5.9586 2.00000 212 -5.9494 2.00000 213 -5.9030 2.00000 214 -5.8949 2.00000 215 -5.8684 2.00000 216 -5.8606 2.00000 217 -5.8438 2.00000 218 -5.8192 2.00000 219 -5.8064 2.00000 220 -5.7780 2.00000 221 -5.7499 2.00000 222 -5.7243 2.00000 223 -5.7055 2.00000 224 -5.6642 2.00000 225 -5.6439 2.00000 226 -5.6341 2.00000 227 -5.5895 2.00000 228 -5.5686 2.00000 229 -5.5278 2.00000 230 -5.5031 2.00000 231 -5.4845 2.00000 232 -5.4714 2.00000 233 -5.4676 2.00000 234 -5.4141 2.00000 235 -5.4036 2.00000 236 -5.3512 2.00000 237 -5.3282 2.00000 238 -5.3068 2.00000 239 -5.2793 2.00000 240 -5.2569 2.00000 241 -5.2360 2.00000 242 -5.2058 2.00000 243 -5.1902 2.00000 244 -5.1567 2.00000 245 -5.1402 2.00000 246 -5.1288 2.00000 247 -5.0705 2.00000 248 -5.0540 2.00000 249 -5.0419 2.00000 250 -5.0284 2.00000 251 -5.0075 2.00000 252 -4.9594 2.00000 253 -4.9273 2.00000 254 -4.9162 2.00000 255 -4.8864 2.00000 256 -4.8674 2.00000 257 -4.8033 2.00000 258 -4.7918 2.00000 259 -4.7686 2.00000 260 -4.7351 2.00000 261 -4.7201 2.00000 262 -4.6840 2.00000 263 -4.6452 2.00000 264 -4.5935 2.00000 265 -4.5792 2.00000 266 -4.5122 2.00000 267 -4.4388 2.00000 268 -4.3504 2.00000 269 -4.2999 2.00000 270 -4.2680 2.00000 271 -4.2459 2.00000 272 -4.1017 2.00000 273 -4.0962 2.00000 274 -4.0648 2.00000 275 -4.0367 2.00000 276 -3.9451 2.00000 277 -3.9419 2.00000 278 -3.8186 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----------------------------------------------------------------------------------------------- 0.875E+01 0.459E+01 0.600E+02 -.664E-12 -.888E-13 0.212E-11 -.875E+01 -.463E+01 -.600E+02 -.649E-02 0.450E-02 0.125E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.53356 5.98925 11.86448 -0.007469 0.002340 -0.005042 0.29459 6.68739 12.46377 -0.004633 -0.000969 -0.001639 0.38176 7.96223 11.88644 -0.000256 -0.007728 0.003328 12.70667 8.07796 10.85515 -0.012708 -0.007468 -0.004850 1.30308 8.90612 12.32438 0.003736 0.001068 0.001091 2.11386 8.48887 13.37280 0.007122 -0.004009 0.005273 2.03936 7.20492 0.46141 0.007755 0.000805 0.004177 1.13302 6.25234 0.01347 0.002339 -0.004056 0.002944 2.88710 7.17318 1.67990 -0.005572 0.003947 -0.011579 3.00551 9.31847 0.74624 -0.004820 -0.016286 -0.005305 3.64333 9.06691 3.11293 -0.003645 -0.005662 0.002790 4.57350 10.09419 3.25312 0.004250 0.000464 -0.000574 4.65633 10.80693 4.45001 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4419709369 eV energy without entropy= -1428.4909961468 energy(sigma->0) = -1428.45831267 d Force = 0.5443821E-03[ 0.998E-04, 0.989E-03] d Energy = 0.5674077E-03-0.230E-04 d Force = 0.2080272E+00[ 0.207E+00, 0.209E+00] d Ewald = 0.2080261E+00 0.111E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000567 1 .order -0.000544 -0.000989 -0.000100 (g-gl).g = 0.179E-02 g.g = 0.191E-02 gl.gl = 0.278E-02 g(Force) = 0.191E-02 g(Stress)= 0.000E+00 ortho = 0.129E-03 gamma = 0.64363 trial = 0.49496 opt step = 0.55050 (harmonic = 0.55050) maximal distance =0.00103762 next E = -1428.441954 (d E = -0.00055) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 1) --------------------------------------- eigenvalue-minimisations : 916 total energy-change (2. order) :-0.6046917E-05 (-0.2083436E-03) number of electron 692.0000068 magnetization augmentation part 29.5213543 magnetization free energy = -0.142844197877E+04 energy without entropy= -0.142849104661E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 2) --------------------------------------- eigenvalue-minimisations : 780 total energy-change (2. order) :-0.3470283E-05 (-0.4829585E-05) number of electron 692.0000068 magnetization augmentation part 29.5213543 magnetization free energy = -0.142844198224E+04 energy without entropy= -0.142849104042E+04 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units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 904.81754 904.81754 904.81754 Ewald -3871.98486 49.66563 -3017.71395 -190.16946 2243.89303 1105.99155 Hartree 5966.47177 9614.58843 6479.83954 -316.81162 1141.89930 201.32118 E(xc) -2773.16803 -2774.84645 -2772.64065 1.01733 5.77228 4.85665 Local -10736.13845-18393.33419-12158.22295 534.31365 -3314.90457 -1228.21741 n-local -1260.33260 -1259.34397 -1258.54923 -8.11301 -0.07300 -5.12962 augment 137.05780 139.27551 140.78539 -0.37611 2.31100 0.25479 Kinetic 11615.69038 11705.88849 11665.36496 -18.46476 -79.93101 -74.68207 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -17.5864398 -13.2890150 -16.3193485 1.3960083 -1.0329686 4.3950669 in kB -11.5848695 -8.7539893 -10.7501873 0.9196048 -0.6804565 2.8952009 external PRESSURE = -10.3630154 kB Pullay stress = 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0.000452 -0.002958 0.001243 7.73117 4.71298 2.85199 0.006769 -0.006138 -0.007978 7.60373 4.75388 4.23775 -0.004406 -0.000606 0.009310 8.54489 4.09190 5.03871 0.008178 -0.006256 -0.003871 9.60414 3.40441 4.45972 -0.009792 0.007043 0.008769 5.37704 5.37923 5.40704 0.007959 0.035767 0.012577 5.10603 6.51927 6.35574 -0.021597 -0.001833 0.000574 6.21511 7.37357 6.34289 0.004155 -0.007802 -0.017107 7.15292 6.88595 5.30966 -0.020045 -0.003937 0.008329 6.36601 8.45236 7.21007 -0.011108 0.003408 0.003730 5.29909 8.65800 8.07251 0.012606 -0.005260 -0.010191 4.14454 7.87427 8.03460 -0.011721 -0.001067 0.007643 4.01530 6.77140 7.18778 -0.000952 -0.001738 -0.004470 3.14536 8.49903 8.94683 0.004314 -0.010398 -0.005699 5.10382 9.75628 9.04726 0.021851 0.011144 0.000423 3.04788 10.78930 10.01959 -0.003065 -0.000896 0.005872 1.68523 10.94592 9.74559 -0.003826 -0.017589 -0.001488 1.01706 12.11528 10.09683 0.004431 -0.010015 -0.001166 1.72426 13.19252 10.63740 0.006364 0.010425 0.001600 3.05304 12.99407 11.02616 0.004219 -0.000041 0.003795 3.70927 11.79645 10.74400 -0.000909 -0.007132 0.001914 1.49075 3.64850 10.05605 -0.013151 -0.006919 -0.051123 0.09154 3.06867 10.20748 -0.008939 0.012609 -0.009204 12.49834 3.59295 9.21918 0.027419 -0.001679 -0.000075 12.89874 4.30280 8.13916 -0.004953 0.001437 0.001545 0.90420 4.52964 7.86355 -0.001354 0.008138 -0.023528 1.86000 4.18972 8.75723 -0.005122 -0.009474 0.014790 11.01708 5.87058 7.92684 -0.004284 -0.014158 0.012923 10.81599 6.99788 7.01378 -0.000441 0.004925 -0.001108 11.46007 6.71077 5.80130 -0.000852 -0.002848 0.003732 12.24168 5.46361 5.98783 0.022000 -0.024683 -0.016480 11.33827 7.53601 4.68655 -0.000781 0.003235 -0.000567 10.58366 8.68393 4.90314 0.007587 -0.004568 0.005735 10.06286 9.01789 6.15548 0.003914 0.004912 -0.004612 10.13689 8.18230 7.25692 0.006396 -0.000780 -0.004194 9.28851 10.26630 6.03075 0.007443 -0.005020 -0.000692 10.05120 9.66653 3.92463 0.005177 -0.001751 0.005102 8.57343 11.69645 4.14783 -0.002657 -0.002586 0.001085 7.78213 11.58426 3.00089 -0.003888 0.006844 0.002369 6.99055 12.65609 2.58899 0.005921 -0.003152 0.005581 6.99546 0.37083 3.33817 0.003529 0.002812 0.000987 7.83193 0.49593 4.45232 0.002998 0.003046 0.003946 8.62297 12.90559 4.85303 -0.004085 0.004314 -0.001915 5.55440 1.73042 1.94184 0.001284 0.000836 0.010938 4.36771 2.46017 2.04725 -0.003187 0.006869 0.005820 3.72751 2.87275 0.88228 -0.006287 0.005819 -0.008133 4.25373 2.55142 13.09818 0.001184 -0.003527 -0.004027 5.43666 1.81683 13.01749 -0.004787 0.000159 -0.008555 6.10752 1.41245 0.69978 -0.005436 0.002840 -0.007718 11.99344 6.88218 10.94871 -0.000265 -0.002158 0.003775 3.38603 8.49130 1.83892 0.002560 0.000115 0.000048 6.15891 2.14958 8.83008 0.001349 0.009674 0.003159 8.35812 7.44192 12.36388 -0.012115 -0.005513 -0.003226 13.32475 13.01578 4.39442 0.003353 0.001700 0.000584 12.21788 1.05407 10.90151 -0.026051 -0.003945 0.010133 6.68305 5.63470 4.89251 -0.003574 -0.005066 0.001520 3.74869 9.66421 9.48531 -0.004134 -0.002256 0.000916 11.98055 5.03038 7.33225 -0.004380 0.005577 -0.006696 9.26257 10.57733 4.66832 0.003004 -0.000645 0.001519 3.76119 11.09647 6.71832 -0.001445 -0.003746 0.009514 12.10989 4.86683 12.10957 -0.007177 -0.010364 -0.001810 12.46397 8.98430 10.07073 -0.006153 -0.002562 -0.003247 3.08518 6.24258 2.44579 0.002098 -0.007852 0.014016 3.31066 10.49240 0.60869 0.010032 0.007523 0.000469 12.19839 11.47974 12.64063 0.008969 0.008040 -0.012408 7.72676 1.04732 10.18876 -0.011885 0.005354 0.006258 4.77189 3.82440 7.96889 0.004509 0.001872 -0.014559 9.71618 5.74623 13.28649 -0.030212 0.012390 -0.013965 6.44604 8.41816 11.39569 0.006696 -0.014886 -0.002359 10.88522 2.76400 2.61503 0.013372 -0.005980 0.002537 11.88879 11.28241 5.05061 0.010639 0.005872 -0.001042 1.50215 1.27686 4.57578 -0.004996 -0.010783 0.007980 10.28726 13.30811 10.31289 0.003427 0.006290 0.002085 2.25232 3.72351 11.02583 0.029550 0.005082 0.043504 1.23192 1.01346 10.83749 0.004583 0.020278 0.007537 4.67864 4.42970 5.12138 -0.043462 -0.039370 -0.011734 8.14630 7.44351 4.86500 0.014237 0.015635 -0.018138 2.00663 8.09904 9.15917 -0.015574 -0.004471 0.009165 5.91729 10.59698 9.38343 0.003603 0.006958 0.003414 6.17099 1.44386 3.14570 -0.000417 0.011588 0.005995 10.46368 5.66653 9.00620 -0.012312 -0.011075 -0.004301 12.99344 4.90041 5.21129 -0.017659 0.003087 0.008188 8.73470 10.88595 6.93574 0.001072 0.005016 0.010521 10.19246 9.68483 2.71689 0.002080 0.001137 -0.006204 1.34427 9.91456 11.91868 -0.000067 -0.007421 0.000776 1.03666 5.26597 0.46791 -0.000184 0.002473 0.000414 5.20688 10.36546 2.41144 0.004701 0.001529 0.006876 5.36300 11.62931 4.54466 -0.002957 -0.000316 0.005700 2.19979 9.20776 6.19249 0.005521 0.008876 -0.009552 2.05725 7.93297 4.06032 0.008647 0.011728 0.003416 6.47200 11.56717 6.70179 0.001725 -0.000817 0.002429 7.49480 0.08894 7.70910 -0.009517 -0.000535 0.002787 3.58371 1.72558 8.49718 0.003884 -0.005503 -0.000949 2.55475 13.14785 7.49608 0.015984 -0.002013 0.003073 5.33752 6.19434 9.68285 0.006229 -0.004975 -0.001496 8.89856 3.29964 11.86444 -0.007887 0.004510 0.000985 10.23798 7.69629 0.77778 0.003325 0.000013 0.009611 11.98056 9.43623 0.85084 0.004469 0.004145 -0.001513 10.09421 11.48369 11.04019 0.005027 -0.001166 -0.009434 8.35633 9.73567 10.93293 0.009365 -0.003023 0.000902 1.25174 11.84707 0.10396 0.001654 0.004352 0.007888 1.81602 12.53570 2.42580 -0.018387 -0.001537 -0.002335 11.01257 13.06826 3.24939 0.012584 -0.004276 -0.007074 10.45259 12.27858 0.97584 0.016502 0.004226 -0.000066 1.47581 1.84054 7.60511 -0.007489 -0.004193 0.002101 10.86268 12.21790 7.70946 0.012799 0.008096 -0.006724 9.74888 1.11340 11.94000 0.003313 0.003364 0.012016 9.10496 1.89056 0.71372 0.009768 0.000169 0.004607 13.22992 2.68142 1.64238 -0.000246 -0.006904 -0.009347 0.49797 1.85646 12.88262 -0.026493 -0.002423 -0.003382 8.92761 4.06615 1.18325 0.002060 -0.000409 -0.010168 7.01431 5.25017 2.22927 0.000874 -0.000634 -0.003436 8.45341 4.14088 6.12630 -0.000815 0.000382 -0.003893 10.35296 2.89826 5.07130 -0.004889 0.005158 -0.006920 7.23890 9.10479 7.21619 -0.007528 -0.005107 0.001647 3.12032 6.15331 7.17180 0.000276 0.008689 0.000397 1.11073 10.14479 9.28726 -0.001444 0.008831 0.004841 13.35135 12.13846 9.93505 0.006298 0.007357 0.003300 3.58086 0.32643 11.54119 0.005749 -0.002223 -0.001422 4.74917 11.67621 11.03642 -0.015831 -0.007146 -0.002600 13.16174 3.36674 11.21675 0.005014 0.003745 0.006856 11.44160 3.42575 9.42211 -0.002152 -0.001517 0.002978 1.17665 5.00821 6.92247 -0.001906 -0.008697 -0.003805 2.91256 4.40669 8.57960 -0.013759 -0.000903 -0.002628 11.76950 7.28468 3.71692 -0.002769 -0.000645 0.002944 9.68637 8.42889 8.21867 0.002174 -0.002942 0.000846 7.76134 10.64541 2.44819 -0.004795 0.001527 0.001167 6.33661 12.54214 1.72587 -0.001584 0.005995 0.000696 7.81630 1.43276 5.00514 0.004086 0.003420 0.003332 9.25254 12.99739 5.73581 -0.003659 -0.000915 -0.002530 3.98155 2.70741 3.03697 -0.004535 0.007823 0.004937 2.80910 3.45734 0.95915 0.010042 -0.000931 -0.003125 5.85508 1.53882 12.04983 -0.007223 0.000667 0.003343 7.04280 0.85949 0.62350 -0.005330 0.003447 -0.000088 11.21159 6.62895 10.33565 0.003943 -0.001494 0.005635 3.73642 2.87762 12.19853 -0.006936 -0.001470 -0.007427 ----------------------------------------------------------------------------------- total drift: -0.008558 -0.046342 0.025256 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4419822421 eV energy without entropy= -1428.4910404243 energy(sigma->0) = -1428.45833497 d Force = 0.7933417E-05[ 0.467E-05, 0.112E-04] d Energy = 0.1130521E-04-0.337E-05 d Force = 0.2322849E-01[ 0.232E-01, 0.232E-01] d Ewald = 0.2322830E-01 0.187E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 1) --------------------------------------- eigenvalue-minimisations : 900 total energy-change (2. order) :-0.3277360E-03 (-0.7083160E-02) number of electron 692.0000069 magnetization augmentation part 29.5211902 magnetization free energy = -0.142844230651E+04 energy without entropy= -0.142849135252E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 2) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) :-0.1366349E-03 (-0.1670728E-03) number of electron 692.0000069 magnetization augmentation part 29.5214596 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9453 0.9453 free energy = -0.142844244314E+04 energy without entropy= -0.142849146890E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 3) --------------------------------------- eigenvalue-minimisations : 892 total energy-change (2. order) : 0.6023329E-05 (-0.4166720E-05) number of electron 692.0000069 magnetization augmentation part 29.5214596 magnetization free energy = -0.142844243712E+04 energy without entropy= -0.142849145750E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1000 2 -55.1849 3 -55.2050 4 -57.1203 5 -55.0472 6 -55.2531 7 -55.2684 8 -55.1532 9 -57.1926 10 -57.2161 11 -55.3047 12 -54.3867 13 -54.2717 14 -55.8220 15 -54.3260 16 -54.4420 17 -55.6344 18 -54.2121 19 -54.3161 20 -55.3598 21 -54.3701 22 -54.2058 23 -57.3800 24 -55.4909 25 -55.4883 26 -57.4257 27 -55.3906 28 -55.4956 29 -55.4621 30 -55.3093 31 -57.3591 32 -57.4047 33 -55.2754 34 -54.0769 35 -54.0329 36 -55.3886 37 -53.8334 38 -54.0998 39 -55.5335 40 -54.0980 41 -54.2691 42 -55.2172 43 -54.2303 44 -54.0910 45 -57.2672 46 -55.2937 47 -55.3729 48 -57.2593 49 -55.2399 50 -55.4423 51 -55.2153 52 -55.1615 53 -56.9052 54 -57.4486 55 -55.3340 56 -54.1669 57 -54.2553 58 -55.6585 59 -54.1378 60 -54.2363 61 -55.9370 62 -54.3403 63 -54.5167 64 -55.3580 65 -54.6277 66 -54.4706 67 -57.1711 68 -55.3500 69 -55.3538 70 -57.2423 71 -55.1944 72 -55.2955 73 -55.3423 74 -55.2733 75 -57.2833 76 -57.1309 77 -55.2638 78 -54.1256 79 -54.1822 80 -55.7077 81 -54.0914 82 -54.1474 83 -56.4120 84 -54.9825 85 -54.9834 86 -55.9970 87 -55.1406 88 -54.5762 89 -57.8296 90 -55.5596 91 -55.5652 92 -57.6745 93 -55.3712 94 -55.4003 95 -55.3815 96 -55.3628 97 -57.3099 98 -57.2523 99 -55.4065 100 -54.5036 101 -54.3931 102 -55.8225 103 -54.2742 104 -54.4826 105 -55.4215 106 -53.7487 107 -53.8143 108 -53.6112 109 -53.9429 110 -54.0101 111 -70.2222 112 -70.5712 113 -70.8685 114 -70.8303 115 -70.6488 116 -70.5264 117 -70.5552 118 -70.6545 119 -71.1428 120 -70.7610 121 -77.2205 122 -75.7981 123 -75.7664 124 -75.8967 125 -75.9566 126 -76.8226 127 -76.0540 128 -76.1506 129 -76.1025 130 -76.1106 131 -77.2646 132 -76.0485 133 -75.8947 134 -75.4888 135 -75.7204 136 -77.1527 137 -75.8029 138 -75.9800 139 -75.9718 140 -75.8397 141 -77.0964 142 -76.6569 143 -76.3996 144 -76.0284 145 -75.9449 146 -37.9093 147 -38.0622 148 -37.5778 149 -37.5889 150 -37.7077 151 -37.7193 152 -37.4367 153 -37.4682 154 -37.7123 155 -37.6118 156 -38.3682 157 -38.1710 158 -37.2419 159 -37.3735 160 -36.9114 161 -37.2369 162 -37.2902 163 -37.3801 164 -37.5357 165 -37.4029 166 -38.2443 167 -38.0715 168 -37.2064 169 -37.6814 170 -37.3700 171 -37.3931 172 -37.5808 173 -37.6827 174 -37.9944 175 -37.8253 176 -38.1401 177 -38.2282 178 -37.2250 179 -37.6422 180 -37.3309 181 -37.1606 182 -37.8289 183 -38.0728 184 -38.1459 185 -37.7003 186 -38.2893 187 -38.3276 188 -37.6655 189 -37.7103 190 -37.5626 191 -37.7804 192 -36.8462 193 -37.0076 194 -37.2997 195 -37.5459 196 -39.8018 197 -36.7752 E-fermi : -0.3473 XC(G=0): -7.3932 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9494 2.00000 2 -22.6457 2.00000 3 -22.6257 2.00000 4 -22.5967 2.00000 5 -22.5899 2.00000 6 -22.5359 2.00000 7 -22.5357 2.00000 8 -22.4999 2.00000 9 -22.4204 2.00000 10 -22.4014 2.00000 11 -22.3637 2.00000 12 -22.3530 2.00000 13 -22.3116 2.00000 14 -22.2560 2.00000 15 -22.1774 2.00000 16 -22.0620 2.00000 17 -22.0418 2.00000 18 -21.9388 2.00000 19 -21.8843 2.00000 20 -21.8476 2.00000 21 -21.8388 2.00000 22 -21.8172 2.00000 23 -21.7543 2.00000 24 -21.6923 2.00000 25 -21.4608 2.00000 26 -20.2379 2.00000 27 -19.9166 2.00000 28 -19.8528 2.00000 29 -19.8446 2.00000 30 -19.7352 2.00000 31 -19.6975 2.00000 32 -19.6894 2.00000 33 -19.6655 2.00000 34 -19.6188 2.00000 35 -19.3351 2.00000 36 -18.1274 2.00000 37 -18.0634 2.00000 38 -17.9302 2.00000 39 -17.8971 2.00000 40 -17.7058 2.00000 41 -17.2441 2.00000 42 -17.0914 2.00000 43 -17.0738 2.00000 44 -16.9365 2.00000 45 -16.8603 2.00000 46 -16.8028 2.00000 47 -16.7231 2.00000 48 -16.6463 2.00000 49 -16.5489 2.00000 50 -16.3648 2.00000 51 -15.9814 2.00000 52 -15.9127 2.00000 53 -15.8197 2.00000 54 -15.7100 2.00000 55 -15.5754 2.00000 56 -15.3210 2.00000 57 -15.2391 2.00000 58 -15.2118 2.00000 59 -15.0340 2.00000 60 -14.9624 2.00000 61 -14.9449 2.00000 62 -14.7402 2.00000 63 -14.7098 2.00000 64 -14.6792 2.00000 65 -14.3796 2.00000 66 -14.3006 2.00000 67 -14.2498 2.00000 68 -14.1773 2.00000 69 -14.1532 2.00000 70 -14.1320 2.00000 71 -14.0418 2.00000 72 -13.9906 2.00000 73 -13.9451 2.00000 74 -13.9282 2.00000 75 -13.8823 2.00000 76 -13.8233 2.00000 77 -13.6668 2.00000 78 -13.6065 2.00000 79 -13.4456 2.00000 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6.93591 0.005529 -0.001554 0.005490 10.19259 9.68477 2.71701 0.001774 0.001557 -0.006018 1.34435 9.91420 11.91884 0.000052 -0.005213 -0.000178 1.03667 5.26608 0.46796 0.000212 0.002221 0.000684 5.20697 10.36557 2.41197 0.007929 0.001958 0.001626 5.36295 11.62936 4.54496 -0.001407 0.001020 0.004838 2.19964 9.20789 6.19234 0.002907 0.008591 -0.005637 2.05740 7.93329 4.06043 0.003784 0.006768 0.003055 6.47218 11.56736 6.70195 0.003444 -0.003038 0.001666 7.49462 0.08898 7.70930 -0.004441 -0.000359 0.002973 3.58365 1.72532 8.49714 0.002183 -0.002388 0.000730 2.55498 13.14775 7.49621 0.012025 -0.002440 0.003169 5.33767 6.19406 9.68263 0.004194 -0.003035 -0.002550 8.89847 3.29992 11.86474 -0.007294 0.002752 0.001270 10.23809 7.69665 0.77789 0.003936 -0.000303 0.010273 11.98089 9.43667 0.85067 0.002246 0.002960 -0.002565 10.09438 11.48353 11.03985 0.005188 -0.002760 -0.008482 8.35652 9.73528 10.93292 0.009511 -0.001640 -0.000291 1.25216 11.84728 0.10443 0.004390 0.003244 0.004326 1.81592 12.53564 2.42597 -0.010904 -0.001135 -0.000778 11.01276 13.06810 3.24906 0.008197 -0.001614 -0.001057 10.45309 12.27873 0.97584 0.009128 0.004169 -0.001687 1.47557 1.84034 7.60501 -0.002869 -0.000474 0.002575 10.86274 12.21790 7.70937 0.012868 0.008927 -0.006588 9.74858 1.11345 11.94042 0.004779 0.001920 0.009161 9.10514 1.89059 0.71392 0.007522 -0.001259 0.003480 13.23016 2.68107 1.64178 0.003959 -0.005000 -0.003789 0.49752 1.85631 12.88225 -0.015433 -0.002535 -0.004294 8.92778 4.06600 1.18309 0.000650 0.000266 -0.006671 7.01427 5.25017 2.22941 0.000830 -0.000570 -0.005147 8.45320 4.14098 6.12609 0.001207 -0.000885 -0.003538 10.35314 2.89823 5.07110 -0.007360 0.006959 -0.008324 7.23875 9.10444 7.21603 -0.006062 -0.003565 0.001659 3.11997 6.15376 7.17204 0.000325 0.007301 -0.000424 1.11038 10.14525 9.28741 -0.002471 0.003298 0.002968 13.35159 12.13889 9.93520 -0.001191 0.005599 0.001516 3.58130 0.32609 11.54107 0.005619 0.000407 0.000063 4.74892 11.67564 11.03634 -0.009534 -0.005944 0.000324 13.16192 3.36687 11.21665 0.004917 0.003227 0.010422 11.44177 3.42578 9.42201 -0.004499 -0.002642 0.004862 1.17677 5.00781 6.92234 -0.000278 -0.006118 -0.007781 2.91276 4.40676 8.57949 -0.019227 -0.002710 -0.000554 11.76938 7.28451 3.71702 -0.002237 -0.000466 0.002849 9.68638 8.42897 8.21860 0.002777 -0.003576 0.000803 7.76116 10.64560 2.44836 -0.005076 0.000533 0.000065 6.33659 12.54251 1.72600 -0.001904 0.005285 -0.000025 7.81647 1.43287 5.00523 0.004013 0.003889 0.003754 9.25253 12.99711 5.73580 -0.003217 0.001159 -0.000910 3.98138 2.70774 3.03673 -0.005008 0.008503 0.007723 2.80918 3.45761 0.95889 0.008364 -0.000445 -0.002109 5.85491 1.53878 12.04993 -0.006722 0.000004 0.001087 7.04244 0.85968 0.62353 0.000125 0.000424 -0.000770 11.21136 6.62873 10.33558 0.003618 -0.001343 0.005628 3.73609 2.87753 12.19839 -0.005274 -0.002420 -0.004921 ----------------------------------------------------------------------------------- total drift: -0.005725 -0.037747 0.024840 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4424371194 eV energy without entropy= -1428.4914574976 energy(sigma->0) = -1428.45877725 d Force = 0.4461734E-03[ 0.327E-03, 0.565E-03] d Energy = 0.4548773E-03-0.870E-05 d Force = 0.8908487E+00[ 0.891E+00, 0.891E+00] d Ewald = 0.8908491E+00-0.383E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000455 1 .order -0.000446 -0.000565 -0.000327 (g-gl).g = 0.256E-02 g.g = 0.251E-02 gl.gl = 0.191E-02 g(Force) = 0.251E-02 g(Stress)= 0.000E+00 ortho = 0.842E-04 gamma = 1.33774 trial = 0.21562 opt step = 0.51218 (harmonic = 0.51218) maximal distance =0.00144606 next E = -1428.442653 (d E = -0.00067) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.8677962E-06 (-0.1329668E-01) number of electron 692.0000070 magnetization augmentation part 29.5207688 magnetization free energy = -0.142844244227E+04 energy without entropy= -0.142849139181E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 2) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) :-0.2448553E-03 (-0.3041522E-03) number of electron 692.0000070 magnetization augmentation part 29.5212452 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9623 0.9623 free energy = -0.142844268713E+04 energy without entropy= -0.142849160996E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 3) --------------------------------------- eigenvalue-minimisations : 1068 total energy-change (2. order) : 0.1012228E-04 (-0.8519510E-05) number of electron 692.0000070 magnetization augmentation part 29.5210489 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4434 1.0153 1.8716 free energy = -0.142844267701E+04 energy without entropy= -0.142849157366E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 4) --------------------------------------- eigenvalue-minimisations : 756 total energy-change (2. order) :-0.5175025E-06 (-0.2889680E-05) number of electron 692.0000070 magnetization augmentation part 29.5210489 magnetization free energy = -0.142844267753E+04 energy without entropy= -0.142849152611E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1021 2 -55.1873 3 -55.2074 4 -57.1224 5 -55.0491 6 -55.2550 7 -55.2702 8 -55.1549 9 -57.1927 10 -57.2164 11 -55.3051 12 -54.3866 13 -54.2719 14 -55.8220 15 -54.3257 16 -54.4418 17 -55.6340 18 -54.2121 19 -54.3156 20 -55.3592 21 -54.3697 22 -54.2054 23 -57.3802 24 -55.4901 25 -55.4876 26 -57.4245 27 -55.3897 28 -55.4945 29 -55.4610 30 -55.3085 31 -57.3592 32 -57.4046 33 -55.2747 34 -54.0768 35 -54.0328 36 -55.3879 37 -53.8329 38 -54.0996 39 -55.5328 40 -54.0970 41 -54.2673 42 -55.2159 43 -54.2291 44 -54.0904 45 -57.2671 46 -55.2932 47 -55.3721 48 -57.2588 49 -55.2388 50 -55.4415 51 -55.2148 52 -55.1609 53 -56.9034 54 -57.4491 55 -55.3329 56 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-77.1542 137 -75.7985 138 -75.9800 139 -75.9707 140 -75.8430 141 -77.0940 142 -76.6574 143 -76.4023 144 -76.0283 145 -75.9451 146 -37.9108 147 -38.0624 148 -37.5793 149 -37.5896 150 -37.7094 151 -37.7212 152 -37.4374 153 -37.4691 154 -37.7125 155 -37.6131 156 -38.3693 157 -38.1714 158 -37.2418 159 -37.3721 160 -36.9095 161 -37.2373 162 -37.2907 163 -37.3811 164 -37.5375 165 -37.4051 166 -38.2466 167 -38.0714 168 -37.2053 169 -37.6814 170 -37.3719 171 -37.3957 172 -37.5800 173 -37.6822 174 -37.9937 175 -37.8244 176 -38.1424 177 -38.2288 178 -37.2269 179 -37.6455 180 -37.3325 181 -37.1636 182 -37.8312 183 -38.0740 184 -38.1487 185 -37.6991 186 -38.2892 187 -38.3281 188 -37.6656 189 -37.7104 190 -37.5621 191 -37.7802 192 -36.8461 193 -37.0073 194 -37.3000 195 -37.5474 196 -39.8033 197 -36.7729 E-fermi : -0.3466 XC(G=0): -7.3932 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9507 2.00000 2 -22.6459 2.00000 3 -22.6265 2.00000 4 -22.5951 2.00000 5 -22.5904 2.00000 6 -22.5403 2.00000 7 -22.5333 2.00000 8 -22.4998 2.00000 9 -22.4249 2.00000 10 -22.4030 2.00000 11 -22.3605 2.00000 12 -22.3515 2.00000 13 -22.3118 2.00000 14 -22.2542 2.00000 15 -22.1780 2.00000 16 -22.0646 2.00000 17 -22.0494 2.00000 18 -21.9378 2.00000 19 -21.8894 2.00000 20 -21.8449 2.00000 21 -21.8402 2.00000 22 -21.8094 2.00000 23 -21.7513 2.00000 24 -21.6927 2.00000 25 -21.4534 2.00000 26 -20.2373 2.00000 27 -19.9162 2.00000 28 -19.8515 2.00000 29 -19.8436 2.00000 30 -19.7337 2.00000 31 -19.6959 2.00000 32 -19.6882 2.00000 33 -19.6655 2.00000 34 -19.6188 2.00000 35 -19.3358 2.00000 36 -18.1276 2.00000 37 -18.0628 2.00000 38 -17.9307 2.00000 39 -17.8987 2.00000 40 -17.7067 2.00000 41 -17.2441 2.00000 42 -17.0911 2.00000 43 -17.0731 2.00000 44 -16.9365 2.00000 45 -16.8596 2.00000 46 -16.8022 2.00000 47 -16.7237 2.00000 48 -16.6456 2.00000 49 -16.5477 2.00000 50 -16.3639 2.00000 51 -15.9817 2.00000 52 -15.9120 2.00000 53 -15.8204 2.00000 54 -15.7101 2.00000 55 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2.00000 154 -7.7444 2.00000 155 -7.6697 2.00000 156 -7.6277 2.00000 157 -7.5848 2.00000 158 -7.5305 2.00000 159 -7.4875 2.00000 160 -7.3820 2.00000 161 -7.3484 2.00000 162 -7.3019 2.00000 163 -7.2585 2.00000 164 -7.1723 2.00000 165 -7.1526 2.00000 166 -7.1145 2.00000 167 -7.0991 2.00000 168 -7.0774 2.00000 169 -7.0750 2.00000 170 -7.0607 2.00000 171 -7.0075 2.00000 172 -6.9863 2.00000 173 -6.9731 2.00000 174 -6.9595 2.00000 175 -6.9208 2.00000 176 -6.8893 2.00000 177 -6.8660 2.00000 178 -6.8436 2.00000 179 -6.8094 2.00000 180 -6.7763 2.00000 181 -6.7669 2.00000 182 -6.7503 2.00000 183 -6.7009 2.00000 184 -6.6930 2.00000 185 -6.6430 2.00000 186 -6.6410 2.00000 187 -6.6140 2.00000 188 -6.5937 2.00000 189 -6.5440 2.00000 190 -6.5272 2.00000 191 -6.4742 2.00000 192 -6.4323 2.00000 193 -6.4128 2.00000 194 -6.3938 2.00000 195 -6.3534 2.00000 196 -6.3330 2.00000 197 -6.3295 2.00000 198 -6.3114 2.00000 199 -6.2919 2.00000 200 -6.2458 2.00000 201 -6.2249 2.00000 202 -6.1816 2.00000 203 -6.1483 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2.00000 254 -4.9163 2.00000 255 -4.8870 2.00000 256 -4.8675 2.00000 257 -4.8028 2.00000 258 -4.7917 2.00000 259 -4.7690 2.00000 260 -4.7355 2.00000 261 -4.7198 2.00000 262 -4.6841 2.00000 263 -4.6448 2.00000 264 -4.5941 2.00000 265 -4.5788 2.00000 266 -4.5124 2.00000 267 -4.4386 2.00000 268 -4.3504 2.00000 269 -4.2990 2.00000 270 -4.2675 2.00000 271 -4.2454 2.00000 272 -4.1008 2.00000 273 -4.0962 2.00000 274 -4.0645 2.00000 275 -4.0366 2.00000 276 -3.9466 2.00000 277 -3.9413 2.00000 278 -3.8182 2.00000 279 -3.7643 2.00000 280 -3.6584 2.00000 281 -3.5586 2.00000 282 -3.5195 2.00000 283 -3.4091 2.00000 284 -3.3964 2.00000 285 -3.3743 2.00000 286 -3.3628 2.00000 287 -3.2252 2.00000 288 -3.0905 2.00000 289 -3.0145 2.00000 290 -2.9408 2.00000 291 -2.8928 2.00000 292 -2.8615 2.00000 293 -2.8270 2.00000 294 -2.8242 2.00000 295 -2.8029 2.00000 296 -2.7674 2.00000 297 -2.7364 2.00000 298 -2.7055 2.00000 299 -2.6947 2.00000 300 -2.6323 2.00000 301 -2.5878 2.00000 302 -2.5799 2.00000 303 -2.5537 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along one line pseudopotential strength for first ion, spin component: 1 10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011 13.485 17.929 -0.001 -0.003 -0.005 0.006 0.009 0.015 -0.001 -0.001 -4.302 0.005 -0.003 8.418 -0.008 0.004 -0.002 -0.003 0.005 -4.288 0.002 -0.008 8.396 -0.004 -0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.393 0.004 0.006 8.418 -0.008 0.004 -18.605 0.013 -0.004 0.007 0.009 -0.008 8.396 -0.004 0.013 -18.572 0.011 0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.564 total augmentation occupancy for first ion, spin component: 1 9.123 -4.356 -0.450 -0.028 -0.312 -0.105 -0.003 -0.070 -4.356 2.232 0.285 0.050 0.239 0.067 0.003 0.045 -0.450 0.285 1.885 -0.199 0.247 0.204 -0.039 0.035 -0.028 0.050 -0.199 1.398 0.208 -0.039 0.119 0.027 -0.312 0.239 0.247 0.208 1.528 0.035 0.027 0.131 -0.105 0.067 0.204 -0.039 0.035 0.026 -0.006 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 0.131 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 904.81754 904.81754 904.81754 Ewald -3874.43759 47.90513 -3015.61642 -190.14091 2242.98125 1106.63406 Hartree 5964.36902 9613.28954 6480.98390 -316.69813 1141.28967 202.27500 E(xc) -2773.17354 -2774.85469 -2772.64149 1.01819 5.77044 4.85542 Local -10731.42393-18390.49139-12161.39561 534.07213 -3313.41403 -1229.84699 n-local -1260.30813 -1259.37194 -1258.57780 -8.11146 -0.07615 -5.11626 augment 137.04006 139.28316 140.77437 -0.37545 2.31189 0.25166 Kinetic 11615.35479 11706.23254 11665.38769 -18.44873 -79.90328 -74.71668 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -17.7617824 -13.1901015 -16.2678083 1.3156283 -1.0402187 4.3362034 in kB -11.7003745 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-0.002512 0.004095 0.001443 3.98115 2.70819 3.03642 -0.005810 0.009541 0.012066 2.80928 3.45798 0.95854 0.005579 0.000471 -0.000539 5.85468 1.53872 12.05008 -0.005803 -0.000886 -0.002224 7.04195 0.85993 0.62358 0.007731 -0.003718 -0.001656 11.21106 6.62844 10.33548 0.002620 -0.001074 0.005374 3.73564 2.87741 12.19821 -0.003048 -0.003375 -0.001855 ----------------------------------------------------------------------------------- total drift: -0.000369 -0.044135 0.019571 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4426775255 eV energy without entropy= -1428.4915261062 energy(sigma->0) = -1428.45896039 d Force = 0.2120920E-03[-0.258E-04, 0.450E-03] d Energy = 0.2404061E-03-0.283E-04 d Force = 0.1224852E+01[ 0.122E+01, 0.123E+01] d Ewald = 0.1224852E+01-0.932E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.2199396E-03 (-0.1111139E-01) number of electron 692.0000071 magnetization augmentation part 29.5200869 magnetization free energy = -0.142844289695E+04 energy without entropy= -0.142849170680E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 2) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) :-0.2110505E-03 (-0.2612284E-03) number of electron 692.0000071 magnetization augmentation part 29.5206179 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9322 0.9322 free energy = -0.142844310800E+04 energy without entropy= -0.142849194222E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 3) --------------------------------------- eigenvalue-minimisations : 1036 total energy-change (2. order) : 0.1033153E-04 (-0.7053285E-05) number of electron 692.0000071 magnetization augmentation part 29.5203349 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4006 1.0130 1.7882 free energy = -0.142844309767E+04 energy without entropy= -0.142849190853E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 4) --------------------------------------- eigenvalue-minimisations : 708 total energy-change (2. order) :-0.7177805E-06 (-0.2635680E-05) number of electron 692.0000071 magnetization augmentation part 29.5203349 magnetization free energy = -0.142844309838E+04 energy without entropy= -0.142849191150E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1028 2 -55.1877 3 -55.2079 4 -57.1234 5 -55.0491 6 -55.2552 7 -55.2703 8 -55.1549 9 -57.1927 10 -57.2168 11 -55.3052 12 -54.3867 13 -54.2719 14 -55.8218 15 -54.3254 16 -54.4414 17 -55.6342 18 -54.2125 19 -54.3154 20 -55.3594 21 -54.3699 22 -54.2055 23 -57.3808 24 -55.4911 25 -55.4886 26 -57.4251 27 -55.3901 28 -55.4956 29 -55.4624 30 -55.3091 31 -57.3599 32 -57.4058 33 -55.2749 34 -54.0770 35 -54.0326 36 -55.3874 37 -53.8329 38 -54.0993 39 -55.5318 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0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -17.8509942 -13.2004171 -16.2658033 1.3398929 -1.0201257 4.2478175 in kB -11.7591417 -8.6956264 -10.7149151 0.8826394 -0.6719964 2.7982021 external PRESSURE = -10.3898944 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.403385510 13.470739210 13.470739210 0.074608016 0.074234976 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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10.13895 10.63393 11.71769 -0.003406 0.005724 -0.007749 9.15971 9.64825 11.66455 -0.000716 -0.001344 -0.003151 12.52092 11.97710 0.42512 0.013828 0.009382 -0.004717 0.45648 12.10789 0.80164 0.000778 -0.002024 0.004561 0.77411 12.50328 2.10636 -0.004712 0.001089 -0.003125 13.14556 12.80152 2.99701 -0.001412 0.003749 -0.005743 11.81172 12.77686 2.56664 0.002479 -0.001351 -0.009191 11.49347 12.35078 1.29358 0.016299 -0.003565 0.000860 12.49561 12.31785 5.29044 0.004084 -0.003232 0.001560 12.54650 13.03296 6.57023 -0.004121 0.004034 -0.004782 0.19387 0.48577 6.50378 -0.003740 0.000113 -0.003420 0.67654 0.53906 5.07969 -0.001120 -0.006596 -0.009205 0.61214 1.17704 7.63728 0.001550 0.004744 -0.010301 13.24833 0.97037 8.78659 -0.006989 -0.007581 0.002753 12.08643 0.20338 8.76343 0.000263 0.004413 -0.005850 11.72335 12.88935 7.67552 -0.005501 -0.001092 0.000698 11.39314 0.30614 10.05950 0.005076 0.005890 -0.005379 0.04703 1.49624 10.20024 -0.021904 -0.017329 0.011036 11.86467 1.47249 12.21683 -0.016617 -0.001339 0.004722 10.51606 1.48488 12.61732 -0.016495 0.002095 0.011731 10.15321 1.92860 0.41695 0.013694 0.000039 -0.002513 11.12826 2.39223 1.30168 0.002009 -0.011287 -0.004265 12.47210 2.36114 0.92441 0.003335 -0.004224 -0.010506 12.84255 1.89264 13.13813 -0.014658 -0.004887 -0.003629 9.74151 3.38229 3.06346 0.004662 0.003588 0.009962 8.79622 4.02906 2.26055 -0.001713 -0.002046 -0.006050 7.73127 4.71280 2.85202 -0.001683 -0.001968 -0.006310 7.60288 4.75382 4.23794 0.008640 -0.009302 -0.011072 8.54500 4.09186 5.03811 -0.011501 0.005360 0.009400 9.60424 3.40464 4.45928 -0.008091 0.002867 0.007841 5.37539 5.37980 5.40705 -0.019871 -0.005966 -0.003095 5.10457 6.51967 6.35519 -0.000497 0.002512 -0.003276 6.21424 7.37346 6.34183 -0.003741 0.003950 -0.001562 7.15211 6.88625 5.30890 -0.009625 -0.009573 -0.014136 6.36519 8.45179 7.20961 0.002035 -0.001349 -0.006648 5.29926 8.65740 8.07249 -0.012292 -0.001727 0.002213 4.14413 7.87411 8.03526 -0.004562 -0.004008 -0.002914 4.01463 6.77187 7.18796 -0.007623 -0.000049 -0.001391 3.14491 8.49850 8.94733 0.000267 0.000752 0.009121 5.10461 9.75591 9.04686 0.002833 0.007371 0.009792 3.04773 10.78829 10.02034 -0.009226 -0.003909 -0.001488 1.68509 10.94558 9.74643 -0.001732 -0.003628 0.003270 1.01743 12.11516 10.09752 0.010610 0.011550 0.000306 1.72462 13.19299 10.63734 0.008257 0.008704 0.007521 3.05320 12.99361 11.02654 0.004849 -0.000125 -0.001877 3.70877 11.79547 10.74454 -0.007583 -0.004757 -0.001871 1.49135 3.64797 10.05519 0.019351 0.007293 0.015799 0.09196 3.06859 10.20748 0.004076 0.017704 -0.009978 12.49922 3.59284 9.21944 0.001555 0.002967 -0.007163 12.89856 4.30230 8.13895 0.011140 0.008215 -0.007095 0.90446 4.52915 7.86291 -0.010177 -0.004084 0.000813 1.86026 4.18954 8.75736 -0.007640 -0.001543 -0.021985 11.01597 5.86951 7.92642 -0.001159 -0.008656 0.003449 10.81633 6.99773 7.01385 0.002173 -0.009122 0.002409 11.46014 6.71006 5.80146 0.006447 0.001902 -0.002747 12.24167 5.46226 5.98733 -0.007614 -0.005483 0.004108 11.33874 7.53594 4.68707 -0.000469 -0.003434 -0.003547 10.58481 8.68418 4.90357 0.000595 -0.000541 0.004821 10.06402 9.01818 6.15578 -0.000279 0.003476 0.004306 10.13766 8.18234 7.25695 0.002040 -0.000082 0.001509 9.28911 10.26624 6.03163 0.001906 0.009923 -0.011791 10.05168 9.66657 3.92512 0.007096 -0.002080 -0.003762 8.57318 11.69638 4.14826 -0.001697 0.000391 0.001588 7.78174 11.58491 3.00139 0.000342 -0.003616 0.003292 6.99060 12.65692 2.58949 -0.001416 0.004686 0.002413 6.99579 0.37182 3.33835 -0.000463 0.006629 0.004161 7.83217 0.49650 4.45264 0.002480 0.002098 -0.000544 8.62280 12.90579 4.85311 0.000142 -0.005411 0.000133 5.55403 1.73101 1.94213 -0.002051 0.006962 0.000841 4.36741 2.46101 2.04707 -0.003005 0.004717 -0.000101 3.72718 2.87323 0.88182 0.003556 0.001158 -0.005567 4.25300 2.55137 13.09776 -0.004900 0.000223 -0.008342 5.43583 1.81685 13.01737 -0.006981 0.001470 -0.003250 6.10665 1.41304 0.69975 -0.007429 0.002619 0.001666 11.99226 6.88166 10.94884 -0.000786 -0.005386 0.002071 3.38684 8.49101 1.83890 -0.002241 -0.004323 0.006945 6.15973 2.15027 8.83009 0.007601 -0.014632 0.008434 8.35680 7.44214 12.36459 0.000208 0.006195 -0.003147 13.32550 13.01626 4.39489 -0.000946 -0.002014 0.003627 12.21685 1.05395 10.90064 0.017428 0.008308 -0.001376 6.68156 5.63473 4.89211 0.005555 -0.012969 0.002245 3.74880 9.66341 9.48580 0.008525 0.007579 -0.001175 11.97946 5.02892 7.33164 0.006670 0.001343 0.004970 9.26270 10.57704 4.66877 -0.002276 0.007083 0.004652 3.76065 11.09638 6.71928 0.006014 -0.002165 -0.002984 12.10809 4.86571 12.10835 0.002051 0.004896 -0.000279 12.46212 8.98324 10.06984 -0.001023 -0.004533 0.001658 3.08560 6.24346 2.44762 -0.005137 -0.006752 -0.001316 3.31238 10.49195 0.60987 0.000113 0.001198 -0.010219 12.19912 11.48070 12.63959 0.003423 0.003358 0.004697 7.72604 1.04703 10.19106 -0.007309 -0.005881 0.004184 4.77336 3.82371 7.96672 0.005524 0.008214 -0.002648 9.71549 5.74751 13.28757 -0.004275 -0.002429 0.002108 6.44468 8.41741 11.39411 -0.003518 0.009970 -0.003082 10.88585 2.76324 2.61571 -0.002183 0.003202 -0.006455 11.88990 11.28193 5.05045 0.003646 0.000372 -0.003926 1.50339 1.27683 4.57579 0.005011 0.001482 0.008620 10.28683 13.30816 10.31253 -0.004083 0.000777 -0.002272 2.25380 3.72449 11.02546 -0.012873 -0.005368 -0.003450 1.23211 1.01465 10.83673 0.012759 -0.008581 0.000887 4.67556 4.43032 5.12215 -0.008255 -0.006955 -0.007198 8.14544 7.44330 4.86256 -0.005588 0.007585 0.001948 2.00580 8.09958 9.16079 0.001032 -0.008287 -0.002389 5.91824 10.59654 9.38254 -0.002513 0.008144 0.005797 6.17135 1.44524 3.14581 0.004260 0.002547 0.006427 10.46107 5.66529 9.00490 -0.004383 -0.012681 0.000860 12.99290 4.89884 5.21097 -0.003622 -0.003077 -0.003559 8.73529 10.88662 6.93632 0.007952 -0.008468 0.003920 10.19295 9.68464 2.71727 0.000058 0.002586 -0.000236 1.34455 9.91324 11.91923 -0.000013 0.002622 -0.003639 1.03670 5.26638 0.46812 0.000411 -0.003186 0.003175 5.20737 10.36588 2.41324 0.011627 0.001639 -0.005442 5.36284 11.62954 4.54577 -0.000261 0.001791 0.003467 2.19925 9.20831 6.19195 -0.003344 0.007026 0.002280 2.05776 7.93411 4.06075 -0.004384 -0.001394 0.002246 6.47271 11.56776 6.70236 0.006529 -0.007158 -0.000030 7.49421 0.08908 7.70986 0.004907 0.000776 0.003534 3.58349 1.72471 8.49710 -0.003275 0.007169 0.005704 2.55564 13.14746 7.49660 0.006850 -0.001736 0.003334 5.33807 6.19335 9.68203 -0.000648 0.002832 -0.004668 8.89816 3.30064 11.86552 -0.004527 -0.002285 0.002724 10.23843 7.69756 0.77830 0.005451 0.001227 0.009842 11.98171 9.43780 0.85019 -0.003822 0.000958 -0.005807 10.09488 11.48307 11.03890 0.004134 -0.002743 -0.009198 8.35712 9.73429 10.93286 0.010069 0.001362 -0.002315 1.25332 11.84782 0.10563 0.012161 0.000043 -0.005656 1.81566 12.53549 2.42642 0.010802 0.000439 0.005390 11.01328 13.06772 3.24832 0.000279 0.003395 0.009970 10.45435 12.27917 0.97579 0.002759 0.004509 -0.001954 1.47502 1.83988 7.60481 0.008009 0.008186 0.003566 10.86308 12.21801 7.70905 0.005973 0.005586 -0.005270 9.74789 1.11356 11.94155 -0.001235 -0.005328 -0.005260 9.10567 1.89063 0.71444 0.006648 -0.003948 0.000338 13.23089 2.68018 1.64034 0.009809 -0.002174 0.005003 0.49639 1.85591 12.88126 0.008345 -0.003095 -0.006867 8.92820 4.06561 1.18265 -0.002707 0.002155 0.000076 7.01418 5.25016 2.22966 0.002788 -0.001995 -0.006730 8.45271 4.14121 6.12553 0.004606 -0.002974 0.001288 10.35345 2.89826 5.07047 -0.009904 0.008892 -0.006962 7.23830 9.10354 7.21566 -0.001953 0.001382 0.002288 3.11909 6.15497 7.17265 -0.003751 -0.000056 -0.003100 1.10943 10.14634 9.28780 -0.007319 -0.012508 -0.003150 13.35205 12.14001 9.93556 -0.004010 0.001337 -0.000482 3.58248 0.32528 11.54080 0.004873 0.003739 0.002368 4.74828 11.67416 11.03618 0.000501 -0.002785 0.005366 13.16243 3.36722 11.21662 0.005811 0.000094 0.009879 11.44211 3.42580 9.42186 0.004922 -0.002775 0.006000 1.17708 5.00677 6.92185 0.001207 -0.001278 -0.013838 2.91290 4.40689 8.57926 -0.019532 -0.003684 0.000068 11.76907 7.28408 3.71730 -0.000173 -0.000099 -0.000552 9.68647 8.42909 8.21842 0.004443 -0.005099 0.000166 7.76063 10.64606 2.44878 -0.005550 0.000155 -0.001408 6.33651 12.54350 1.72632 0.000562 0.003703 0.002292 7.81695 1.43320 5.00552 0.004137 0.005455 0.005289 9.25249 12.99645 5.73579 -0.002543 0.005194 0.001783 3.98088 2.70869 3.03631 -0.005419 0.009603 0.011876 2.80943 3.45830 0.95823 0.000081 0.003288 0.000004 5.85441 1.53866 12.05017 -0.004085 -0.002333 -0.005564 7.04163 0.86010 0.62360 0.003426 -0.000860 -0.001753 11.21084 6.62818 10.33547 0.000798 -0.001627 0.004703 3.73522 2.87726 12.19803 -0.002407 -0.003493 -0.001804 ----------------------------------------------------------------------------------- total drift: -0.005438 -0.039390 0.016071 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4430983843 eV energy without entropy= -1428.4919114972 energy(sigma->0) = -1428.45936942 d Force = 0.3867022E-03[ 0.216E-03, 0.557E-03] d Energy = 0.4208589E-03-0.342E-04 d Force = 0.1616522E+01[ 0.162E+01, 0.162E+01] d Ewald = 0.1616522E+01-0.375E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000421 1 .order -0.000387 -0.000557 -0.000216 (g-gl).g = 0.231E-02 g.g = 0.215E-02 gl.gl = 0.251E-02 g(Force) = 0.215E-02 g(Stress)= 0.000E+00 ortho =-0.871E-04 gamma = 0.92077 trial = 0.26939 opt step = 0.44013 (harmonic = 0.44013) maximal distance =0.00139701 next E = -1428.443133 (d E = -0.00046) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 1) --------------------------------------- eigenvalue-minimisations : 900 total energy-change (2. order) :-0.9281321E-05 (-0.4465313E-02) number of electron 692.0000071 magnetization augmentation part 29.5196770 magnetization free energy = -0.142844310695E+04 energy without entropy= -0.142849188038E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 2) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) :-0.8400506E-04 (-0.1046956E-03) number of electron 692.0000071 magnetization augmentation part 29.5200480 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9437 0.9437 free energy = -0.142844319095E+04 energy without entropy= -0.142849199363E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 3) --------------------------------------- eigenvalue-minimisations : 748 total energy-change (2. order) : 0.4087400E-05 (-0.2599697E-05) number of electron 692.0000071 magnetization augmentation part 29.5200480 magnetization free energy = -0.142844318687E+04 energy without entropy= -0.142849196899E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1037 2 -55.1873 3 -55.2074 4 -57.1235 5 -55.0484 6 -55.2548 7 -55.2699 8 -55.1546 9 -57.1932 10 -57.2171 11 -55.3054 12 -54.3867 13 -54.2720 14 -55.8221 15 -54.3255 16 -54.4413 17 -55.6343 18 -54.2128 19 -54.3152 20 -55.3596 21 -54.3701 22 -54.2055 23 -57.3808 24 -55.4916 25 -55.4889 26 -57.4253 27 -55.3902 28 -55.4962 29 -55.4630 30 -55.3095 31 -57.3594 32 -57.4057 33 -55.2749 34 -54.0769 35 -54.0326 36 -55.3875 37 -53.8331 38 -54.0990 39 -55.5318 40 -54.0964 41 -54.2661 42 -55.2154 43 -54.2278 44 -54.0887 45 -57.2673 46 -55.2946 47 -55.3736 48 -57.2596 49 -55.2390 50 -55.4428 51 -55.2162 52 -55.1612 53 -56.9043 54 -57.4498 55 -55.3323 56 -54.1648 57 -54.2534 58 -55.6565 59 -54.1361 60 -54.2334 61 -55.9361 62 -54.3411 63 -54.5162 64 -55.3575 65 -54.6270 66 -54.4703 67 -57.1721 68 -55.3513 69 -55.3557 70 -57.2441 71 -55.1953 72 -55.2971 73 -55.3440 74 -55.2738 75 -57.2845 76 -57.1328 77 -55.2653 78 -54.1270 79 -54.1837 80 -55.7096 81 -54.0936 82 -54.1475 83 -56.4119 84 -54.9839 85 -54.9848 86 -55.9988 87 -55.1430 88 -54.5785 89 -57.8315 90 -55.5602 91 -55.5661 92 -57.6757 93 -55.3712 94 -55.4008 95 -55.3822 96 -55.3633 97 -57.3107 98 -57.2522 99 -55.4056 100 -54.5028 101 -54.3921 102 -55.8216 103 -54.2735 104 -54.4813 105 -55.4198 106 -53.7474 107 -53.8122 108 -53.6093 109 -53.9407 110 -54.0081 111 -70.2262 112 -70.5709 113 -70.8673 114 -70.8291 115 -70.6476 116 -70.5231 117 -70.5520 118 -70.6532 119 -71.1444 120 -70.7599 121 -77.2220 122 -75.8005 123 -75.7691 124 -75.8964 125 -75.9569 126 -76.8209 127 -76.0554 128 -76.1500 129 -76.1033 130 -76.1121 131 -77.2636 132 -76.0485 133 -75.8955 134 -75.4893 135 -75.7178 136 -77.1576 137 -75.8046 138 -75.9825 139 -75.9736 140 -75.8420 141 -77.0953 142 -76.6583 143 -76.4010 144 -76.0290 145 -75.9445 146 -37.9126 147 -38.0646 148 -37.5781 149 -37.5892 150 -37.7111 151 -37.7205 152 -37.4383 153 -37.4693 154 -37.7159 155 -37.6118 156 -38.3706 157 -38.1724 158 -37.2395 159 -37.3703 160 -36.9117 161 -37.2358 162 -37.2925 163 -37.3852 164 -37.5376 165 -37.4004 166 -38.2486 167 -38.0752 168 -37.2115 169 -37.6782 170 -37.3705 171 -37.3983 172 -37.5794 173 -37.6795 174 -37.9941 175 -37.8251 176 -38.1437 177 -38.2320 178 -37.2319 179 -37.6412 180 -37.3324 181 -37.1633 182 -37.8289 183 -38.0680 184 -38.1497 185 -37.7034 186 -38.2904 187 -38.3273 188 -37.6643 189 -37.7073 190 -37.5628 191 -37.7791 192 -36.8457 193 -37.0094 194 -37.3011 195 -37.5426 196 -39.8062 197 -36.7728 E-fermi : -0.3471 XC(G=0): -7.3932 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9487 2.00000 2 -22.6469 2.00000 3 -22.6267 2.00000 4 -22.5930 2.00000 5 -22.5882 2.00000 6 -22.5334 2.00000 7 -22.5329 2.00000 8 -22.4982 2.00000 9 -22.4203 2.00000 10 -22.3988 2.00000 11 -22.3638 2.00000 12 -22.3545 2.00000 13 -22.3107 2.00000 14 -22.2510 2.00000 15 -22.1793 2.00000 16 -22.0603 2.00000 17 -22.0409 2.00000 18 -21.9382 2.00000 19 -21.8818 2.00000 20 -21.8486 2.00000 21 -21.8386 2.00000 22 -21.8193 2.00000 23 -21.7584 2.00000 24 -21.6943 2.00000 25 -21.4522 2.00000 26 -20.2384 2.00000 27 -19.9151 2.00000 28 -19.8491 2.00000 29 -19.8421 2.00000 30 -19.7331 2.00000 31 -19.6951 2.00000 32 -19.6883 2.00000 33 -19.6626 2.00000 34 -19.6159 2.00000 35 -19.3372 2.00000 36 -18.1276 2.00000 37 -18.0633 2.00000 38 -17.9324 2.00000 39 -17.8982 2.00000 40 -17.7052 2.00000 41 -17.2449 2.00000 42 -17.0909 2.00000 43 -17.0737 2.00000 44 -16.9367 2.00000 45 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-0.002423 -0.000613 10.88601 2.76307 2.61579 -0.006151 0.005755 -0.004131 11.89008 11.28171 5.05037 0.011337 0.011497 -0.001676 1.50378 1.27693 4.57578 -0.004491 -0.007931 0.016120 10.28684 13.30823 10.31243 -0.016693 -0.004705 -0.000663 2.25404 3.72467 11.02538 -0.014261 -0.006236 -0.005455 1.23224 1.01488 10.83661 0.010763 -0.011392 -0.001829 4.67496 4.43054 5.12231 -0.017086 -0.019134 -0.012159 8.14513 7.44324 4.86210 0.004192 0.014307 -0.002571 2.00567 8.09967 9.16111 -0.001463 -0.010375 -0.002178 5.91851 10.59658 9.38242 -0.010724 -0.000106 0.002260 6.17145 1.44555 3.14589 0.004048 0.001787 0.002988 10.46047 5.66496 9.00467 -0.002461 -0.013939 -0.004143 12.99283 4.89844 5.21080 -0.011861 0.001322 0.004698 8.73547 10.88670 6.93643 0.007373 -0.007565 0.006490 10.19305 9.68461 2.71733 0.000125 0.002771 0.001165 1.34461 9.91296 11.91934 -0.000105 0.005961 -0.005171 1.03671 5.26648 0.46816 0.000120 -0.006474 0.004580 5.20755 10.36598 2.41358 0.011256 0.001043 -0.005288 5.36282 11.62961 4.54602 -0.001058 0.001054 0.003498 2.19914 9.20847 6.19184 -0.004881 0.006485 0.003467 2.05784 7.93434 4.06085 -0.005306 -0.001970 0.002120 6.47288 11.56785 6.70247 0.006844 -0.007768 -0.000279 7.49410 0.08911 7.71004 0.006056 0.001311 0.003853 3.58345 1.72454 8.49710 -0.005115 0.010211 0.007366 2.55586 13.14736 7.49672 0.007109 -0.001019 0.003489 5.33820 6.19315 9.68184 -0.001816 0.004680 -0.005093 8.89805 3.30085 11.86575 -0.003611 -0.003798 0.003484 10.23855 7.69782 0.77847 0.005865 0.002214 0.009253 11.98194 9.43813 0.85003 -0.005588 0.000785 -0.006926 10.09504 11.48292 11.03860 0.003422 -0.001676 -0.010596 8.35733 9.73400 10.93284 0.010265 0.001891 -0.002810 1.25369 11.84798 0.10597 0.014399 -0.000834 -0.008422 1.81559 12.53544 2.42656 0.017137 0.001072 0.007790 11.01344 13.06762 3.24814 -0.000662 0.004239 0.011686 10.45471 12.27932 0.97576 0.004939 0.004797 -0.000867 1.47488 1.83978 7.60477 0.010479 0.010293 0.003786 10.86323 12.21809 7.70893 0.001639 0.003028 -0.004650 9.74772 1.11360 11.94190 -0.006100 -0.008699 -0.011662 9.10584 1.89063 0.71460 0.007837 -0.004586 -0.000571 13.23115 2.67991 1.63994 0.009681 -0.002251 0.005589 0.49606 1.85578 12.88095 0.013234 -0.003519 -0.007749 8.92831 4.06551 1.18252 -0.003578 0.002755 0.001079 7.01415 5.25015 2.22970 0.003861 -0.002905 -0.006372 8.45259 4.14126 6.12535 0.004925 -0.003198 0.004226 10.35349 2.89832 5.07025 -0.009211 0.008470 -0.004702 7.23816 9.10327 7.21556 -0.000560 0.003240 0.002586 3.11883 6.15535 7.17281 -0.006324 -0.003189 -0.004027 1.10914 10.14663 9.28791 -0.009490 -0.017498 -0.005042 13.35213 12.14035 9.93566 0.000581 0.000101 -0.000159 3.58285 0.32506 11.54073 0.004444 0.003317 0.002491 4.74809 11.67371 11.03616 0.001054 -0.002032 0.006065 13.16260 3.36733 11.21668 0.006420 -0.001386 0.006455 11.44218 3.42578 9.42184 0.012331 -0.002036 0.005215 1.17718 5.00646 6.92164 0.000582 -0.000745 -0.014152 2.91282 4.40690 8.57921 -0.014620 -0.002714 -0.001360 11.76897 7.28395 3.71739 0.000673 -0.000068 -0.002616 9.68651 8.42911 8.21838 0.004944 -0.005449 -0.000117 7.76045 10.64619 2.44889 -0.005752 0.000495 -0.001445 6.33648 12.54380 1.72642 0.002033 0.003300 0.004155 7.81711 1.43332 5.00562 0.004295 0.005799 0.005837 9.25247 12.99628 5.73579 -0.002719 0.005902 0.001918 3.98071 2.70900 3.03624 -0.005364 0.009822 0.011892 2.80953 3.45851 0.95804 -0.003337 0.005060 0.000321 5.85424 1.53862 12.05023 -0.003157 -0.003203 -0.007609 7.04143 0.86020 0.62361 0.000896 0.000927 -0.001814 11.21070 6.62801 10.33546 -0.000263 -0.001969 0.004435 3.73496 2.87717 12.19791 -0.002176 -0.003542 -0.001852 ----------------------------------------------------------------------------------- total drift: 0.005955 -0.042090 0.010189 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4431868655 eV energy without entropy= -1428.4919689945 energy(sigma->0) = -1428.45944758 d Force = 0.7886892E-04[ 0.207E-04, 0.137E-03] d Energy = 0.8848120E-04-0.961E-05 d Force = 0.1024308E+01[ 0.102E+01, 0.102E+01] d Ewald = 0.1024308E+01-0.118E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.2434460E-03 (-0.8103013E-02) number of electron 692.0000072 magnetization augmentation part 29.5194645 magnetization free energy = -0.142844343440E+04 energy without entropy= -0.142849221847E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 2) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) :-0.1450638E-03 (-0.1801895E-03) number of electron 692.0000072 magnetization augmentation part 29.5199683 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9602 0.9602 free energy = -0.142844357946E+04 energy without entropy= -0.142849238402E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 3) --------------------------------------- eigenvalue-minimisations : 980 total energy-change (2. order) : 0.8388619E-05 (-0.4993167E-05) number of electron 692.0000072 magnetization augmentation part 29.5199683 magnetization free energy = -0.142844357107E+04 energy without entropy= -0.142849237736E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1042 2 -55.1879 3 -55.2079 4 -57.1239 5 -55.0482 6 -55.2549 7 -55.2700 8 -55.1547 9 -57.1937 10 -57.2174 11 -55.3058 12 -54.3870 13 -54.2718 14 -55.8218 15 -54.3252 16 -54.4411 17 -55.6345 18 -54.2130 19 -54.3152 20 -55.3594 21 -54.3703 22 -54.2055 23 -57.3815 24 -55.4916 25 -55.4886 26 -57.4250 27 -55.3900 28 -55.4961 29 -55.4628 30 -55.3094 31 -57.3598 32 -57.4065 33 -55.2751 34 -54.0774 35 -54.0328 36 -55.3875 37 -53.8335 38 -54.0990 39 -55.5316 40 -54.0964 41 -54.2657 42 -55.2148 43 -54.2272 44 -54.0880 45 -57.2682 46 -55.2944 47 -55.3732 48 -57.2600 49 -55.2390 50 -55.4431 51 -55.2162 52 -55.1612 53 -56.9042 54 -57.4501 55 -55.3323 56 -54.1648 57 -54.2530 58 -55.6563 59 -54.1360 60 -54.2329 61 -55.9360 62 -54.3414 63 -54.5164 64 -55.3580 65 -54.6270 66 -54.4700 67 -57.1724 68 -55.3515 69 -55.3555 70 -57.2427 71 -55.1949 72 -55.2970 73 -55.3435 74 -55.2736 75 -57.2842 76 -57.1337 77 -55.2644 78 -54.1268 79 -54.1831 80 -55.7091 81 -54.0932 82 -54.1469 83 -56.4127 84 -54.9825 85 -54.9843 86 -55.9986 87 -55.1429 88 -54.5781 89 -57.8321 90 -55.5602 91 -55.5658 92 -57.6759 93 -55.3711 94 -55.4008 95 -55.3818 96 -55.3631 97 -57.3101 98 -57.2530 99 -55.4056 100 -54.5027 101 -54.3918 102 -55.8215 103 -54.2735 104 -54.4810 105 -55.4199 106 -53.7479 107 -53.8122 108 -53.6094 109 -53.9406 110 -54.0081 111 -70.2267 112 -70.5729 113 -70.8662 114 -70.8277 115 -70.6470 116 -70.5254 117 -70.5519 118 -70.6527 119 -71.1441 120 -70.7601 121 -77.2214 122 -75.8006 123 -75.7691 124 -75.8962 125 -75.9568 126 -76.8200 127 -76.0564 128 -76.1504 129 -76.1042 130 -76.1136 131 -77.2627 132 -76.0499 133 -75.8965 134 -75.4889 135 -75.7208 136 -77.1573 137 -75.8052 138 -75.9798 139 -75.9737 140 -75.8435 141 -77.0953 142 -76.6591 143 -76.4013 144 -76.0275 145 -75.9461 146 -37.9109 147 -38.0643 148 -37.5755 149 -37.5878 150 -37.7110 151 -37.7208 152 -37.4361 153 -37.4685 154 -37.7163 155 -37.6123 156 -38.3708 157 -38.1739 158 -37.2394 159 -37.3717 160 -36.9132 161 -37.2378 162 -37.2900 163 -37.3828 164 -37.5357 165 -37.3979 166 -38.2489 167 -38.0784 168 -37.2111 169 -37.6757 170 -37.3685 171 -37.3951 172 -37.5803 173 -37.6803 174 -37.9964 175 -37.8265 176 -38.1443 177 -38.2332 178 -37.2304 179 -37.6388 180 -37.3318 181 -37.1622 182 -37.8263 183 -38.0685 184 -38.1469 185 -37.7050 186 -38.2911 187 -38.3274 188 -37.6646 189 -37.7073 190 -37.5620 191 -37.7790 192 -36.8438 193 -37.0086 194 -37.3006 195 -37.5410 196 -39.8085 197 -36.7746 E-fermi : -0.3475 XC(G=0): -7.3933 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9491 2.00000 2 -22.6460 2.00000 3 -22.6256 2.00000 4 -22.5911 2.00000 5 -22.5883 2.00000 6 -22.5346 2.00000 7 -22.5323 2.00000 8 -22.4984 2.00000 9 -22.4210 2.00000 10 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-14.9616 2.00000 61 -14.9457 2.00000 62 -14.7396 2.00000 63 -14.7089 2.00000 64 -14.6784 2.00000 65 -14.3794 2.00000 66 -14.2989 2.00000 67 -14.2490 2.00000 68 -14.1778 2.00000 69 -14.1527 2.00000 70 -14.1317 2.00000 71 -14.0418 2.00000 72 -13.9882 2.00000 73 -13.9431 2.00000 74 -13.9277 2.00000 75 -13.8812 2.00000 76 -13.8221 2.00000 77 -13.6664 2.00000 78 -13.6038 2.00000 79 -13.4454 2.00000 80 -13.3381 2.00000 81 -12.9982 2.00000 82 -12.8740 2.00000 83 -12.8470 2.00000 84 -12.7496 2.00000 85 -12.6149 2.00000 86 -12.5252 2.00000 87 -12.5128 2.00000 88 -12.4598 2.00000 89 -12.4013 2.00000 90 -12.2402 2.00000 91 -12.1313 2.00000 92 -11.9630 2.00000 93 -11.9295 2.00000 94 -11.6995 2.00000 95 -11.6673 2.00000 96 -11.5738 2.00000 97 -11.4216 2.00000 98 -11.4039 2.00000 99 -11.2777 2.00000 100 -11.1684 2.00000 101 -11.1280 2.00000 102 -11.0249 2.00000 103 -11.0009 2.00000 104 -10.9546 2.00000 105 -10.9307 2.00000 106 -10.8544 2.00000 107 -10.7919 2.00000 108 -10.6462 2.00000 109 -10.6076 2.00000 110 -10.5234 2.00000 111 -10.5032 2.00000 112 -10.4839 2.00000 113 -10.3735 2.00000 114 -10.3326 2.00000 115 -10.2895 2.00000 116 -10.2279 2.00000 117 -10.2239 2.00000 118 -10.1578 2.00000 119 -10.1399 2.00000 120 -10.0570 2.00000 121 -10.0115 2.00000 122 -9.9624 2.00000 123 -9.8752 2.00000 124 -9.7546 2.00000 125 -9.6649 2.00000 126 -9.5272 2.00000 127 -9.4245 2.00000 128 -9.3711 2.00000 129 -9.2794 2.00000 130 -9.1704 2.00000 131 -9.1308 2.00000 132 -9.0712 2.00000 133 -9.0522 2.00000 134 -8.9992 2.00000 135 -8.9069 2.00000 136 -8.8163 2.00000 137 -8.7736 2.00000 138 -8.7571 2.00000 139 -8.7387 2.00000 140 -8.6625 2.00000 141 -8.6503 2.00000 142 -8.4212 2.00000 143 -8.3558 2.00000 144 -8.3042 2.00000 145 -8.2379 2.00000 146 -8.1004 2.00000 147 -8.0630 2.00000 148 -8.0388 2.00000 149 -7.9758 2.00000 150 -7.8644 2.00000 151 -7.8215 2.00000 152 -7.8052 2.00000 153 -7.7527 2.00000 154 -7.7428 2.00000 155 -7.6694 2.00000 156 -7.6277 2.00000 157 -7.5839 2.00000 158 -7.5301 2.00000 159 -7.4875 2.00000 160 -7.3813 2.00000 161 -7.3486 2.00000 162 -7.3016 2.00000 163 -7.2576 2.00000 164 -7.1719 2.00000 165 -7.1524 2.00000 166 -7.1143 2.00000 167 -7.0993 2.00000 168 -7.0774 2.00000 169 -7.0750 2.00000 170 -7.0610 2.00000 171 -7.0081 2.00000 172 -6.9864 2.00000 173 -6.9729 2.00000 174 -6.9605 2.00000 175 -6.9213 2.00000 176 -6.8891 2.00000 177 -6.8662 2.00000 178 -6.8434 2.00000 179 -6.8096 2.00000 180 -6.7758 2.00000 181 -6.7671 2.00000 182 -6.7504 2.00000 183 -6.7007 2.00000 184 -6.6929 2.00000 185 -6.6426 2.00000 186 -6.6410 2.00000 187 -6.6147 2.00000 188 -6.5937 2.00000 189 -6.5435 2.00000 190 -6.5270 2.00000 191 -6.4746 2.00000 192 -6.4327 2.00000 193 -6.4132 2.00000 194 -6.3934 2.00000 195 -6.3529 2.00000 196 -6.3340 2.00000 197 -6.3295 2.00000 198 -6.3113 2.00000 199 -6.2919 2.00000 200 -6.2456 2.00000 201 -6.2251 2.00000 202 -6.1816 2.00000 203 -6.1479 2.00000 204 -6.1332 2.00000 205 -6.1030 2.00000 206 -6.0778 2.00000 207 -6.0639 2.00000 208 -6.0512 2.00000 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units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 904.81754 904.81754 904.81754 Ewald -3878.50517 44.80974 -3012.36100 -188.76152 2241.84218 1107.37400 Hartree 5961.38442 9611.13886 6482.26991 -316.36842 1140.53250 203.35556 E(xc) -2773.15794 -2774.84046 -2772.61509 1.02310 5.76797 4.85370 Local -10724.33924-18385.50485-12165.72939 532.54630 -3311.51407 -1231.70872 n-local -1260.25201 -1259.36870 -1258.57147 -8.12540 -0.08013 -5.09833 augment 137.03042 139.29218 140.76614 -0.38086 2.31059 0.24862 Kinetic 11615.09683 11706.42992 11665.18747 -18.58993 -79.86268 -74.79671 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -17.9251510 -13.2257714 -16.2358831 1.3432706 -1.0036375 4.2281089 in kB -11.8079917 -8.7123282 -10.6952055 0.8848644 -0.6611349 2.7852192 external PRESSURE = -10.4051751 kB Pullay stress = 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-0.002938 0.004304 0.000452 5.85399 1.53852 12.05019 -0.003353 -0.003405 -0.006944 7.04121 0.86034 0.62359 -0.002191 0.002834 -0.001660 11.21052 6.62778 10.33552 -0.003400 -0.003066 0.002491 3.73461 2.87700 12.19775 -0.003716 -0.002306 -0.004639 ----------------------------------------------------------------------------------- total drift: 0.010401 -0.041980 0.012578 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4435710741 eV energy without entropy= -1428.4923773648 energy(sigma->0) = -1428.45983984 d Force = 0.3798813E-03[ 0.239E-03, 0.521E-03] d Energy = 0.3842085E-03-0.433E-05 d Force = 0.1266676E+01[ 0.127E+01, 0.127E+01] d Ewald = 0.1266676E+01-0.122E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000384 1 .order -0.000380 -0.000521 -0.000239 (g-gl).g = 0.146E-02 g.g = 0.163E-02 gl.gl = 0.215E-02 g(Force) = 0.163E-02 g(Stress)= 0.000E+00 ortho = 0.121E-03 gamma = 0.67954 trial = 0.30354 opt step = 0.55960 (harmonic = 0.55960) maximal distance =0.00124238 next E = -1428.443667 (d E = -0.00048) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.5281858E-05 (-0.5736108E-02) number of electron 692.0000073 magnetization augmentation part 29.5193841 magnetization free energy = -0.142844358474E+04 energy without entropy= -0.142849239935E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 2) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) :-0.9771226E-04 (-0.1239467E-03) number of electron 692.0000073 magnetization augmentation part 29.5198108 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9976 0.9976 free energy = -0.142844368246E+04 energy without entropy= -0.142849252699E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 3) --------------------------------------- eigenvalue-minimisations : 876 total energy-change (2. order) : 0.5384332E-05 (-0.3647210E-05) number of electron 692.0000073 magnetization augmentation part 29.5198108 magnetization free energy = -0.142844367707E+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 904.81754 904.81754 904.81754 Ewald -3879.55328 43.83959 -3011.41111 -188.35070 2241.52047 1108.19369 Hartree 5960.58836 9610.51114 6482.64740 -316.26935 1140.34937 203.78377 E(xc) -2773.15392 -2774.83701 -2772.60834 1.02471 5.76717 4.85470 Local -10722.48552-18383.98852-12166.98988 532.09028 -3311.01400 -1232.84256 n-local -1260.23721 -1259.36534 -1258.56935 -8.12396 -0.07726 -5.09601 augment 137.02775 139.29374 140.76432 -0.38270 2.30995 0.24575 Kinetic 11615.03634 11706.46802 11665.12725 -18.65217 -79.85441 -74.87399 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -17.9599398 -13.2608497 -16.2221539 1.3361172 -0.9987022 4.2653403 in kB -11.8309085 -8.7354357 -10.6861615 0.8801522 -0.6578838 2.8097449 external PRESSURE = -10.4175019 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.403385510 13.470739210 13.470739210 0.074608016 0.074234976 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.491E+02 -.134E+02 -.766E+02 0.527E+02 0.145E+02 0.789E+02 -.355E+01 -.114E+01 -.226E+01 0.247E-02 0.268E-03 0.216E-02 -.558E+02 0.701E+02 -.961E+02 0.563E+02 -.708E+02 0.967E+02 -.523E+00 0.652E+00 -.582E+00 0.141E-02 0.891E-03 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2.56641 -0.011629 0.004372 0.007383 11.49515 12.35105 1.29352 -0.010271 -0.004208 -0.014970 12.49581 12.31767 5.29046 0.010221 0.008332 0.004337 12.54597 13.03340 6.57000 -0.000983 0.002814 -0.006349 0.19350 0.48615 6.50354 -0.001342 0.002815 -0.006377 0.67719 0.53937 5.07963 -0.011041 -0.012875 0.001530 0.61168 1.17745 7.63678 -0.002974 0.004322 0.004391 13.24744 0.97099 8.78616 0.011408 -0.006738 -0.005124 12.08584 0.20424 8.76269 -0.009956 -0.000732 0.000964 11.72281 12.88987 7.67526 0.013571 0.008701 -0.012982 11.39288 0.30656 10.05863 -0.017221 -0.002624 0.009713 0.04643 1.49573 10.19997 0.002238 0.019478 0.014140 11.86389 1.47197 12.21637 -0.005385 -0.002127 -0.003486 10.51574 1.48428 12.61754 -0.010821 -0.000947 -0.004042 10.15418 1.92805 0.41695 -0.023584 0.001457 0.017616 11.12872 2.39151 1.30184 0.010619 -0.006216 -0.000637 12.47232 2.36020 0.92367 0.005996 0.005523 0.016119 12.84161 1.89180 13.13743 0.015283 -0.002929 -0.010745 9.74162 3.38229 3.06365 -0.000520 0.005296 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-0.010799 0.000662 3.05353 12.99329 11.02671 0.013005 0.006244 0.003484 3.70808 11.79458 10.74483 0.006580 -0.000753 0.003292 1.49260 3.64794 10.05532 -0.037528 0.009297 -0.042689 0.09241 3.06934 10.20701 0.008099 -0.006733 0.019862 12.49991 3.59289 9.21931 -0.008150 0.012228 -0.012742 12.89895 4.30232 8.13848 -0.013526 -0.005575 0.007457 0.90416 4.52864 7.86253 0.006986 0.012205 -0.028559 1.86012 4.18935 8.75648 -0.003957 -0.012631 0.008774 11.01518 5.86837 7.92627 -0.001632 -0.001218 -0.002975 10.81665 6.99723 7.01401 -0.001730 -0.000076 -0.001845 11.46047 6.70968 5.80144 0.004061 -0.004166 0.006382 12.24130 5.46112 5.98718 -0.005738 0.003548 -0.004455 11.33903 7.53575 4.68726 -0.002804 -0.000928 0.002979 10.58561 8.68432 4.90408 -0.001982 0.001319 -0.003483 10.06479 9.01855 6.15618 0.001126 0.002068 -0.002439 10.13828 8.18236 7.25702 0.005155 -0.010144 0.002275 9.28961 10.26666 6.03171 0.005696 0.000527 0.001300 10.05233 9.66651 3.92527 -0.001211 0.003808 0.008403 8.57293 11.69635 4.14863 0.000081 -0.002454 0.001247 7.78148 11.58518 3.00185 -0.007491 0.003312 -0.002698 6.99059 12.65767 2.58993 0.001365 0.000968 0.004315 6.99597 0.37279 3.33866 0.001771 -0.002738 0.003226 7.83247 0.49700 4.45288 0.006243 0.002104 0.004489 8.62270 12.90568 4.85318 -0.002071 0.008645 0.004488 5.55372 1.73170 1.94239 -0.001911 0.007588 0.002442 4.36707 2.46182 2.04695 -0.003785 0.006568 0.010328 3.72709 2.87361 0.88127 -0.001464 0.003791 0.001812 4.25227 2.55134 13.09710 -0.002854 -0.000553 0.002920 5.43497 1.81692 13.01715 0.000241 -0.003535 -0.002856 6.10573 1.41353 0.69978 0.007023 -0.005642 0.000368 11.99142 6.88106 10.94902 0.008418 0.005071 0.003383 3.38729 8.49060 1.83919 0.002667 0.008335 0.006690 6.16063 2.15007 8.83048 -0.009395 -0.010766 -0.004949 8.35592 7.44256 12.36493 0.004755 0.009851 0.001034 13.32596 13.01649 4.39537 0.001467 -0.003416 -0.020340 12.21694 1.05426 10.90000 -0.005937 -0.005303 0.004244 6.68080 5.63417 4.89195 -0.005937 -0.014051 0.000242 3.74924 9.66320 9.48609 -0.007136 0.002672 0.003373 11.97902 5.02800 7.33145 0.009719 -0.000401 0.001516 9.26267 10.57718 4.66929 0.005861 -0.000476 -0.012904 3.76057 11.09621 6.71980 0.007682 0.009283 0.007009 12.10698 4.86521 12.10750 0.002099 -0.001751 0.004387 12.46082 8.98233 10.06931 0.003556 -0.009022 0.008451 3.08563 6.24379 2.44876 -0.004521 -0.008697 0.000527 3.31355 10.49165 0.61020 -0.001007 -0.007163 -0.008669 12.19979 11.48152 12.63908 -0.002872 -0.003952 0.001090 7.72522 1.04652 10.19284 -0.002461 -0.010723 0.008687 4.77463 3.82361 7.96513 0.013530 0.003128 0.003680 9.71488 5.74826 13.28848 -0.007134 -0.001611 0.002267 6.44357 8.41738 11.39289 -0.000219 0.008383 -0.001719 10.88619 2.76285 2.61587 -0.006334 0.005475 -0.004789 11.89079 11.28154 5.05015 0.001937 -0.003815 -0.004546 1.50452 1.27691 4.57618 0.003197 -0.001409 0.007575 10.28642 13.30826 10.31218 0.021575 0.013561 -0.008997 2.25420 3.72491 11.02504 0.024301 -0.001825 0.035060 1.23282 1.01509 10.83628 -0.003510 -0.003334 -0.004832 4.67318 4.43052 5.12236 -0.000761 0.003618 -0.007073 8.14455 7.44349 4.86100 -0.025481 -0.004513 0.009284 2.00534 8.09959 9.16176 0.011306 -0.004348 -0.002451 5.91881 10.59666 9.38222 0.001599 0.011195 0.006874 6.17179 1.44628 3.14615 -0.003574 0.007671 -0.004888 10.45907 5.66385 9.00405 0.000408 -0.014504 -0.000619 12.99237 4.89760 5.21055 -0.010487 -0.001351 0.004146 8.73608 10.88666 6.93685 0.005530 -0.004553 0.004389 10.19328 9.68463 2.71750 0.000991 0.002982 -0.001364 1.34473 9.91248 11.91944 -0.001490 0.000975 -0.004424 1.03674 5.26652 0.46840 -0.000917 -0.008195 0.004178 5.20823 10.36624 2.41419 0.002507 -0.002223 0.006948 5.36273 11.62978 4.54667 -0.006758 -0.005248 0.004014 2.19875 9.20900 6.19168 -0.006189 0.004556 0.002566 2.05790 7.93481 4.06114 -0.007175 -0.004460 -0.000748 6.47346 11.56783 6.70273 -0.002461 0.001995 0.003313 7.49403 0.08921 7.71053 0.001395 0.000324 0.002506 3.58321 1.72444 8.49730 -0.002786 0.011106 0.007729 2.55654 13.14711 7.49709 0.000888 0.001237 0.003513 5.33842 6.19282 9.68128 -0.001287 0.005189 -0.004855 8.89769 3.30121 11.86636 0.002433 -0.007737 0.007958 10.23897 7.69846 0.77910 0.004879 0.002933 0.007867 11.98230 9.43889 0.84949 -0.000796 0.000777 -0.001351 10.09551 11.48253 11.03764 0.001711 0.003114 -0.014309 8.35809 9.73342 10.93271 0.000692 0.002608 -0.011206 1.25491 11.84832 0.10649 0.004970 0.001435 -0.000599 1.81589 12.53537 2.42707 0.006388 0.000936 0.003322 11.01377 13.06751 3.24806 0.004922 0.002054 0.004656 10.45564 12.27977 0.97567 0.013779 0.004152 0.000584 1.47484 1.83981 7.60478 0.009830 0.009986 0.002153 10.86362 12.21834 7.70854 -0.014269 -0.007679 -0.002151 9.74718 1.11344 11.94236 -0.007594 -0.008625 -0.010264 9.10644 1.89050 0.71494 0.014821 -0.004874 -0.002864 13.23198 2.67926 1.63920 0.002314 -0.005458 -0.001948 0.49570 1.85540 12.88005 -0.002335 -0.003866 -0.004643 8.92846 4.06535 1.18225 -0.003035 0.002546 -0.001598 7.01421 5.25006 2.22962 0.000752 -0.001179 -0.008874 8.45245 4.14130 6.12507 0.001487 -0.001127 0.016677 10.35333 2.89867 5.06961 -0.001426 0.002953 0.006406 7.23781 9.10276 7.21541 0.004275 0.006584 0.001225 3.11810 6.15609 7.17308 -0.010791 -0.008517 -0.005311 1.10824 10.14681 9.28802 -0.004213 -0.011713 -0.000459 13.35233 12.14111 9.93588 0.012113 -0.000330 0.001325 3.58378 0.32467 11.54064 0.003126 0.000546 0.001458 4.74770 11.67266 11.03626 -0.002818 -0.000436 0.005409 13.16315 3.36755 11.21698 0.008540 -0.003868 -0.006890 11.44266 3.42570 9.42196 0.011119 -0.001553 0.004064 1.17741 5.00574 6.92081 -0.004633 -0.006846 -0.000549 2.91225 4.40686 8.57905 -0.001478 0.000811 -0.010388 11.76878 7.28367 3.71753 0.002867 -0.000820 -0.007403 9.68673 8.42900 8.21827 0.003839 -0.004847 0.003451 7.75990 10.64650 2.44911 -0.005289 -0.001782 -0.002398 6.33646 12.54457 1.72673 0.000959 0.002255 0.002647 7.81757 1.43374 5.00601 0.004952 0.000237 0.003097 9.25234 12.99606 5.73585 -0.001534 0.006420 0.003662 3.98018 2.70997 3.03640 -0.000763 0.007416 -0.001308 2.80966 3.45909 0.95761 -0.002422 0.003621 0.000518 5.85377 1.53844 12.05016 -0.003537 -0.003517 -0.006259 7.04101 0.86046 0.62358 -0.004886 0.004546 -0.001496 11.21037 6.62759 10.33556 -0.006098 -0.004022 0.000789 3.73431 2.87686 12.19761 -0.005017 -0.001209 -0.007097 ----------------------------------------------------------------------------------- total drift: 0.002888 -0.044734 0.013457 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4436770725 eV energy without entropy= -1428.4925225725 energy(sigma->0) = -1428.45995891 d Force = 0.1041043E-03[ 0.700E-05, 0.201E-03] d Energy = 0.1059984E-03-0.189E-05 d Force = 0.1068408E+01[ 0.107E+01, 0.107E+01] d Ewald = 0.1068407E+01 0.611E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.2026947E-03 (-0.8702686E-02) number of electron 692.0000073 magnetization augmentation part 29.5189519 magnetization free energy = -0.142844388515E+04 energy without entropy= -0.142849275775E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 2) --------------------------------------- eigenvalue-minimisations : 1036 total energy-change (2. order) :-0.1512289E-03 (-0.1906904E-03) number of electron 692.0000073 magnetization augmentation part 29.5192235 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9793 0.9793 free energy = -0.142844403638E+04 energy without entropy= -0.142849293542E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 3) --------------------------------------- eigenvalue-minimisations : 996 total energy-change (2. order) : 0.9406474E-05 (-0.4585955E-05) number of electron 692.0000073 magnetization augmentation part 29.5192235 magnetization free energy = -0.142844402697E+04 energy without entropy= -0.142849293801E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1044 2 -55.1889 3 -55.2089 4 -57.1245 5 -55.0487 6 -55.2557 7 -55.2708 8 -55.1554 9 -57.1947 10 -57.2185 11 -55.3063 12 -54.3874 13 -54.2713 14 -55.8213 15 -54.3248 16 -54.4409 17 -55.6344 18 -54.2129 19 -54.3147 20 -55.3589 21 -54.3706 22 -54.2050 23 -57.3815 24 -55.4915 25 -55.4883 26 -57.4247 27 -55.3896 28 -55.4959 29 -55.4623 30 -55.3092 31 -57.3601 32 -57.4074 33 -55.2760 34 -54.0785 35 -54.0332 36 -55.3885 37 -53.8345 38 -54.0993 39 -55.5321 40 -54.0970 41 -54.2658 42 -55.2145 43 -54.2272 44 -54.0876 45 -57.2691 46 -55.2942 47 -55.3729 48 -57.2596 49 -55.2390 50 -55.4433 51 -55.2156 52 -55.1609 53 -56.9061 54 -57.4505 55 -55.3324 56 -54.1654 57 -54.2525 58 -55.6565 59 -54.1363 60 -54.2327 61 -55.9360 62 -54.3416 63 -54.5165 64 -55.3581 65 -54.6268 66 -54.4694 67 -57.1735 68 -55.3512 69 -55.3547 70 -57.2422 71 -55.1942 72 -55.2966 73 -55.3423 74 -55.2729 75 -57.2838 76 -57.1340 77 -55.2629 78 -54.1266 79 -54.1817 80 -55.7077 81 -54.0920 82 -54.1455 83 -56.4112 84 -54.9822 85 -54.9834 86 -55.9984 87 -55.1441 88 -54.5787 89 -57.8323 90 -55.5604 91 -55.5658 92 -57.6758 93 -55.3713 94 -55.4009 95 -55.3816 96 -55.3630 97 -57.3095 98 -57.2540 99 -55.4059 100 -54.5029 101 -54.3916 102 -55.8217 103 -54.2738 104 -54.4809 105 -55.4204 106 -53.7490 107 -53.8125 108 -53.6093 109 -53.9407 110 -54.0083 111 -70.2273 112 -70.5743 113 -70.8658 114 -70.8275 115 -70.6475 116 -70.5279 117 -70.5509 118 -70.6536 119 -71.1431 120 -70.7611 121 -77.2203 122 -75.8003 123 -75.7693 124 -75.8964 125 -75.9572 126 -76.8200 127 -76.0566 128 -76.1500 129 -76.1056 130 -76.1151 131 -77.2610 132 -76.0515 133 -75.8968 134 -75.4913 135 -75.7189 136 -77.1549 137 -75.8059 138 -75.9787 139 -75.9730 140 -75.8436 141 -77.0951 142 -76.6595 143 -76.4019 144 -76.0260 145 -75.9471 146 -37.9095 147 -38.0648 148 -37.5748 149 -37.5873 150 -37.7112 151 -37.7220 152 -37.4357 153 -37.4684 154 -37.7172 155 -37.6138 156 -38.3687 157 -38.1740 158 -37.2397 159 -37.3719 160 -36.9139 161 -37.2398 162 -37.2897 163 -37.3806 164 -37.5355 165 -37.3985 166 -38.2473 167 -38.0788 168 -37.2110 169 -37.6785 170 -37.3685 171 -37.3935 172 -37.5796 173 -37.6820 174 -37.9976 175 -37.8271 176 -38.1426 177 -38.2326 178 -37.2272 179 -37.6381 180 -37.3319 181 -37.1610 182 -37.8247 183 -38.0704 184 -38.1485 185 -37.7068 186 -38.2909 187 -38.3268 188 -37.6648 189 -37.7069 190 -37.5610 191 -37.7792 192 -36.8428 193 -37.0075 194 -37.2999 195 -37.5409 196 -39.8096 197 -36.7758 E-fermi : -0.3482 XC(G=0): -7.3934 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9492 2.00000 2 -22.6430 2.00000 3 -22.6244 2.00000 4 -22.5880 2.00000 5 -22.5869 2.00000 6 -22.5354 2.00000 7 -22.5305 2.00000 8 -22.4983 2.00000 9 -22.4224 2.00000 10 -22.4005 2.00000 11 -22.3576 2.00000 12 -22.3534 2.00000 13 -22.3089 2.00000 14 -22.2472 2.00000 15 -22.1806 2.00000 16 -22.0616 2.00000 17 -22.0453 2.00000 18 -21.9378 2.00000 19 -21.8852 2.00000 20 -21.8472 2.00000 21 -21.8381 2.00000 22 -21.8142 2.00000 23 -21.7575 2.00000 24 -21.6947 2.00000 25 -21.4531 2.00000 26 -20.2389 2.00000 27 -19.9137 2.00000 28 -19.8479 2.00000 29 -19.8424 2.00000 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-0.001455 -0.008870 -0.008643 12.19999 11.48176 12.63894 -0.000390 -0.003698 -0.001496 7.72483 1.04621 10.19360 -0.004980 -0.003840 0.007056 4.77530 3.82365 7.96461 0.017127 0.000140 0.006461 9.71449 5.74851 13.28880 -0.003980 -0.001174 0.006070 6.44320 8.41747 11.39242 0.004096 0.005319 0.000505 10.88620 2.76282 2.61585 -0.002803 0.004512 -0.003206 11.89118 11.28140 5.04997 0.004076 -0.000096 -0.001676 1.50494 1.27689 4.57650 -0.000546 -0.005134 0.007339 10.28650 13.30846 10.31192 0.004314 0.007526 -0.002839 2.25461 3.72501 11.02535 -0.006026 -0.002183 -0.010237 1.23307 1.01515 10.83604 -0.006748 0.000975 -0.002780 4.67224 4.43056 5.12228 0.001942 0.007444 -0.006853 8.14390 7.44356 4.86057 -0.014580 -0.001564 0.002100 2.00532 8.09949 9.16207 0.015232 -0.001124 -0.001145 5.91899 10.59686 9.38221 -0.009496 -0.000663 0.002615 6.17191 1.44676 3.14622 -0.002494 0.005822 -0.003908 10.45835 5.66308 9.00373 0.002359 -0.012670 -0.001214 12.99199 4.89714 5.21048 -0.005698 -0.005099 -0.002021 8.73647 10.88658 6.93713 0.005098 -0.002660 0.001054 10.19342 9.68468 2.71757 0.001034 0.002390 0.004102 1.34478 9.91225 11.91943 -0.001984 -0.000729 -0.004319 1.03675 5.26643 0.46857 -0.001583 -0.009458 0.004059 5.20862 10.36634 2.41460 0.003429 -0.001307 0.005785 5.36259 11.62980 4.54706 -0.005317 -0.003623 0.004852 2.19846 9.20934 6.19164 -0.007877 0.002888 0.003101 2.05782 7.93499 4.06127 -0.008399 -0.006322 -0.003292 6.47373 11.56785 6.70291 -0.002067 -0.000271 0.002071 7.49401 0.08926 7.71082 0.002855 -0.000185 0.001943 3.58304 1.72455 8.49751 -0.001282 0.011783 0.008073 2.55690 13.14701 7.49733 -0.005475 0.001267 0.003148 5.33851 6.19272 9.68092 0.002707 0.003049 -0.002224 8.89754 3.30129 11.86679 0.000626 -0.006089 0.007229 10.23925 7.69883 0.77953 0.004290 0.003669 0.006876 11.98248 9.43929 0.84920 -0.002188 0.000497 -0.001749 10.09577 11.48238 11.03695 0.000639 0.000561 -0.012388 8.35849 9.73316 10.93249 -0.000852 0.002338 -0.011894 1.25560 11.84851 0.10676 0.006439 0.000325 -0.002309 1.81613 12.53534 2.42738 0.004142 0.000975 0.002162 11.01401 13.06748 3.24808 0.002822 0.002384 0.004388 10.45631 12.28007 0.97563 0.006703 0.002462 -0.003210 1.47496 1.83996 7.60481 0.004476 0.005949 0.001508 10.86362 12.21837 7.70831 -0.011298 -0.004929 -0.002390 9.74680 1.11323 11.94246 -0.007375 -0.007437 -0.007787 9.10695 1.89036 0.71507 0.001390 -0.004908 0.002278 13.23244 2.67885 1.63879 0.002977 -0.004551 -0.000292 0.49547 1.85515 12.87952 -0.002805 -0.004359 -0.005218 8.92850 4.06530 1.18209 -0.002553 0.001701 0.001964 7.01425 5.25000 2.22946 -0.000368 -0.000962 -0.010915 8.45240 4.14130 6.12515 0.000381 -0.000731 0.013583 10.35323 2.89889 5.06937 -0.001386 0.002738 0.008313 7.23770 9.10259 7.21535 0.000813 0.004251 0.000934 3.11757 6.15636 7.17314 -0.007430 -0.007391 -0.005975 1.10772 10.14675 9.28807 -0.001555 -0.006495 0.002793 13.35260 12.14150 9.93601 0.006698 0.001388 0.000693 3.58431 0.32448 11.54062 0.004373 0.002226 0.002768 4.74746 11.67212 11.03639 -0.001008 -0.000508 0.005784 13.16355 3.36760 11.21705 0.007669 -0.001699 -0.005130 11.44306 3.42564 9.42207 0.004362 -0.001440 0.003443 1.17747 5.00528 6.92038 -0.003485 -0.003486 -0.006178 2.91193 4.40685 8.57882 0.003007 0.000530 -0.011295 11.76871 7.28351 3.71750 0.001985 -0.000286 -0.005255 9.68690 8.42888 8.21826 0.003830 -0.005261 0.004416 7.75955 10.64663 2.44919 -0.005126 -0.001271 -0.002258 6.33646 12.54500 1.72693 0.000496 0.002035 0.002287 7.81787 1.43396 5.00625 0.005211 -0.001679 0.002017 9.25225 12.99603 5.73593 -0.000633 0.006693 0.004821 3.97990 2.71058 3.03647 0.000119 0.007065 -0.003655 2.80970 3.45945 0.95740 -0.001633 0.002697 0.000383 5.85348 1.53831 12.05003 -0.004052 -0.003533 -0.004777 7.04073 0.86065 0.62355 -0.002347 0.002956 -0.001151 11.21013 6.62732 10.33562 -0.003048 -0.002887 0.003172 3.73391 2.87669 12.19735 -0.004995 -0.001013 -0.006342 ----------------------------------------------------------------------------------- total drift: 0.002191 -0.042950 0.009896 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4440269739 eV energy without entropy= -1428.4929380090 energy(sigma->0) = -1428.46033065 d Force = 0.3453251E-03[ 0.231E-03, 0.459E-03] d Energy = 0.3499014E-03-0.458E-05 d Force = 0.1839519E+01[ 0.184E+01, 0.184E+01] d Ewald = 0.1839519E+01 0.466E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000350 1 .order -0.000345 -0.000459 -0.000231 (g-gl).g = 0.165E-02 g.g = 0.158E-02 gl.gl = 0.163E-02 g(Force) = 0.158E-02 g(Stress)= 0.000E+00 ortho = 0.274E-04 gamma = 1.00652 trial = 0.28632 opt step = 0.57670 (harmonic = 0.57670) maximal distance =0.00153039 next E = -1428.444140 (d E = -0.00046) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.3421644E-04 (-0.8913252E-02) number of electron 692.0000074 magnetization augmentation part 29.5183463 magnetization free energy = -0.142844400216E+04 energy without entropy= -0.142849292912E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 2) --------------------------------------- eigenvalue-minimisations : 1036 total energy-change (2. order) :-0.1503821E-03 (-0.1918075E-03) number of electron 692.0000074 magnetization augmentation part 29.5186518 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9982 0.9982 free energy = -0.142844415255E+04 energy without entropy= -0.142849313038E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 3) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) : 0.9308918E-05 (-0.4833778E-05) number of electron 692.0000074 magnetization augmentation part 29.5186518 magnetization free energy = -0.142844414324E+04 energy without entropy= -0.142849312747E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1043 2 -55.1893 3 -55.2092 4 -57.1246 5 -55.0490 6 -55.2561 7 -55.2713 8 -55.1557 9 -57.1953 10 -57.2189 11 -55.3065 12 -54.3875 13 -54.2709 14 -55.8211 15 -54.3247 16 -54.4408 17 -55.6344 18 -54.2128 19 -54.3144 20 -55.3587 21 -54.3708 22 -54.2046 23 -57.3815 24 -55.4915 25 -55.4881 26 -57.4246 27 -55.3893 28 -55.4958 29 -55.4621 30 -55.3091 31 -57.3603 32 -57.4079 33 -55.2766 34 -54.0791 35 -54.0334 36 -55.3893 37 -53.8353 38 -54.0996 39 -55.5331 40 -54.0978 41 -54.2661 42 -55.2148 43 -54.2275 44 -54.0876 45 -57.2699 46 -55.2944 47 -55.3732 48 -57.2594 49 -55.2393 50 -55.4436 51 -55.2154 52 -55.1612 53 -56.9075 54 -57.4510 55 -55.3327 56 -54.1660 57 -54.2522 58 -55.6568 59 -54.1367 60 -54.2328 61 -55.9358 62 -54.3414 63 -54.5164 64 -55.3580 65 -54.6266 66 -54.4691 67 -57.1737 68 -55.3506 69 -55.3539 70 -57.2420 71 -55.1936 72 -55.2961 73 -55.3414 74 -55.2724 75 -57.2834 76 -57.1340 77 -55.2623 78 -54.1267 79 -54.1809 80 -55.7071 81 -54.0914 82 -54.1447 83 -56.4104 84 -54.9826 85 -54.9832 86 -55.9987 87 -55.1457 88 -54.5803 89 -57.8327 90 -55.5610 91 -55.5662 92 -57.6761 93 -55.3719 94 -55.4014 95 -55.3820 96 -55.3634 97 -57.3098 98 -57.2546 99 -55.4065 100 -54.5033 101 -54.3918 102 -55.8220 103 -54.2742 104 -54.4811 105 -55.4207 106 -53.7494 107 -53.8124 108 -53.6090 109 -53.9405 110 -54.0082 111 -70.2276 112 -70.5745 113 -70.8661 114 -70.8280 115 -70.6484 116 -70.5291 117 -70.5501 118 -70.6546 119 -71.1426 120 -70.7622 121 -77.2200 122 -75.7998 123 -75.7695 124 -75.8966 125 -75.9574 126 -76.8211 127 -76.0561 128 -76.1494 129 -76.1060 130 -76.1153 131 -77.2600 132 -76.0519 133 -75.8963 134 -75.4944 135 -75.7147 136 -77.1531 137 -75.8062 138 -75.9794 139 -75.9724 140 -75.8424 141 -77.0948 142 -76.6599 143 -76.4026 144 -76.0259 145 -75.9471 146 -37.9090 147 -38.0651 148 -37.5756 149 -37.5875 150 -37.7113 151 -37.7227 152 -37.4365 153 -37.4686 154 -37.7176 155 -37.6149 156 -38.3666 157 -38.1730 158 -37.2400 159 -37.3712 160 -36.9140 161 -37.2404 162 -37.2909 163 -37.3798 164 -37.5363 165 -37.4006 166 -38.2459 167 -38.0776 168 -37.2109 169 -37.6824 170 -37.3696 171 -37.3934 172 -37.5784 173 -37.6828 174 -37.9970 175 -37.8267 176 -38.1407 177 -38.2314 178 -37.2252 179 -37.6394 180 -37.3323 181 -37.1604 182 -37.8253 183 -38.0725 184 -38.1522 185 -37.7082 186 -38.2904 187 -38.3267 188 -37.6649 189 -37.7069 190 -37.5607 191 -37.7795 192 -36.8426 193 -37.0065 194 -37.2991 195 -37.5416 196 -39.8093 197 -36.7752 E-fermi : -0.3485 XC(G=0): -7.3935 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9494 2.00000 2 -22.6409 2.00000 3 -22.6242 2.00000 4 -22.5865 2.00000 5 -22.5856 2.00000 6 -22.5354 2.00000 7 -22.5291 2.00000 8 -22.4981 2.00000 9 -22.4238 2.00000 10 -22.4004 2.00000 11 -22.3579 2.00000 12 -22.3531 2.00000 13 -22.3074 2.00000 14 -22.2479 2.00000 15 -22.1810 2.00000 16 -22.0600 2.00000 17 -22.0455 2.00000 18 -21.9372 2.00000 19 -21.8843 2.00000 20 -21.8469 2.00000 21 -21.8354 2.00000 22 -21.8147 2.00000 23 -21.7622 2.00000 24 -21.6950 2.00000 25 -21.4405 2.00000 26 -20.2393 2.00000 27 -19.9135 2.00000 28 -19.8482 2.00000 29 -19.8430 2.00000 30 -19.7387 2.00000 31 -19.7007 2.00000 32 -19.6888 2.00000 33 -19.6589 2.00000 34 -19.6151 2.00000 35 -19.3377 2.00000 36 -18.1267 2.00000 37 -18.0623 2.00000 38 -17.9342 2.00000 39 -17.8962 2.00000 40 -17.7034 2.00000 41 -17.2453 2.00000 42 -17.0908 2.00000 43 -17.0738 2.00000 44 -16.9358 2.00000 45 -16.8602 2.00000 46 -16.8036 2.00000 47 -16.7221 2.00000 48 -16.6468 2.00000 49 -16.5487 2.00000 50 -16.3620 2.00000 51 -15.9807 2.00000 52 -15.9115 2.00000 53 -15.8180 2.00000 54 -15.7103 2.00000 55 -15.5762 2.00000 56 -15.3221 2.00000 57 -15.2372 2.00000 58 -15.2122 2.00000 59 -15.0348 2.00000 60 -14.9601 2.00000 61 -14.9443 2.00000 62 -14.7404 2.00000 63 -14.7095 2.00000 64 -14.6778 2.00000 65 -14.3798 2.00000 66 -14.2984 2.00000 67 -14.2492 2.00000 68 -14.1775 2.00000 69 -14.1526 2.00000 70 -14.1318 2.00000 71 -14.0421 2.00000 72 -13.9889 2.00000 73 -13.9433 2.00000 74 -13.9258 2.00000 75 -13.8807 2.00000 76 -13.8217 2.00000 77 -13.6666 2.00000 78 -13.6015 2.00000 79 -13.4460 2.00000 80 -13.3386 2.00000 81 -12.9984 2.00000 82 -12.8742 2.00000 83 -12.8460 2.00000 84 -12.7482 2.00000 85 -12.6149 2.00000 86 -12.5234 2.00000 87 -12.5112 2.00000 88 -12.4613 2.00000 89 -12.4016 2.00000 90 -12.2402 2.00000 91 -12.1324 2.00000 92 -11.9638 2.00000 93 -11.9285 2.00000 94 -11.6994 2.00000 95 -11.6665 2.00000 96 -11.5736 2.00000 97 -11.4225 2.00000 98 -11.4037 2.00000 99 -11.2789 2.00000 100 -11.1678 2.00000 101 -11.1283 2.00000 102 -11.0249 2.00000 103 -11.0010 2.00000 104 -10.9528 2.00000 105 -10.9306 2.00000 106 -10.8556 2.00000 107 -10.7909 2.00000 108 -10.6477 2.00000 109 -10.6078 2.00000 110 -10.5241 2.00000 111 -10.5030 2.00000 112 -10.4842 2.00000 113 -10.3741 2.00000 114 -10.3325 2.00000 115 -10.2894 2.00000 116 -10.2272 2.00000 117 -10.2233 2.00000 118 -10.1575 2.00000 119 -10.1400 2.00000 120 -10.0562 2.00000 121 -10.0111 2.00000 122 -9.9623 2.00000 123 -9.8747 2.00000 124 -9.7553 2.00000 125 -9.6648 2.00000 126 -9.5274 2.00000 127 -9.4246 2.00000 128 -9.3718 2.00000 129 -9.2804 2.00000 130 -9.1711 2.00000 131 -9.1302 2.00000 132 -9.0719 2.00000 133 -9.0525 2.00000 134 -8.9994 2.00000 135 -8.9060 2.00000 136 -8.8160 2.00000 137 -8.7727 2.00000 138 -8.7554 2.00000 139 -8.7396 2.00000 140 -8.6634 2.00000 141 -8.6507 2.00000 142 -8.4213 2.00000 143 -8.3552 2.00000 144 -8.3036 2.00000 145 -8.2390 2.00000 146 -8.1005 2.00000 147 -8.0627 2.00000 148 -8.0382 2.00000 149 -7.9750 2.00000 150 -7.8635 2.00000 151 -7.8213 2.00000 152 -7.8045 2.00000 153 -7.7523 2.00000 154 -7.7417 2.00000 155 -7.6687 2.00000 156 -7.6272 2.00000 157 -7.5839 2.00000 158 -7.5303 2.00000 159 -7.4883 2.00000 160 -7.3804 2.00000 161 -7.3476 2.00000 162 -7.3019 2.00000 163 -7.2571 2.00000 164 -7.1717 2.00000 165 -7.1520 2.00000 166 -7.1139 2.00000 167 -7.0986 2.00000 168 -7.0774 2.00000 169 -7.0739 2.00000 170 -7.0597 2.00000 171 -7.0082 2.00000 172 -6.9860 2.00000 173 -6.9719 2.00000 174 -6.9598 2.00000 175 -6.9211 2.00000 176 -6.8893 2.00000 177 -6.8659 2.00000 178 -6.8428 2.00000 179 -6.8092 2.00000 180 -6.7755 2.00000 181 -6.7670 2.00000 182 -6.7502 2.00000 183 -6.7007 2.00000 184 -6.6923 2.00000 185 -6.6421 2.00000 186 -6.6405 2.00000 187 -6.6155 2.00000 188 -6.5935 2.00000 189 -6.5433 2.00000 190 -6.5272 2.00000 191 -6.4741 2.00000 192 -6.4332 2.00000 193 -6.4132 2.00000 194 -6.3937 2.00000 195 -6.3531 2.00000 196 -6.3345 2.00000 197 -6.3297 2.00000 198 -6.3113 2.00000 199 -6.2917 2.00000 200 -6.2460 2.00000 201 -6.2251 2.00000 202 -6.1819 2.00000 203 -6.1484 2.00000 204 -6.1332 2.00000 205 -6.1033 2.00000 206 -6.0777 2.00000 207 -6.0635 2.00000 208 -6.0511 2.00000 209 -6.0037 2.00000 210 -5.9839 2.00000 211 -5.9594 2.00000 212 -5.9499 2.00000 213 -5.9031 2.00000 214 -5.8964 2.00000 215 -5.8681 2.00000 216 -5.8604 2.00000 217 -5.8445 2.00000 218 -5.8197 2.00000 219 -5.8059 2.00000 220 -5.7797 2.00000 221 -5.7513 2.00000 222 -5.7241 2.00000 223 -5.7059 2.00000 224 -5.6645 2.00000 225 -5.6442 2.00000 226 -5.6352 2.00000 227 -5.5905 2.00000 228 -5.5705 2.00000 229 -5.5277 2.00000 230 -5.5054 2.00000 231 -5.4847 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4441432371 eV energy without entropy= -1428.4931274663 energy(sigma->0) = -1428.46047131 d Force = 0.1148858E-03[-0.480E-05, 0.235E-03] d Energy = 0.1162632E-03-0.138E-05 d Force = 0.1865761E+01[ 0.187E+01, 0.187E+01] d Ewald = 0.1865761E+01 0.181E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1613223E-03 (-0.1043405E-01) number of electron 692.0000073 magnetization augmentation part 29.5183675 magnetization free energy = -0.142844431387E+04 energy without entropy= -0.142849332535E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 2) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) :-0.1790272E-03 (-0.2278138E-03) number of electron 692.0000073 magnetization augmentation part 29.5186228 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9549 0.9549 free energy = -0.142844449290E+04 energy without entropy= -0.142849353381E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 3) --------------------------------------- eigenvalue-minimisations : 1044 total energy-change (2. order) : 0.1219111E-04 (-0.6119178E-05) number of electron 692.0000073 magnetization augmentation part 29.5185648 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4628 1.0044 1.9211 free energy = -0.142844448070E+04 energy without entropy= -0.142849353331E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 4) --------------------------------------- eigenvalue-minimisations : 780 total energy-change (2. order) : 0.4481262E-07 (-0.2977858E-05) number of electron 692.0000073 magnetization augmentation part 29.5185648 magnetization free energy = -0.142844448066E+04 energy without entropy= -0.142849353605E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1043 2 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9607.71416 6483.48440 -315.83401 1139.72239 205.16922 E(xc) -2773.11181 -2774.79085 -2772.55542 1.03090 5.76223 4.85393 Local -10715.13085-18378.19812-12169.74394 530.19745 -3308.82105 -1235.32576 n-local -1260.19037 -1259.32739 -1258.52442 -8.13629 -0.05545 -5.07284 augment 137.02669 139.30362 140.77419 -0.38802 2.31179 0.23865 Kinetic 11614.74604 11706.24164 11664.73279 -18.84169 -79.82612 -75.00308 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.1200970 -13.5167986 -16.5663727 1.3373017 -1.1171954 4.0728809 in kB -11.9364102 -8.9040391 -10.9129118 0.8809325 -0.7359399 2.6829645 external PRESSURE = -10.5844537 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.403385510 0.000000000 0.000000000 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0.61119 1.17823 7.63632 0.008367 0.002230 0.001692 13.24701 0.97129 8.78565 0.006871 0.005803 0.008804 12.08479 0.20522 8.76190 0.011309 0.000745 -0.002541 11.72262 12.89074 7.67433 -0.013163 -0.006091 -0.002055 11.39242 0.30721 10.05795 0.003080 0.000994 -0.001176 0.04591 1.49612 10.20038 0.024067 0.007958 -0.014299 11.86276 1.47134 12.21579 0.003193 0.003718 0.007859 10.51462 1.48364 12.61773 0.002406 -0.000969 -0.006155 10.15441 1.92746 0.41767 0.009564 -0.004531 -0.008348 11.12964 2.39035 1.30203 -0.002310 0.005712 0.005981 12.47305 2.35932 0.92339 0.003369 -0.006129 -0.005208 12.84118 1.89078 13.13633 0.002840 0.005757 0.009599 9.74177 3.38255 3.06346 -0.000795 -0.002619 -0.008054 8.79648 4.02842 2.25981 -0.002246 0.003804 -0.008217 7.73125 4.71203 2.85091 -0.005650 -0.000726 0.004619 7.60202 4.75284 4.23692 -0.009512 -0.003000 0.000001 8.54387 4.09215 5.03803 -0.001768 -0.003276 0.000689 9.60322 3.40547 4.45912 0.010107 -0.004201 -0.006334 5.37126 5.37957 5.40618 0.012688 0.001914 -0.003188 5.10213 6.52043 6.35388 -0.007809 -0.008487 -0.008187 6.21228 7.37345 6.33964 -0.008651 0.002182 0.002115 7.14963 6.88545 5.30586 -0.012006 0.000416 0.010172 6.36375 8.45104 7.20859 0.005125 -0.000036 -0.007050 5.29845 8.65671 8.07265 0.000732 0.005097 0.003001 4.14299 7.87380 8.03606 0.007532 0.001305 -0.004425 4.01279 6.77253 7.18773 -0.008361 0.001948 0.001717 3.14476 8.49803 8.94926 0.010254 -0.000354 -0.007343 5.10543 9.75594 9.04752 -0.008813 -0.004351 -0.003457 3.04663 10.78655 10.02124 -0.013302 0.013753 0.002436 1.68377 10.94499 9.74775 0.000874 -0.002034 -0.008176 1.01853 12.11654 10.09827 0.001709 -0.012025 -0.004438 1.72621 13.19392 10.63801 -0.000902 -0.003769 -0.004651 3.05459 12.99318 11.02701 -0.002111 -0.000842 -0.000763 3.70766 11.79358 10.74531 0.004389 0.002172 0.000999 1.49286 3.64846 10.05469 -0.012989 -0.002267 0.007159 0.09322 3.06992 10.20728 -0.010649 -0.010545 -0.002895 12.50030 3.59339 9.21888 0.014313 -0.003399 0.017977 12.89892 4.30229 8.13797 0.000381 -0.003218 -0.003166 0.90412 4.52847 7.86091 0.002200 -0.010324 0.010074 1.85962 4.18857 8.75556 0.001891 0.005413 -0.001713 11.01426 5.86695 7.92599 -0.000153 -0.000084 0.000688 10.81692 6.99657 7.01412 -0.002463 0.000635 0.001296 11.46102 6.70913 5.80168 -0.008223 0.004329 -0.002129 12.24052 5.46007 5.98691 0.006003 0.001080 -0.000548 11.33923 7.53542 4.68756 0.001285 -0.000486 -0.003168 10.58634 8.68453 4.90447 -0.001311 -0.004433 -0.004145 10.06574 9.01896 6.15654 0.004036 -0.009675 -0.000704 10.13918 8.18194 7.25719 -0.003985 0.002615 -0.002078 9.29051 10.26716 6.03187 0.007563 -0.011748 0.006770 10.05299 9.66669 3.92562 -0.004864 0.003677 0.002990 8.57258 11.69631 4.14903 -0.000633 0.006464 -0.003153 7.78084 11.58558 3.00228 -0.001202 -0.000309 0.000265 6.99058 12.65859 2.59063 -0.003106 0.001234 0.000793 6.99623 0.37380 3.33920 -0.001559 0.004745 0.000895 7.83308 0.49775 4.45336 -0.003722 0.001908 -0.000802 8.62254 12.90592 4.85355 0.001281 0.000601 0.001675 5.55329 1.73291 1.94274 0.000465 0.001665 -0.003442 4.36649 2.46312 2.04728 0.003885 0.002687 -0.003850 3.72690 2.87427 0.88086 -0.006311 0.005385 0.008151 4.25132 2.55126 13.09651 0.001827 -0.002075 0.005849 5.43408 1.81673 13.01682 0.001672 -0.004534 0.001909 6.10492 1.41389 0.69983 -0.002913 0.004028 0.000414 11.99082 6.88056 10.94933 -0.001508 -0.005278 -0.001941 3.38786 8.49053 1.83978 -0.002937 -0.002012 -0.010778 6.16123 2.14933 8.83081 0.001754 0.008295 0.003929 8.35521 7.44360 12.36536 0.000748 0.001837 0.003898 13.32658 13.01657 4.39502 0.002555 -0.000670 0.001008 12.21669 1.05433 10.89962 -0.011758 -0.003056 0.006292 6.67964 5.63271 4.89174 -0.009291 0.004692 -0.006638 3.74935 9.66311 9.48659 -0.010584 -0.002988 0.006513 11.97895 5.02714 7.33132 -0.010200 0.010852 -0.006954 9.26299 10.57733 4.66924 0.003750 0.001048 0.002854 3.76090 11.09647 6.72076 -0.003596 -0.003121 0.005075 12.10597 4.86467 12.10686 0.004115 -0.004900 0.009698 12.45962 8.98093 10.06915 0.007677 0.002679 0.004771 3.08533 6.24361 2.44996 -0.004278 -0.006459 -0.003119 3.31477 10.49098 0.60992 -0.002738 -0.004995 -0.010024 12.20044 11.48220 12.63858 0.005762 -0.001457 -0.004789 7.72393 1.04565 10.19522 -0.004855 0.001802 0.003289 4.77697 3.82370 7.96368 0.010861 -0.000928 0.003439 9.71368 5.74901 13.28959 -0.012977 0.005853 -0.001046 6.44256 8.41769 11.39152 0.010785 0.002437 0.005811 10.88623 2.76279 2.61577 0.004426 0.002815 0.000443 11.89206 11.28117 5.04963 0.003600 0.001114 0.001238 1.50574 1.27671 4.57724 -0.002741 -0.006973 0.002841 10.28646 13.30888 10.31145 -0.006933 0.003068 0.000921 2.25493 3.72517 11.02517 -0.004131 0.002246 -0.014922 1.23343 1.01534 10.83554 -0.007587 0.003960 0.002221 4.67041 4.43079 5.12204 -0.002326 -0.004074 -0.011104 8.14254 7.44372 4.85961 -0.011532 -0.007807 -0.000450 2.00556 8.09931 9.16269 0.002299 -0.002913 0.003253 5.91905 10.59707 9.38216 -0.009721 -0.001749 0.003415 6.17215 1.44778 3.14632 0.001892 -0.000989 -0.002510 10.45694 5.66135 9.00304 0.008851 -0.007164 -0.004383 12.99120 4.89609 5.21022 -0.009300 -0.000432 0.001658 8.73733 10.88640 6.93767 0.000889 0.003797 0.000634 10.19371 9.68480 2.71786 0.002852 0.001590 -0.005104 1.34484 9.91174 11.91935 -0.002477 -0.004563 -0.003446 1.03672 5.26610 0.46899 -0.002413 -0.008753 0.002675 5.20947 10.36654 2.41550 0.006857 0.001128 0.000012 5.36225 11.62981 4.54793 0.000911 0.002761 0.005796 2.19774 9.21004 6.19160 -0.009093 0.000279 0.002196 2.05754 7.93524 4.06147 -0.005807 -0.004264 -0.006859 6.47425 11.56786 6.70328 0.000816 -0.007115 -0.001419 7.49404 0.08937 7.71143 0.007883 -0.000919 0.000880 3.58272 1.72493 8.49805 0.004896 0.008196 0.005657 2.55747 13.14680 7.49786 -0.009209 0.002162 0.002373 5.33880 6.19253 9.68020 0.006593 0.001904 0.000331 8.89721 3.30139 11.86774 -0.003199 -0.002182 0.005457 10.23988 7.69964 0.78048 0.002577 0.005651 0.003660 11.98279 9.44012 0.84856 -0.005890 0.000059 -0.003665 10.09630 11.48203 11.03539 -0.000382 -0.004443 -0.007620 8.35927 9.73266 10.93186 0.001146 0.001508 -0.008242 1.25713 11.84890 0.10724 0.012633 -0.003013 -0.009450 1.81665 12.53530 2.42803 0.008387 0.001696 0.003505 11.01451 13.06747 3.24818 0.000501 0.002366 0.002221 10.45767 12.28067 0.97545 -0.004743 -0.000335 -0.009036 1.47519 1.84031 7.60489 -0.003603 -0.000130 0.000383 10.86351 12.21840 7.70780 -0.004055 0.001404 -0.003269 9.74592 1.11274 11.94258 -0.008061 -0.006106 -0.005478 9.10781 1.89002 0.71545 -0.021104 -0.004507 0.011387 13.23342 2.67796 1.63798 0.005547 -0.002307 0.003664 0.49498 1.85457 12.87837 0.001733 -0.005077 -0.006537 8.92855 4.06522 1.18185 -0.001416 0.000772 0.003452 7.01430 5.24986 2.22894 0.001332 -0.003445 -0.011016 8.45229 4.14130 6.12546 -0.000822 -0.000679 0.001051 10.35300 2.89937 5.06903 -0.002427 0.003319 0.009118 7.23742 9.10227 7.21524 -0.005407 -0.000222 0.000169 3.11644 6.15681 7.17317 -0.001330 -0.004766 -0.006479 1.10667 10.14659 9.28825 0.000834 -0.000109 0.006508 13.35316 12.14233 9.93627 -0.004879 0.004576 -0.000793 3.58545 0.32414 11.54062 0.005330 0.003577 0.003960 4.74699 11.67100 11.03674 0.004627 -0.001279 0.006705 13.16446 3.36773 11.21713 0.003006 0.001921 0.000910 11.44384 3.42549 9.42235 -0.005847 -0.000953 0.003279 1.17755 5.00434 6.91932 -0.000532 0.002145 -0.015755 2.91139 4.40683 8.57819 0.008165 -0.000842 -0.012188 11.76860 7.28320 3.71740 -0.000402 0.001044 0.000805 9.68730 8.42855 8.21832 0.004570 -0.005919 0.003424 7.75875 10.64690 2.44932 -0.004620 0.002038 -0.000662 6.33647 12.54589 1.72736 0.000419 0.001793 0.002800 7.81857 1.43436 5.00676 0.005087 -0.000394 0.002382 9.25208 12.99607 5.73617 0.001400 0.006448 0.006731 3.97934 2.71190 3.03652 0.000692 0.007060 -0.003187 2.80975 3.46019 0.95698 -0.004349 0.003611 0.000794 5.85283 1.53797 12.04973 -0.004372 -0.003871 -0.000769 7.04016 0.86107 0.62347 -0.000863 0.001959 0.000074 11.20962 6.62674 10.33583 0.001191 -0.000599 0.006083 3.73302 2.87633 12.19676 -0.001439 -0.002573 0.000724 ----------------------------------------------------------------------------------- total drift: 0.002648 -0.050063 0.013311 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4444806596 eV energy without entropy= -1428.4935360530 energy(sigma->0) = -1428.46083246 d Force = 0.3132583E-03[ 0.171E-03, 0.456E-03] d Energy = 0.3374225E-03-0.242E-04 d Force = 0.1628469E+01[ 0.163E+01, 0.163E+01] d Ewald = 0.1628469E+01 0.169E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000337 1 .order -0.000313 -0.000456 -0.000171 (g-gl).g = 0.159E-02 g.g = 0.159E-02 gl.gl = 0.158E-02 g(Force) = 0.159E-02 g(Stress)= 0.000E+00 ortho =-0.165E-04 gamma = 1.00618 trial = 0.29041 opt step = 0.46429 (harmonic = 0.46429) maximal distance =0.00157679 next E = -1428.444508 (d E = -0.00036) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1522274E-04 (-0.3791234E-02) number of electron 692.0000073 magnetization augmentation part 29.5185282 magnetization free energy = -0.142844449593E+04 energy without entropy= -0.142849357396E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 2) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) :-0.6998167E-04 (-0.8636161E-04) number of electron 692.0000073 magnetization augmentation part 29.5186651 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9096 0.9096 free energy = -0.142844456591E+04 energy without entropy= -0.142849365648E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 3) --------------------------------------- eigenvalue-minimisations : 708 total energy-change (2. order) : 0.4967544E-05 (-0.1855190E-05) number of electron 692.0000073 magnetization augmentation part 29.5186651 magnetization free energy = -0.142844456094E+04 energy without entropy= -0.142849365764E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1048 2 -55.1901 3 -55.2100 4 -57.1245 5 -55.0496 6 -55.2568 7 -55.2721 8 -55.1566 9 -57.1962 10 -57.2186 11 -55.3064 12 -54.3875 13 -54.2705 14 -55.8210 15 -54.3248 16 -54.4411 17 -55.6344 18 -54.2126 19 -54.3141 20 -55.3582 21 -54.3712 22 -54.2042 23 -57.3814 24 -55.4906 25 -55.4872 26 -57.4240 27 -55.3889 28 -55.4954 29 -55.4618 30 -55.3089 31 -57.3595 32 -57.4088 33 -55.2775 34 -54.0800 35 -54.0332 36 -55.3899 37 -53.8358 38 -54.1000 39 -55.5345 40 -54.0990 41 -54.2665 42 -55.2153 43 -54.2285 44 -54.0882 45 -57.2703 46 -55.2943 47 -55.3729 48 -57.2586 49 -55.2392 50 -55.4436 51 -55.2158 52 -55.1616 53 -56.9062 54 -57.4516 55 -55.3335 56 -54.1667 57 -54.2523 58 -55.6583 59 -54.1382 60 -54.2335 61 -55.9364 62 -54.3413 63 -54.5168 64 -55.3586 65 -54.6272 66 -54.4691 67 -57.1741 68 -55.3495 69 -55.3531 70 -57.2413 71 -55.1932 72 -55.2947 73 -55.3400 74 -55.2716 75 -57.2815 76 -57.1343 77 -55.2615 78 -54.1268 79 -54.1803 80 -55.7069 81 -54.0918 82 -54.1439 83 -56.4136 84 -54.9817 85 -54.9825 86 -55.9987 87 -55.1450 88 -54.5793 89 -57.8332 90 -55.5614 91 -55.5666 92 -57.6755 93 -55.3724 94 -55.4013 95 -55.3822 96 -55.3637 97 -57.3109 98 -57.2548 99 -55.4074 100 -54.5042 101 -54.3923 102 -55.8227 103 -54.2750 104 -54.4817 105 -55.4214 106 -53.7501 107 -53.8126 108 -53.6097 109 -53.9408 110 -54.0086 111 -70.2283 112 -70.5722 113 -70.8660 114 -70.8302 115 -70.6484 116 -70.5301 117 -70.5513 118 -70.6517 119 -71.1452 120 -70.7611 121 -77.2201 122 -75.8009 123 -75.7685 124 -75.8987 125 -75.9572 126 -76.8222 127 -76.0562 128 -76.1486 129 -76.1031 130 -76.1158 131 -77.2612 132 -76.0528 133 -75.8951 134 -75.4905 135 -75.7224 136 -77.1528 137 -75.8075 138 -75.9776 139 -75.9713 140 -75.8446 141 -77.0946 142 -76.6593 143 -76.4003 144 -76.0284 145 -75.9475 146 -37.9082 147 -38.0648 148 -37.5785 149 -37.5892 150 -37.7100 151 -37.7209 152 -37.4391 153 -37.4700 154 -37.7159 155 -37.6124 156 -38.3661 157 -38.1713 158 -37.2398 159 -37.3690 160 -36.9125 161 -37.2384 162 -37.2946 163 -37.3833 164 -37.5374 165 -37.4026 166 -38.2446 167 -38.0757 168 -37.2120 169 -37.6859 170 -37.3722 171 -37.3968 172 -37.5789 173 -37.6805 174 -37.9939 175 -37.8253 176 -38.1387 177 -38.2293 178 -37.2253 179 -37.6410 180 -37.3324 181 -37.1614 182 -37.8277 183 -38.0728 184 -38.1544 185 -37.7076 186 -38.2888 187 -38.3255 188 -37.6648 189 -37.7065 190 -37.5629 191 -37.7803 192 -36.8442 193 -37.0082 194 -37.2986 195 -37.5405 196 -39.8101 197 -36.7728 E-fermi : -0.3487 XC(G=0): -7.3936 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9483 2.00000 2 -22.6393 2.00000 3 -22.6245 2.00000 4 -22.5878 2.00000 5 -22.5869 2.00000 6 -22.5332 2.00000 7 -22.5272 2.00000 8 -22.4999 2.00000 9 -22.4193 2.00000 10 -22.4018 2.00000 11 -22.3564 2.00000 12 -22.3530 2.00000 13 -22.3100 2.00000 14 -22.2488 2.00000 15 -22.1821 2.00000 16 -22.0611 2.00000 17 -22.0424 2.00000 18 -21.9410 2.00000 19 -21.8849 2.00000 20 -21.8489 2.00000 21 -21.8402 2.00000 22 -21.8161 2.00000 23 -21.7585 2.00000 24 -21.6955 2.00000 25 -21.4617 2.00000 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5.21011 -0.016103 0.002218 0.006535 8.73761 10.88634 6.93782 0.000243 0.006387 0.002618 10.19380 9.68485 2.71798 0.004545 0.001758 -0.012575 1.34484 9.91158 11.91930 -0.002422 -0.005668 -0.003107 1.03670 5.26595 0.46913 -0.002492 -0.007433 0.001940 5.20974 10.36659 2.41579 0.008413 0.001978 -0.002457 5.36214 11.62980 4.54822 0.003621 0.005382 0.005946 2.19748 9.21025 6.19160 -0.008850 -0.000147 0.001233 2.05742 7.93528 4.06150 -0.003739 -0.001971 -0.007463 6.47439 11.56785 6.70340 0.002243 -0.009645 -0.002491 7.49406 0.08939 7.71162 0.009760 -0.001177 0.000669 3.58262 1.72510 8.49825 0.007703 0.005690 0.004163 2.55759 13.14675 7.49803 -0.007788 0.002623 0.002293 5.33892 6.19247 9.67999 0.006443 0.002727 0.000061 8.89711 3.30141 11.86806 -0.004297 -0.001026 0.005159 10.24009 7.69991 0.78080 0.001955 0.006375 0.002561 11.98286 9.44037 0.84836 -0.006968 -0.000014 -0.004365 10.09645 11.48192 11.03488 -0.000157 -0.005990 -0.006249 8.35950 9.73251 10.93162 0.003333 0.001098 -0.005987 1.25762 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0.003888 4.74685 11.67066 11.03688 0.006695 -0.001792 0.007209 13.16477 3.36777 11.21714 0.000950 0.002629 0.003255 11.44406 3.42544 9.42244 -0.007830 -0.000742 0.003621 1.17757 5.00406 6.91895 0.000376 0.002976 -0.017746 2.91126 4.40683 8.57795 0.008938 -0.001644 -0.012345 11.76857 7.28310 3.71735 -0.001186 0.001441 0.002954 9.68743 8.42843 8.21836 0.005069 -0.006055 0.002502 7.75849 10.64697 2.44935 -0.004496 0.003404 0.000168 6.33647 12.54617 1.72749 0.000557 0.001830 0.003252 7.81881 1.43447 5.00692 0.005011 0.001260 0.003131 9.25203 12.99612 5.73627 0.001956 0.006163 0.007115 3.97917 2.71232 3.03652 0.000662 0.007372 -0.001805 2.80977 3.46042 0.95685 -0.006222 0.004713 0.001124 5.85262 1.53786 12.04963 -0.004341 -0.004180 0.000621 7.03999 0.86120 0.62344 -0.001444 0.002254 0.000661 11.20947 6.62656 10.33592 0.001986 0.000062 0.006430 3.73273 2.87622 12.19656 0.000693 -0.003820 0.004634 ----------------------------------------------------------------------------------- total drift: -0.001880 -0.052488 0.010478 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4445609413 eV energy without entropy= -1428.4936576407 energy(sigma->0) = -1428.46092651 d Force = 0.7104806E-04[ 0.399E-04, 0.102E-03] d Energy = 0.8028168E-04-0.923E-05 d Force = 0.9750731E+00[ 0.975E+00, 0.975E+00] d Ewald = 0.9750738E+00-0.706E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.2046657E-03 (-0.7533374E-02) number of electron 692.0000073 magnetization augmentation part 29.5180403 magnetization free energy = -0.142844477057E+04 energy without entropy= -0.142849380556E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 2) --------------------------------------- eigenvalue-minimisations : 1052 total energy-change (2. order) :-0.1348926E-03 (-0.1697578E-03) number of electron 692.0000073 magnetization augmentation part 29.5178321 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9427 0.9427 free energy = -0.142844490547E+04 energy without entropy= -0.142849390691E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 3) --------------------------------------- eigenvalue-minimisations : 956 total energy-change (2. order) : 0.1036491E-04 (-0.4181613E-05) number of electron 692.0000073 magnetization augmentation part 29.5179385 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4682 1.0088 1.9275 free energy = -0.142844489510E+04 energy without entropy= -0.142849387707E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 4) --------------------------------------- eigenvalue-minimisations : 644 total energy-change (2. order) : 0.4958201E-06 (-0.2092509E-05) number of electron 692.0000073 magnetization augmentation part 29.5179385 magnetization free energy = -0.142844489461E+04 energy without entropy= -0.142849383251E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1055 2 -55.1909 3 -55.2108 4 -57.1257 5 -55.0503 6 -55.2574 7 -55.2727 8 -55.1570 9 -57.1965 10 -57.2187 11 -55.3079 12 -54.3887 13 -54.2713 14 -55.8216 15 -54.3257 16 -54.4424 17 -55.6347 18 -54.2131 19 -54.3145 20 -55.3587 21 -54.3719 22 -54.2051 23 -57.3808 24 -55.4903 25 -55.4866 26 -57.4230 27 -55.3886 28 -55.4951 29 -55.4613 30 -55.3087 31 -57.3593 32 -57.4081 33 -55.2773 34 -54.0801 35 -54.0330 36 -55.3894 37 -53.8358 38 -54.1001 39 -55.5346 40 -54.0991 41 -54.2663 42 -55.2151 43 -54.2288 44 -54.0888 45 -57.2694 46 -55.2943 47 -55.3723 48 -57.2577 49 -55.2391 50 -55.4439 51 -55.2162 52 -55.1619 53 -56.9049 54 -57.4529 55 -55.3331 56 -54.1664 57 -54.2527 58 -55.6589 59 -54.1384 60 -54.2333 61 -55.9372 62 -54.3417 63 -54.5175 64 -55.3597 65 -54.6283 66 -54.4700 67 -57.1729 68 -55.3500 69 -55.3536 70 -57.2421 71 -55.1943 72 -55.2958 73 -55.3405 74 -55.2720 75 -57.2803 76 -57.1346 77 -55.2631 78 -54.1278 79 -54.1815 80 -55.7085 81 -54.0933 82 -54.1450 83 -56.4137 84 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-37.2910 163 -37.3826 164 -37.5374 165 -37.4016 166 -38.2455 167 -38.0780 168 -37.2095 169 -37.6807 170 -37.3709 171 -37.3966 172 -37.5810 173 -37.6802 174 -37.9938 175 -37.8266 176 -38.1404 177 -38.2287 178 -37.2265 179 -37.6411 180 -37.3316 181 -37.1623 182 -37.8293 183 -38.0698 184 -38.1494 185 -37.7072 186 -38.2893 187 -38.3260 188 -37.6655 189 -37.7072 190 -37.5622 191 -37.7796 192 -36.8425 193 -37.0084 194 -37.2984 195 -37.5405 196 -39.8130 197 -36.7710 E-fermi : -0.3483 XC(G=0): -7.3937 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9503 2.00000 2 -22.6402 2.00000 3 -22.6233 2.00000 4 -22.5890 2.00000 5 -22.5865 2.00000 6 -22.5358 2.00000 7 -22.5257 2.00000 8 -22.4982 2.00000 9 -22.4229 2.00000 10 -22.4013 2.00000 11 -22.3562 2.00000 12 -22.3518 2.00000 13 -22.3075 2.00000 14 -22.2458 2.00000 15 -22.1825 2.00000 16 -22.0601 2.00000 17 -22.0463 2.00000 18 -21.9379 2.00000 19 -21.8855 2.00000 20 -21.8470 2.00000 21 -21.8365 2.00000 22 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5955.54296 9606.49817 6484.06322 -315.71653 1139.36840 205.96156 E(xc) -2773.08730 -2774.76418 -2772.52351 1.03281 5.76016 4.85522 Local -10710.89478-18375.67605-12171.58722 529.73926 -3307.72154 -1237.19552 n-local -1260.14628 -1259.28510 -1258.49060 -8.13607 -0.04555 -5.07161 augment 137.02810 139.31016 140.77931 -0.38844 2.31486 0.23524 Kinetic 11614.61236 11706.11736 11664.46083 -18.87604 -79.82540 -75.09503 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.2320868 -13.6358156 -16.7151803 1.3096705 -1.1697955 4.0984888 in kB -12.0101822 -8.9824402 -11.0109371 0.8627307 -0.7705896 2.6998334 external PRESSURE = -10.6678532 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.403385510 0.000000000 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----------------------------------------------------------------------------------- total drift: 0.004501 -0.050056 0.014201 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4448946063 eV energy without entropy= -1428.4938325077 energy(sigma->0) = -1428.46120724 d Force = 0.3229462E-03[ 0.172E-03, 0.473E-03] d Energy = 0.3336651E-03-0.107E-04 d Force = 0.1559518E+01[ 0.156E+01, 0.156E+01] d Ewald = 0.1559518E+01-0.107E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000334 1 .order -0.000323 -0.000473 -0.000172 (g-gl).g = 0.104E-02 g.g = 0.131E-02 gl.gl = 0.159E-02 g(Force) = 0.131E-02 g(Stress)= 0.000E+00 ortho = 0.229E-03 gamma = 0.65478 trial = 0.32518 opt step = 0.51157 (harmonic = 0.51157) maximal distance =0.00134858 next E = -1428.444933 (d E = -0.00037) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.2294157E-04 (-0.2505805E-02) number of electron 692.0000073 magnetization augmentation part 29.5176166 magnetization free energy = -0.142844491804E+04 energy without entropy= -0.142849380700E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 2) --------------------------------------- eigenvalue-minimisations : 1044 total energy-change (2. order) :-0.4758199E-04 (-0.5834474E-04) number of electron 692.0000073 magnetization augmentation part 29.5175122 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9158 0.9158 free energy = -0.142844496563E+04 energy without entropy= -0.142849381575E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 3) --------------------------------------- eigenvalue-minimisations : 612 total energy-change (2. order) : 0.3707130E-05 (-0.1167688E-05) number of electron 692.0000073 magnetization augmentation part 29.5175122 magnetization free energy = -0.142844496192E+04 energy without entropy= -0.142849379705E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1059 2 -55.1911 3 -55.2110 4 -57.1258 5 -55.0503 6 -55.2576 7 -55.2730 8 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0.290E+01 -.183E+01 0.486E+01 0.456E-05 0.448E-04 -.207E-03 ----------------------------------------------------------------------------------------------- 0.841E+01 0.452E+01 0.600E+02 -.234E-12 0.739E-12 -.728E-12 -.845E+01 -.458E+01 -.599E+02 0.437E-01 0.151E-01 0.572E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.53049 5.98678 11.86443 0.001309 -0.005601 0.005689 0.29276 6.68496 12.46420 0.001491 0.002055 0.001932 0.38017 7.95986 11.88653 -0.001124 -0.007508 0.004280 12.70340 8.07548 10.85499 0.003230 0.000928 0.001683 1.30357 8.90250 12.32438 0.002413 0.006177 -0.000077 2.11657 8.48635 13.37208 -0.002753 -0.009989 0.005648 2.04164 7.20256 0.46143 -0.002644 0.007633 0.001232 1.13318 6.25124 0.01360 -0.001311 -0.010719 0.008926 2.88837 7.17206 1.68163 -0.001514 -0.004560 0.005801 3.00875 9.31639 0.74596 0.000131 0.006944 -0.005355 3.64482 9.06765 3.11407 -0.013715 -0.009544 -0.006610 4.57494 10.09499 3.25612 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13.24704 0.97171 8.78570 0.009248 0.004624 -0.012301 12.08458 0.20585 8.76133 0.006887 -0.004881 -0.000197 11.72196 12.89102 7.67368 0.013017 0.012544 -0.003166 11.39229 0.30767 10.05749 -0.007649 -0.000951 0.003212 0.04660 1.49669 10.20005 -0.005753 -0.015229 -0.002044 11.86225 1.47110 12.21575 0.000601 0.000461 0.002456 10.51402 1.48319 12.61757 0.004356 -0.003235 -0.006932 10.15490 1.92691 0.41778 -0.018810 -0.001612 0.007384 11.13007 2.38989 1.30240 0.004979 0.000866 -0.012920 12.47365 2.35852 0.92303 -0.005414 0.003821 0.019631 12.84107 1.89038 13.13609 0.002016 -0.002018 -0.005977 9.74183 3.38260 3.06301 -0.001370 -0.003375 -0.000339 8.79653 4.02830 2.25933 -0.007674 0.005529 0.007663 7.73102 4.71161 2.85060 -0.006942 0.000600 -0.004258 7.60120 4.75241 4.23652 -0.001144 -0.009753 0.008169 8.54339 4.09205 5.03799 0.003211 -0.005571 -0.006707 9.60318 3.40564 4.45871 -0.004206 0.004425 0.002025 5.37050 5.37945 5.40558 -0.017536 -0.019077 -0.007822 5.10098 6.52034 6.35306 -0.009789 0.004199 0.004856 6.21120 7.37347 6.33885 -0.012234 0.001035 0.006570 7.14822 6.88515 5.30516 -0.002734 0.005152 0.007703 6.36336 8.45089 7.20808 -0.008630 -0.000976 0.000139 5.29828 8.65681 8.07282 0.008917 -0.004491 -0.010591 4.14288 7.87385 8.03620 0.005457 -0.001852 -0.007128 4.01181 6.77280 7.18761 0.003110 -0.003901 -0.008748 3.14526 8.49792 8.94967 -0.022829 -0.006302 0.001279 5.10519 9.75577 9.04768 -0.003237 0.012856 0.006066 3.04574 10.78658 10.02162 0.009759 -0.003444 -0.001241 1.68312 10.94480 9.74779 0.003236 -0.001391 -0.006684 1.01882 12.11661 10.09824 -0.006517 0.000170 -0.000750 1.72674 13.19390 10.63805 -0.004831 0.002460 -0.007286 3.05516 12.99305 11.02716 -0.003524 0.008510 0.003361 3.70760 11.79308 10.74565 -0.003621 0.005231 0.000432 1.49252 3.64869 10.05467 0.000732 -0.001068 -0.013653 0.09328 3.06984 10.20734 0.004419 -0.002281 0.002581 12.50111 3.59354 9.21938 -0.017708 0.007339 -0.008335 12.89892 4.30215 8.13751 -0.003755 -0.010177 0.013852 0.90417 4.52794 7.86033 -0.004578 0.003916 -0.020704 1.85941 4.18831 8.75494 0.011861 0.003609 0.010214 11.01370 5.86610 7.92581 0.001330 0.008558 -0.012097 10.81697 6.99621 7.01424 -0.005359 0.004646 -0.000156 11.46102 6.70897 5.80175 -0.004763 -0.000168 -0.004136 12.24028 5.45952 5.98673 -0.014624 0.017807 0.008465 11.33940 7.53521 4.68761 -0.000465 0.001636 -0.004293 10.58672 8.68448 4.90455 -0.002636 -0.003416 -0.005525 10.06648 9.01882 6.15671 -0.000663 -0.003290 -0.003018 10.13956 8.18179 7.25721 -0.002957 -0.004474 0.005168 9.29137 10.26699 6.03225 -0.004419 0.003604 0.007454 10.05319 9.66696 3.92593 0.000783 -0.000266 -0.018351 8.57234 11.69656 4.14913 0.007044 -0.001573 0.005121 7.78040 11.58581 3.00257 -0.002031 0.003463 -0.000128 6.99044 12.65920 2.59109 -0.001062 0.001173 0.004616 6.99634 0.37458 3.33956 -0.002545 0.001270 -0.003917 7.83329 0.49829 4.45362 -0.000885 -0.003750 0.001601 8.62250 12.90608 4.85385 -0.000656 0.004460 -0.000482 5.55307 1.73371 1.94281 0.002019 0.000174 -0.000326 4.36631 2.46403 2.04736 0.002083 0.004071 0.000218 3.72654 2.87488 0.88095 0.004194 -0.001255 -0.007799 4.25080 2.55112 13.09637 -0.004356 0.001339 0.005445 5.43361 1.81641 13.01670 -0.010206 0.002641 -0.001343 6.10430 1.41428 0.69989 0.006092 -0.000709 0.000983 11.99039 6.88003 10.94945 0.006956 -0.005152 0.005930 3.38809 8.49041 1.83968 -0.002268 -0.006408 0.003823 6.16166 2.14922 8.83118 0.003733 -0.007517 0.000918 8.35482 7.44430 12.36578 -0.001277 0.000562 0.003984 13.32706 13.01659 4.39485 0.002175 -0.002427 -0.013453 12.21603 1.05424 10.89968 0.017832 0.008496 -0.007578 6.67853 5.63198 4.89135 -0.004920 0.012406 -0.007049 3.74897 9.66293 9.48716 -0.001187 0.000753 0.003511 11.97850 5.02707 7.33097 0.008993 -0.012680 0.005174 9.26335 10.57744 4.66932 -0.000509 0.003835 0.012286 3.76098 11.09652 6.72157 0.000053 -0.005341 -0.004567 12.10553 4.86419 12.10685 0.005200 -0.000813 0.009902 12.45919 8.98020 10.06923 0.007298 0.003842 0.003360 3.08494 6.24329 2.45053 -0.006601 0.005657 -0.010170 3.31542 10.49034 0.60932 -0.003734 -0.012585 -0.010904 12.20105 11.48255 12.63810 0.008633 0.000611 0.003268 7.72288 1.04522 10.19685 -0.004298 -0.004619 0.007495 4.77891 3.82373 7.96290 0.012432 -0.000512 0.001196 9.71245 5.74968 13.29032 0.013939 -0.002621 0.022248 6.44241 8.41795 11.39091 0.001631 0.018139 0.002709 10.88643 2.76288 2.61573 0.007899 0.002159 0.000203 11.89301 11.28098 5.04937 0.001733 -0.004134 -0.000565 1.50637 1.27627 4.57802 0.010025 0.002163 -0.007015 10.28617 13.30938 10.31106 -0.004644 0.003312 -0.004437 2.25512 3.72540 11.02453 -0.001786 0.004090 -0.005564 1.23348 1.01566 10.83519 0.004950 -0.004640 0.004901 4.66867 4.43093 5.12139 0.012108 0.014682 -0.006950 8.14089 7.44363 4.85866 -0.009628 -0.007242 -0.003928 2.00586 8.09903 9.16340 0.015498 -0.000981 0.000255 5.91874 10.59720 9.38225 -0.016305 -0.010195 -0.000420 6.17245 1.44868 3.14631 0.001250 0.001964 -0.001842 10.45598 5.65950 9.00223 0.001657 -0.007254 0.007545 12.99010 4.89511 5.21005 0.005637 -0.012620 -0.014167 8.73815 10.88638 6.93817 0.009363 -0.004641 -0.009276 10.19409 9.68497 2.71792 0.001071 0.001824 0.011692 1.34480 9.91112 11.91915 -0.001383 -0.004257 -0.002418 1.03661 5.26548 0.46945 -0.001430 0.000143 -0.000862 5.21048 10.36676 2.41628 0.003085 -0.000074 0.001850 5.36200 11.62993 4.54892 0.004024 0.003656 0.003987 2.19677 9.21066 6.19164 -0.004814 0.001626 -0.000965 2.05709 7.93531 4.06139 0.002524 0.005732 -0.005358 6.47474 11.56759 6.70356 -0.003004 -0.003060 0.000660 7.49435 0.08942 7.71200 0.007363 -0.001970 -0.000130 3.58262 1.72556 8.49874 0.015101 -0.002954 -0.000973 2.55763 13.14670 7.49842 0.000043 0.003444 0.002185 5.33930 6.19243 9.67958 0.000898 0.005887 -0.004431 8.89680 3.30140 11.86879 -0.002474 -0.000202 0.007050 10.24053 7.70057 0.78146 -0.000747 0.008141 -0.001043 11.98284 9.44084 0.84787 0.001447 -0.000388 0.004122 10.09675 11.48155 11.03374 0.002689 -0.004886 -0.004627 8.36001 9.73227 10.93101 0.005045 0.001507 -0.003873 1.25895 11.84912 0.10730 0.002147 -0.000494 -0.002447 1.81743 12.53533 2.42873 0.007658 0.001918 0.002463 11.01497 13.06754 3.24835 0.006088 0.000556 -0.003553 10.45867 12.28118 0.97495 -0.000429 -0.000137 -0.007310 1.47525 1.84060 7.60497 0.000617 0.002816 -0.000983 10.86327 12.21848 7.70723 -0.009270 -0.000983 -0.002819 9.74485 1.11207 11.94249 0.001486 -0.001496 0.002248 9.10777 1.88955 0.71622 -0.000576 -0.003913 0.005563 13.23450 2.67709 1.63741 0.001634 -0.003852 0.000534 0.49462 1.85387 12.87711 0.001974 -0.004420 -0.003514 8.92854 4.06517 1.18175 -0.000170 0.001486 -0.009009 7.01441 5.24961 2.22809 0.003057 -0.006269 -0.006610 8.45215 4.14127 6.12576 -0.001285 -0.001280 -0.009724 10.35271 2.89992 5.06906 0.001507 0.001184 0.008621 7.23697 9.10198 7.21514 -0.000613 0.000829 -0.003116 3.11541 6.15704 7.17296 -0.000629 -0.001465 -0.003995 1.10578 10.14645 9.28867 0.000666 -0.001852 0.005136 13.35345 12.14323 9.93647 -0.006737 0.004284 -0.001548 3.58666 0.32397 11.54078 -0.000686 -0.002555 -0.000191 4.74675 11.66996 11.03731 0.006049 -0.002712 0.005975 13.16537 3.36791 11.21724 -0.002486 0.000536 0.005072 11.44430 3.42533 9.42271 0.004950 0.001698 0.002303 1.17761 5.00359 6.91780 -0.004467 -0.008193 0.004216 2.91122 4.40678 8.57718 0.005477 -0.004120 -0.009211 11.76848 7.28296 3.71734 0.000475 0.000202 0.000980 9.68782 8.42804 8.21849 0.003626 -0.003498 0.002389 7.75788 10.64720 2.44941 -0.003385 0.002981 0.000711 6.33649 12.54674 1.72784 -0.002670 0.001374 -0.000331 7.81938 1.43470 5.00729 0.003761 0.001318 0.002075 9.25198 12.99635 5.73664 -0.000074 0.004599 0.003104 3.97887 2.71332 3.03646 0.004206 0.005532 -0.004893 2.80964 3.46098 0.95663 -0.007937 0.005563 0.002699 5.85210 1.53754 12.04944 -0.004397 -0.004506 0.003309 7.03963 0.86150 0.62340 -0.001800 0.002302 0.001909 11.20923 6.62621 10.33625 -0.003882 -0.001988 0.001589 3.73219 2.87591 12.19628 0.003994 -0.005700 0.011012 ----------------------------------------------------------------------------------- total drift: -0.002744 -0.054468 0.011693 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4449619186 eV energy without entropy= -1428.4937970535 energy(sigma->0) = -1428.46124030 d Force = 0.6379875E-04[ 0.287E-04, 0.989E-04] d Energy = 0.6731226E-04-0.351E-05 d Force = 0.8937049E+00[ 0.894E+00, 0.894E+00] d Ewald = 0.8937044E+00 0.540E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1498510E-03 (-0.8572454E-02) number of electron 692.0000073 magnetization augmentation part 29.5171902 magnetization free energy = -0.142844511548E+04 energy without entropy= -0.142849391549E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 2) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) :-0.1547024E-03 (-0.1926559E-03) number of electron 692.0000073 magnetization augmentation part 29.5169061 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9225 0.9225 free energy = -0.142844527018E+04 energy without entropy= -0.142849405472E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 3) --------------------------------------- eigenvalue-minimisations : 980 total energy-change (2. order) : 0.1113905E-04 (-0.4680001E-05) number of electron 692.0000073 magnetization augmentation part 29.5170018 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4465 1.0045 1.8886 free energy = -0.142844525904E+04 energy without entropy= -0.142849405127E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 4) --------------------------------------- eigenvalue-minimisations : 732 total energy-change (2. order) : 0.1548979E-06 (-0.2439831E-05) number of electron 692.0000073 magnetization augmentation part 29.5170018 magnetization free energy = -0.142844525889E+04 energy without entropy= -0.142849403299E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1061 2 -55.1913 3 -55.2113 4 -57.1270 5 -55.0507 6 -55.2574 7 -55.2727 8 -55.1574 9 -57.1962 10 -57.2187 11 -55.3092 12 -54.3901 13 -54.2722 14 -55.8221 15 -54.3266 16 -54.4435 17 -55.6356 18 -54.2149 19 -54.3158 20 -55.3599 21 -54.3734 22 -54.2065 23 -57.3802 24 -55.4901 25 -55.4863 26 -57.4227 27 -55.3887 28 -55.4953 29 -55.4615 30 -55.3088 31 -57.3594 32 -57.4086 33 -55.2777 34 -54.0802 35 -54.0322 36 -55.3890 37 -53.8359 38 -54.1003 39 -55.5341 40 -54.0997 41 -54.2666 42 -55.2151 43 -54.2290 44 -54.0889 45 -57.2685 46 -55.2942 47 -55.3720 48 -57.2576 49 -55.2390 50 -55.4438 51 -55.2165 52 -55.1620 53 -56.9041 54 -57.4540 55 -55.3325 56 -54.1666 57 -54.2532 58 -55.6588 59 -54.1387 60 -54.2330 61 -55.9371 62 -54.3414 63 -54.5171 64 -55.3600 65 -54.6283 66 -54.4697 67 -57.1717 68 -55.3493 69 -55.3530 70 -57.2415 71 -55.1943 72 -55.2956 73 -55.3401 74 -55.2715 75 -57.2795 76 -57.1345 77 -55.2648 78 -54.1294 79 -54.1831 80 -55.7101 81 -54.0954 82 -54.1466 83 -56.4136 84 -54.9844 85 -54.9834 86 -55.9998 87 -55.1461 88 -54.5810 89 -57.8329 90 -55.5617 91 -55.5670 92 -57.6755 93 -55.3724 94 -55.4018 95 -55.3827 96 -55.3642 97 -57.3106 98 -57.2537 99 -55.4074 100 -54.5046 101 -54.3915 102 -55.8223 103 -54.2740 104 -54.4813 105 -55.4207 106 -53.7495 107 -53.8122 108 -53.6088 109 -53.9400 110 -54.0078 111 -70.2313 112 -70.5727 113 -70.8655 114 -70.8292 115 -70.6473 116 -70.5259 117 -70.5509 118 -70.6507 119 -71.1446 120 -70.7601 121 -77.2196 122 -75.8009 123 -75.7716 124 -75.8984 125 -75.9577 126 -76.8177 127 -76.0540 128 -76.1476 129 -76.1037 130 -76.1141 131 -77.2625 132 -76.0502 133 -75.8938 134 -75.4890 135 -75.7198 136 -77.1564 137 -75.8033 138 -75.9800 139 -75.9690 140 -75.8445 141 -77.0918 142 -76.6580 143 -76.4004 144 -76.0286 145 -75.9463 146 -37.9115 147 -38.0641 148 -37.5770 149 -37.5890 150 -37.7098 151 -37.7191 152 -37.4379 153 -37.4698 154 -37.7152 155 -37.6118 156 -38.3672 157 -38.1700 158 -37.2389 159 -37.3720 160 -36.9127 161 -37.2383 162 -37.2882 163 -37.3812 164 -37.5376 165 -37.4002 166 -38.2466 167 -38.0774 168 -37.2069 169 -37.6757 170 -37.3703 171 -37.3960 172 -37.5807 173 -37.6805 174 -37.9929 175 -37.8261 176 -38.1414 177 -38.2286 178 -37.2298 179 -37.6414 180 -37.3322 181 -37.1623 182 -37.8303 183 -38.0682 184 -38.1470 185 -37.7080 186 -38.2909 187 -38.3277 188 -37.6657 189 -37.7069 190 -37.5607 191 -37.7777 192 -36.8413 193 -37.0070 194 -37.2977 195 -37.5407 196 -39.8151 197 -36.7698 E-fermi : -0.3478 XC(G=0): -7.3938 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9491 2.00000 2 -22.6412 2.00000 3 -22.6221 2.00000 4 -22.5886 2.00000 5 -22.5867 2.00000 6 -22.5337 2.00000 7 -22.5246 2.00000 8 -22.4976 2.00000 9 -22.4204 2.00000 10 -22.4001 2.00000 11 -22.3577 2.00000 12 -22.3528 2.00000 13 -22.3089 2.00000 14 -22.2415 2.00000 15 -22.1829 2.00000 16 -22.0596 2.00000 17 -22.0431 2.00000 18 -21.9391 2.00000 19 -21.8836 2.00000 20 -21.8486 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12.10705 0.004683 -0.001438 0.009747 12.45917 8.97998 10.06934 0.006683 0.003534 0.002855 3.08465 6.24321 2.45059 -0.003345 -0.002648 -0.002097 3.31562 10.48988 0.60885 -0.001374 0.000756 -0.010225 12.20147 11.48269 12.63794 0.004641 -0.002623 0.006445 7.72236 1.04498 10.19764 -0.003830 0.000229 0.005179 4.77992 3.82374 7.96259 0.000764 0.004030 -0.003684 9.71209 5.74995 13.29094 -0.008325 0.005076 0.000273 6.44244 8.41835 11.39074 0.012107 0.002018 0.006296 10.88667 2.76296 2.61573 0.003988 0.002802 -0.001983 11.89343 11.28084 5.04926 0.004901 0.004927 0.000885 1.50678 1.27609 4.57822 0.003643 -0.001191 -0.003927 10.28596 13.30966 10.31083 -0.007820 0.000682 -0.003740 2.25524 3.72559 11.02424 -0.013925 0.002293 -0.017269 1.23355 1.01573 10.83515 0.006423 -0.007789 0.003043 4.66815 4.43117 5.12095 -0.003145 -0.011437 -0.011939 8.14000 7.44342 4.85822 0.005142 0.001157 -0.003628 2.00620 8.09887 9.16371 -0.007806 -0.008818 0.001956 5.91834 10.59712 9.38231 -0.004255 0.001874 0.003781 6.17260 1.44905 3.14626 -0.000917 0.003946 -0.001495 10.45566 5.65861 9.00199 0.006191 0.000804 -0.000662 12.98967 4.89453 5.20979 -0.007553 0.002477 0.000694 8.73863 10.88634 6.93824 0.002521 0.000600 0.002864 10.19428 9.68508 2.71806 0.000916 0.002986 -0.005067 1.34475 9.91079 11.91902 -0.000124 0.000822 -0.003334 1.03653 5.26521 0.46963 -0.001140 -0.001418 0.000557 5.21097 10.36685 2.41661 -0.000431 -0.001869 0.003862 5.36199 11.63006 4.54940 0.003383 0.001438 0.002587 2.19627 9.21093 6.19165 -0.003320 0.002508 -0.000383 2.05693 7.93542 4.06123 0.003478 0.007991 -0.003005 6.47489 11.56739 6.70366 -0.003381 -0.002036 0.001388 7.49465 0.08940 7.71222 0.003647 -0.001444 -0.000043 3.58286 1.72579 8.49901 0.013347 -0.002369 -0.000692 2.55766 13.14673 7.49868 0.000194 0.002473 0.001933 5.33955 6.19250 9.67926 0.001750 0.004294 -0.004592 8.89658 3.30140 11.86934 -0.004722 0.002685 0.005901 10.24079 7.70110 0.78184 -0.002198 0.007796 -0.002626 11.98284 9.44112 0.84764 0.003444 -0.000722 0.006105 10.09697 11.48126 11.03299 0.004002 -0.002880 -0.005027 8.36040 9.73214 10.93059 0.005402 0.002241 -0.003404 1.25979 11.84918 0.10723 -0.003503 0.000630 0.000058 1.81792 12.53539 2.42907 0.002098 0.001479 -0.000833 11.01525 13.06759 3.24836 0.006146 0.000931 -0.002881 10.45902 12.28138 0.97459 0.001331 -0.000012 -0.006779 1.47526 1.84076 7.60499 0.002247 0.003314 -0.001372 10.86302 12.21851 7.70694 -0.003369 0.004336 -0.002425 9.74441 1.11175 11.94246 0.006682 0.000593 0.004781 9.10762 1.88928 0.71668 0.006997 -0.003655 0.002772 13.23499 2.67667 1.63722 0.000199 -0.003370 0.002055 0.49454 1.85350 12.87652 0.000356 -0.003693 -0.001416 8.92853 4.06518 1.18159 -0.000896 0.002207 -0.007126 7.01452 5.24938 2.22759 -0.000116 -0.004377 -0.006104 8.45208 4.14124 6.12571 -0.000941 -0.001704 -0.011551 10.35260 2.90017 5.06926 0.000907 0.002009 0.005912 7.23676 9.10187 7.21505 -0.000147 -0.000587 -0.005007 3.11499 6.15709 7.17278 -0.000360 0.000114 -0.002659 1.10544 10.14637 9.28894 0.000069 -0.004339 0.002836 13.35342 12.14368 9.93652 -0.005064 0.002863 -0.001566 3.58715 0.32388 11.54085 -0.003168 -0.002664 -0.000800 4.74678 11.66950 11.03766 -0.000388 -0.001647 0.003829 13.16569 3.36800 11.21738 -0.002708 -0.001572 0.003558 11.44452 3.42528 9.42291 0.003377 0.002558 0.002192 1.17757 5.00318 6.91718 -0.005781 -0.009279 0.005894 2.91129 4.40668 8.57657 0.005458 -0.004839 -0.006036 11.76844 7.28288 3.71735 0.002394 -0.001072 -0.002194 9.68810 8.42776 8.21861 0.001488 -0.001324 0.004505 7.75746 10.64739 2.44946 -0.002932 0.002761 0.000856 6.33646 12.54711 1.72804 -0.003229 0.001061 -0.000641 7.81978 1.43486 5.00755 0.002738 -0.000522 0.000291 9.25195 12.99656 5.73691 -0.002217 0.003848 -0.000629 3.97876 2.71401 3.03634 0.005197 0.004865 -0.004604 2.80943 3.46140 0.95655 -0.002810 0.002159 0.002473 5.85172 1.53727 12.04938 -0.005149 -0.004150 0.004285 7.03938 0.86172 0.62341 0.001472 0.000255 0.001844 11.20902 6.62597 10.33647 -0.002928 -0.002357 0.002034 3.73193 2.87563 12.19629 0.002650 -0.004768 0.010084 ----------------------------------------------------------------------------------- total drift: -0.001786 -0.048399 0.014227 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4452588851 eV energy without entropy= -1428.4940329931 energy(sigma->0) = -1428.46151692 d Force = 0.2832776E-03[ 0.144E-03, 0.423E-03] d Energy = 0.2969665E-03-0.137E-04 d Force = 0.1681447E+01[ 0.168E+01, 0.168E+01] d Ewald = 0.1681447E+01 0.331E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000297 1 .order -0.000283 -0.000423 -0.000144 (g-gl).g = 0.122E-02 g.g = 0.114E-02 gl.gl = 0.131E-02 g(Force) = 0.114E-02 g(Stress)= 0.000E+00 ortho = 0.154E-03 gamma = 0.93287 trial = 0.32880 opt step = 0.49864 (harmonic = 0.49864) maximal distance =0.00152532 next E = -1428.445282 (d E = -0.00032) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1492702E-04 (-0.2314157E-02) number of electron 692.0000073 magnetization augmentation part 29.5168299 magnetization free energy = -0.142844527397E+04 energy without entropy= -0.142849405964E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 2) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) :-0.4384076E-04 (-0.5351075E-04) number of electron 692.0000073 magnetization augmentation part 29.5166900 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9055 0.9055 free energy = -0.142844531781E+04 energy without entropy= -0.142849408754E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 3) --------------------------------------- eigenvalue-minimisations : 588 total energy-change (2. order) : 0.3212728E-05 (-0.1041226E-05) number of electron 692.0000073 magnetization augmentation part 29.5166900 magnetization free energy = -0.142844531460E+04 energy without entropy= -0.142849409562E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1064 2 -55.1913 3 -55.2111 4 -57.1269 5 -55.0506 6 -55.2574 7 -55.2728 8 -55.1578 9 -57.1965 10 -57.2189 11 -55.3088 12 -54.3899 13 -54.2720 14 -55.8219 15 -54.3266 16 -54.4433 17 -55.6354 18 -54.2152 19 -54.3160 20 -55.3598 21 -54.3735 22 -54.2066 23 -57.3802 24 -55.4905 25 -55.4866 26 -57.4228 27 -55.3889 28 -55.4956 29 -55.4619 30 -55.3090 31 -57.3585 32 -57.4084 33 -55.2778 34 -54.0803 35 -54.0319 36 -55.3888 37 -53.8362 38 -54.1006 39 -55.5338 40 -54.1002 41 -54.2670 42 -55.2151 43 -54.2288 44 -54.0884 45 -57.2678 46 -55.2942 47 -55.3721 48 -57.2575 49 -55.2394 50 -55.4440 51 -55.2166 52 -55.1618 53 -56.9038 54 -57.4543 55 -55.3322 56 -54.1667 57 -54.2531 58 -55.6586 59 -54.1387 60 -54.2327 61 -55.9368 62 -54.3412 63 -54.5169 64 -55.3596 65 -54.6279 66 -54.4693 67 -57.1726 68 -55.3492 69 -55.3529 70 -57.2411 71 -55.1942 72 -55.2954 73 -55.3399 74 -55.2716 75 -57.2798 76 -57.1345 77 -55.2649 78 -54.1297 79 -54.1831 80 -55.7101 81 -54.0957 82 -54.1466 83 -56.4132 84 -54.9848 85 -54.9832 86 -56.0004 87 -55.1462 88 -54.5814 89 -57.8326 90 -55.5621 91 -55.5674 92 -57.6749 93 -55.3728 94 -55.4021 95 -55.3830 96 -55.3646 97 -57.3109 98 -57.2540 99 -55.4071 100 -54.5042 101 -54.3910 102 -55.8223 103 -54.2740 104 -54.4812 105 -55.4209 106 -53.7497 107 -53.8124 108 -53.6089 109 -53.9399 110 -54.0075 111 -70.2315 112 -70.5720 113 -70.8652 114 -70.8304 115 -70.6476 116 -70.5243 117 -70.5501 118 -70.6500 119 -71.1447 120 -70.7590 121 -77.2197 122 -75.8014 123 -75.7714 124 -75.8991 125 -75.9578 126 -76.8177 127 -76.0537 128 -76.1472 129 -76.1014 130 -76.1140 131 -77.2624 132 -76.0487 133 -75.8938 134 -75.4893 135 -75.7186 136 -77.1572 137 -75.8049 138 -75.9787 139 -75.9697 140 -75.8444 141 -77.0927 142 -76.6575 143 -76.3993 144 -76.0285 145 -75.9468 146 -37.9122 147 -38.0650 148 -37.5764 149 -37.5888 150 -37.7101 151 -37.7188 152 -37.4384 153 -37.4698 154 -37.7160 155 -37.6120 156 -38.3670 157 -38.1694 158 -37.2386 159 -37.3722 160 -36.9135 161 -37.2383 162 -37.2881 163 -37.3810 164 -37.5378 165 -37.3997 166 -38.2471 167 -38.0764 168 -37.2065 169 -37.6749 170 -37.3706 171 -37.3958 172 -37.5801 173 -37.6810 174 -37.9924 175 -37.8253 176 -38.1411 177 -38.2288 178 -37.2308 179 -37.6413 180 -37.3326 181 -37.1616 182 -37.8301 183 -38.0681 184 -38.1473 185 -37.7086 186 -38.2917 187 -38.3284 188 -37.6655 189 -37.7066 190 -37.5605 191 -37.7772 192 -36.8414 193 -37.0065 194 -37.2975 195 -37.5410 196 -39.8152 197 -36.7700 E-fermi : -0.3478 XC(G=0): -7.3938 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9478 2.00000 2 -22.6416 2.00000 3 -22.6217 2.00000 4 -22.5880 2.00000 5 -22.5869 2.00000 6 -22.5316 2.00000 7 -22.5251 2.00000 8 -22.4980 2.00000 9 -22.4178 2.00000 10 -22.3994 2.00000 11 -22.3586 2.00000 12 -22.3537 2.00000 13 -22.3104 2.00000 14 -22.2404 2.00000 15 -22.1829 2.00000 16 -22.0596 2.00000 17 -22.0400 2.00000 18 -21.9407 2.00000 19 -21.8825 2.00000 20 -21.8501 2.00000 21 -21.8406 2.00000 22 -21.8174 2.00000 23 -21.7573 2.00000 24 -21.6972 2.00000 25 -21.4509 2.00000 26 -20.2399 2.00000 27 -19.9132 2.00000 28 -19.8478 2.00000 29 -19.8395 2.00000 30 -19.7335 2.00000 31 -19.6955 2.00000 32 -19.6849 2.00000 33 -19.6576 2.00000 34 -19.6127 2.00000 35 -19.3392 2.00000 36 -18.1273 2.00000 37 -18.0600 2.00000 38 -17.9317 2.00000 39 -17.8931 2.00000 40 -17.7029 2.00000 41 -17.2457 2.00000 42 -17.0893 2.00000 43 -17.0728 2.00000 44 -16.9355 2.00000 45 -16.8592 2.00000 46 -16.8022 2.00000 47 -16.7229 2.00000 48 -16.6455 2.00000 49 -16.5479 2.00000 50 -16.3604 2.00000 51 -15.9813 2.00000 52 -15.9102 2.00000 53 -15.8166 2.00000 54 -15.7088 2.00000 55 -15.5753 2.00000 56 -15.3223 2.00000 57 -15.2387 2.00000 58 -15.2093 2.00000 59 -15.0317 2.00000 60 -14.9605 2.00000 61 -14.9448 2.00000 62 -14.7385 2.00000 63 -14.7081 2.00000 64 -14.6770 2.00000 65 -14.3784 2.00000 66 -14.2973 2.00000 67 -14.2477 2.00000 68 -14.1773 2.00000 69 -14.1517 2.00000 70 -14.1316 2.00000 71 -14.0420 2.00000 72 -13.9883 2.00000 73 -13.9436 2.00000 74 -13.9285 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-6.9719 2.00000 174 -6.9594 2.00000 175 -6.9198 2.00000 176 -6.8880 2.00000 177 -6.8658 2.00000 178 -6.8428 2.00000 179 -6.8084 2.00000 180 -6.7752 2.00000 181 -6.7662 2.00000 182 -6.7506 2.00000 183 -6.7005 2.00000 184 -6.6916 2.00000 185 -6.6419 2.00000 186 -6.6396 2.00000 187 -6.6159 2.00000 188 -6.5933 2.00000 189 -6.5422 2.00000 190 -6.5264 2.00000 191 -6.4738 2.00000 192 -6.4334 2.00000 193 -6.4131 2.00000 194 -6.3929 2.00000 195 -6.3517 2.00000 196 -6.3349 2.00000 197 -6.3293 2.00000 198 -6.3105 2.00000 199 -6.2909 2.00000 200 -6.2452 2.00000 201 -6.2257 2.00000 202 -6.1814 2.00000 203 -6.1479 2.00000 204 -6.1327 2.00000 205 -6.1015 2.00000 206 -6.0768 2.00000 207 -6.0631 2.00000 208 -6.0530 2.00000 209 -6.0043 2.00000 210 -5.9823 2.00000 211 -5.9594 2.00000 212 -5.9495 2.00000 213 -5.9034 2.00000 214 -5.8966 2.00000 215 -5.8675 2.00000 216 -5.8599 2.00000 217 -5.8443 2.00000 218 -5.8196 2.00000 219 -5.8058 2.00000 220 -5.7784 2.00000 221 -5.7506 2.00000 222 -5.7240 2.00000 223 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----------------------------------------------------------------------------------- total drift: -0.001700 -0.052134 0.015736 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4453145951 eV energy without entropy= -1428.4940956194 energy(sigma->0) = -1428.46157494 d Force = 0.5156003E-04[ 0.288E-04, 0.744E-04] d Energy = 0.5570995E-04-0.415E-05 d Force = 0.8685595E+00[ 0.869E+00, 0.869E+00] d Ewald = 0.8685584E+00 0.107E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1206880E-03 (-0.9321466E-02) number of electron 692.0000074 magnetization augmentation part 29.5164408 magnetization free energy = -0.142844543850E+04 energy without entropy= -0.142849424900E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 2) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) :-0.1669108E-03 (-0.2093706E-03) number of electron 692.0000074 magnetization augmentation part 29.5162281 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9097 0.9097 free energy = -0.142844560541E+04 energy without entropy= -0.142849438871E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 3) --------------------------------------- eigenvalue-minimisations : 996 total energy-change (2. order) : 0.1270948E-04 (-0.5023400E-05) number of electron 692.0000074 magnetization augmentation part 29.5163080 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4536 1.0001 1.9072 free energy = -0.142844559270E+04 energy without entropy= -0.142849439301E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 4) --------------------------------------- eigenvalue-minimisations : 780 total energy-change (2. order) : 0.1095250E-06 (-0.2994925E-05) number of electron 692.0000074 magnetization augmentation part 29.5163080 magnetization free energy = -0.142844559259E+04 energy without entropy= -0.142849437231E+04 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units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 904.81754 904.81754 904.81754 Ewald -3891.48694 36.49341 -3005.09853 -185.42666 2237.20321 1111.98674 Hartree 5951.68320 9603.99713 6485.59238 -315.68982 1138.90035 207.49751 E(xc) -2773.03994 -2774.71187 -2772.45981 1.03830 5.75485 4.85511 Local -10701.81189-18370.40947-12176.15417 528.90073 -3305.68536 -1240.31097 n-local -1260.01662 -1259.20392 -1258.42347 -8.14746 -0.03829 -5.06935 augment 137.03123 139.31721 140.78417 -0.38852 2.31985 0.23280 Kinetic 11614.31939 11705.85100 11663.97444 -18.98201 -79.73703 -75.15177 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.5040224 -13.8489637 -16.9674468 1.3045632 -1.2824100 4.0400674 in kB -12.1893167 -9.1228492 -11.1771148 0.8593663 -0.8447732 2.6613490 external PRESSURE = -10.8297602 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.403385510 13.470739210 13.470739210 0.074608016 0.074234976 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.490E+02 -.135E+02 -.768E+02 0.526E+02 0.147E+02 0.791E+02 -.355E+01 -.114E+01 -.227E+01 0.345E-03 -.215E-02 0.112E-02 -.555E+02 0.701E+02 -.962E+02 0.560E+02 -.707E+02 0.968E+02 -.527E+00 0.646E+00 -.583E+00 0.935E-03 -.917E-03 0.100E-02 -.516E+02 -.254E+02 -.194E+02 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11.49852 12.35216 1.29237 0.003215 -0.002433 0.000853 12.49756 12.31799 5.28913 -0.000580 0.002576 0.008304 12.54538 13.03520 6.56828 0.000256 0.000370 -0.007818 0.19268 0.48824 6.50266 -0.000373 -0.008389 -0.004903 0.67797 0.53929 5.07988 0.003039 0.000699 -0.005982 0.61146 1.17920 7.63616 0.004137 -0.001423 -0.006287 13.24743 0.97228 8.78525 -0.005648 -0.009739 0.003783 12.08486 0.20625 8.76083 -0.003494 -0.003609 0.005323 11.72172 12.89179 7.67301 -0.002683 -0.003136 0.005971 11.39194 0.30813 10.05714 0.001085 -0.000641 -0.002591 0.04704 1.49649 10.19961 -0.011629 -0.001179 0.009932 11.86195 1.47091 12.21575 0.002761 0.000376 -0.008587 10.51353 1.48263 12.61725 -0.002157 0.001841 0.012576 10.15454 1.92621 0.41807 0.000287 -0.000153 -0.003348 11.13053 2.38953 1.30215 -0.010401 -0.000805 -0.002444 12.47408 2.35783 0.92342 0.001356 -0.001495 -0.009804 12.84102 1.88997 13.13580 -0.001030 -0.000798 0.004223 9.74181 3.38246 3.06259 0.000681 0.000971 0.005608 8.79622 4.02845 2.25912 0.004720 -0.005788 -0.001436 7.73038 4.71120 2.85026 -0.000545 -0.002594 0.004802 7.60021 4.75154 4.23646 -0.003999 0.006169 -0.005792 8.54299 4.09167 5.03765 -0.006770 0.002619 -0.003634 9.60309 3.40593 4.45838 0.001030 -0.003210 0.003623 5.36929 5.37908 5.40479 -0.013622 0.002097 -0.003156 5.09937 6.52035 6.35238 0.002553 -0.002742 -0.001820 6.20945 7.37349 6.33841 0.002399 -0.001582 0.000798 7.14643 6.88505 5.30500 0.007842 0.001725 -0.010655 6.36267 8.45076 7.20751 -0.000578 0.002381 -0.000011 5.29833 8.65675 8.07260 -0.015190 0.001893 0.004111 4.14303 7.87382 8.03593 -0.012173 -0.002414 -0.001282 4.01088 6.77288 7.18711 -0.005132 -0.000066 0.002367 3.14522 8.49766 8.94994 -0.003313 -0.002882 -0.000998 5.10440 9.75583 9.04794 0.000935 -0.002073 -0.002538 3.04535 10.78648 10.02192 0.007536 -0.001070 -0.000957 1.68274 10.94464 9.74749 0.005178 0.007145 0.003906 1.01874 12.11664 10.09813 -0.002918 0.006764 -0.001183 1.72702 13.19400 10.63767 0.000800 0.001169 -0.000282 3.05543 12.99332 11.02742 -0.004109 -0.004027 -0.004140 3.70745 11.79293 10.74606 0.003123 0.001615 0.001896 1.49231 3.64882 10.05403 0.005533 -0.000012 -0.017573 0.09348 3.06966 10.20745 0.000324 0.007355 -0.001566 12.50102 3.59390 9.21972 0.001213 -0.003702 -0.001883 12.89883 4.30161 8.13754 0.000446 0.003399 -0.004645 0.90418 4.52738 7.85912 0.000697 -0.005112 0.008336 1.85957 4.18842 8.75448 -0.002382 0.007179 -0.018580 11.01314 5.86555 7.92535 0.007442 -0.009494 0.002087 10.81674 6.99606 7.01429 0.000983 -0.007769 -0.004370 11.46067 6.70887 5.80160 0.000737 -0.002816 -0.001722 12.23981 5.45946 5.98654 -0.001613 -0.006826 0.000039 11.33952 7.53508 4.68742 -0.004231 -0.000484 -0.000243 10.58688 8.68428 4.90428 -0.007022 0.001589 0.000715 10.06711 9.01845 6.15672 -0.008571 0.000112 -0.000285 10.13974 8.18148 7.25743 -0.002461 0.002256 -0.003359 9.29219 10.26676 6.03272 -0.002623 0.004578 -0.004391 10.05334 9.66719 3.92588 0.000507 -0.001180 -0.000200 8.57248 11.69675 4.14953 0.000940 0.000979 0.004782 7.77994 11.58621 3.00295 0.006949 0.002070 0.008730 6.99019 12.65986 2.59173 -0.001119 -0.001719 -0.001520 6.99634 0.37542 3.33976 0.000675 0.001781 0.002417 7.83338 0.49871 4.45395 -0.000363 0.001394 0.001975 8.62250 12.90645 4.85417 0.002423 0.000118 0.001645 5.55297 1.73452 1.94285 0.000546 0.001866 -0.000035 4.36630 2.46515 2.04734 0.001275 0.002355 -0.004568 3.72624 2.87552 0.88078 -0.005981 0.004552 0.004089 4.25008 2.55104 13.09648 -0.000576 -0.001893 0.001554 5.43268 1.81618 13.01663 0.000130 -0.000432 0.003559 6.10391 1.41471 0.69991 -0.002331 0.001893 -0.003865 11.99029 6.87921 10.94980 0.002509 0.001220 -0.001187 3.38815 8.48994 1.83976 -0.004561 0.001397 0.003602 6.16232 2.14894 8.83171 -0.000349 0.009859 0.005205 8.35432 7.44500 12.36635 0.001190 0.002189 -0.002494 13.32774 13.01657 4.39419 0.005674 0.005251 0.010777 12.21623 1.05454 10.89932 0.001517 -0.001921 -0.005369 6.67715 5.63190 4.89054 -0.002325 -0.001469 0.002830 3.74852 9.66272 9.48790 0.006939 -0.006236 -0.007257 11.97839 5.02651 7.33081 0.001522 0.002514 -0.001437 9.26370 10.57776 4.66998 0.003149 -0.003167 -0.007052 3.76109 11.09634 6.72217 0.004517 0.006284 0.000121 12.10541 4.86360 12.10750 0.003028 -0.001699 0.009856 12.45924 8.97972 10.06953 0.006982 -0.003214 0.007570 3.08419 6.24301 2.45070 -0.003128 -0.001221 -0.001529 3.31592 10.48929 0.60799 -0.001701 -0.003629 -0.007844 12.20212 11.48283 12.63784 0.000444 -0.005489 0.004800 7.72151 1.04466 10.19889 -0.000752 -0.002749 0.007687 4.78135 3.82387 7.96202 -0.001810 0.006340 -0.002762 9.71125 5.75048 13.29174 0.000323 0.000371 0.004064 6.44275 8.41884 11.39061 0.002898 0.011019 0.002215 10.88706 2.76313 2.61567 -0.003484 0.004118 -0.005155 11.89416 11.28074 5.04912 0.000283 -0.000469 -0.001244 1.50739 1.27578 4.57849 0.008426 0.005047 -0.005315 10.28551 13.31008 10.31043 0.009105 0.008035 -0.006687 2.25513 3.72588 11.02347 0.007706 0.003464 0.009797 1.23375 1.01570 10.83512 0.002170 -0.006864 0.000096 4.66721 4.43122 5.12008 0.004073 -0.001117 -0.006095 8.13887 7.44321 4.85747 -0.005081 -0.001201 0.007098 2.00642 8.09844 9.16423 -0.006740 -0.007881 -0.000177 5.91777 10.59712 9.38249 -0.003860 0.001693 0.002661 6.17280 1.44967 3.14619 -0.000388 0.003267 -0.000024 10.45532 5.65736 9.00156 0.002627 0.007032 0.002947 12.98882 4.89382 5.20952 -0.002858 0.003230 -0.005015 8.73933 10.88632 6.93847 0.001672 -0.000347 0.004911 10.19457 9.68530 2.71809 -0.001924 0.004211 0.002625 1.34468 9.91035 11.91877 0.001213 0.001344 -0.002424 1.03640 5.26478 0.46990 -0.000769 -0.002449 0.002174 5.21164 10.36695 2.41715 -0.003869 -0.004119 0.003990 5.36201 11.63026 4.55012 0.002675 -0.001546 0.000400 2.19550 9.21137 6.19165 -0.001816 0.002992 0.000021 2.05675 7.93571 4.06098 0.001733 0.008147 -0.000040 6.47507 11.56707 6.70385 -0.003064 -0.001098 0.002380 7.49509 0.08936 7.71255 0.000240 -0.000660 0.000553 3.58340 1.72609 8.49940 0.009281 -0.001004 0.000182 2.55769 13.14680 7.49910 -0.001893 0.001244 0.002089 5.33993 6.19266 9.67873 0.003857 0.001863 -0.004231 8.89617 3.30146 11.87022 -0.005491 0.004502 0.005885 10.24111 7.70197 0.78234 -0.004280 0.006350 -0.003719 11.98292 9.44152 0.84742 0.002417 -0.000877 0.005058 10.09736 11.48080 11.03182 0.005698 -0.000247 -0.005879 8.36105 9.73200 10.92992 0.004377 0.003150 -0.004315 1.26089 11.84929 0.10714 -0.002364 -0.000759 -0.004621 1.81861 12.53548 2.42953 0.000875 0.000992 -0.004032 11.01574 13.06768 3.24835 0.007433 0.000985 -0.003932 10.45955 12.28167 0.97396 0.002063 0.000356 -0.006097 1.47531 1.84103 7.60499 0.004236 0.003636 -0.002084 10.86265 12.21867 7.70649 0.006964 0.013440 -0.002017 9.74391 1.11132 11.94251 0.008054 0.000785 0.004041 9.10755 1.88883 0.71736 0.003617 -0.003705 0.002850 13.23569 2.67603 1.63699 -0.000631 -0.001956 0.005905 0.49441 1.85291 12.87566 -0.001533 -0.002495 0.002025 8.92849 4.06523 1.18125 -0.002485 0.002813 0.001235 7.01465 5.24900 2.22680 -0.002845 -0.003066 -0.003280 8.45195 4.14116 6.12544 -0.000869 -0.002116 -0.009969 10.35247 2.90058 5.06961 -0.001244 0.003978 0.001371 7.23644 9.10170 7.21483 0.000132 -0.001845 -0.007003 3.11438 6.15718 7.17249 -0.000789 0.001325 -0.001396 1.10494 10.14617 9.28937 0.001087 -0.004294 0.001375 13.35331 12.14436 9.93657 -0.004168 0.000765 -0.001772 3.58779 0.32371 11.54095 -0.005604 -0.000549 -0.000267 4.74678 11.66882 11.03821 -0.007965 0.001041 0.001864 13.16612 3.36810 11.21763 -0.001409 -0.004067 -0.000202 11.44487 3.42527 9.42323 -0.012121 0.001737 0.004328 1.17740 5.00243 6.91638 -0.004823 -0.007277 0.001002 2.91147 4.40646 8.57563 0.001159 -0.005698 -0.002904 11.76843 7.28273 3.71731 0.003694 -0.001807 -0.004114 9.68853 8.42734 8.21887 -0.000549 0.001025 0.005517 7.75682 10.64769 2.44955 -0.001903 0.004306 0.002573 6.33636 12.54766 1.72832 -0.002785 0.000345 0.000443 7.82040 1.43507 5.00792 0.000939 -0.000625 -0.000932 9.25186 12.99692 5.73726 -0.002991 0.003247 -0.002644 3.97868 2.71507 3.03611 0.005359 0.005008 -0.001286 2.80914 3.46202 0.95646 0.002798 -0.001420 0.002090 5.85108 1.53683 12.04937 -0.006410 -0.003492 0.005630 7.03908 0.86203 0.62345 0.003523 -0.001082 0.000968 11.20869 6.62559 10.33682 0.001260 -0.001811 0.004609 3.73159 2.87516 12.19645 -0.002335 -0.001644 0.002974 ----------------------------------------------------------------------------------- total drift: 0.003263 -0.050793 0.020627 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4455925877 eV energy without entropy= -1428.4943723113 energy(sigma->0) = -1428.46185250 d Force = 0.2611564E-03[ 0.114E-03, 0.409E-03] d Energy = 0.2779926E-03-0.168E-04 d Force = 0.1655239E+01[ 0.166E+01, 0.166E+01] d Ewald = 0.1655239E+01-0.173E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000278 1 .order -0.000261 -0.000409 -0.000114 (g-gl).g = 0.111E-02 g.g = 0.114E-02 gl.gl = 0.114E-02 g(Force) = 0.114E-02 g(Stress)= 0.000E+00 ortho = 0.169E-03 gamma = 0.96935 trial = 0.31393 opt step = 0.43514 (harmonic = 0.43514) maximal distance =0.00127213 next E = -1428.445598 (d E = -0.00028) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1531959E-04 (-0.1410997E-02) number of electron 692.0000074 magnetization augmentation part 29.5161961 magnetization free energy = -0.142844560802E+04 energy without entropy= -0.142849442037E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 2) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) :-0.2665944E-04 (-0.3292283E-04) number of electron 692.0000074 magnetization augmentation part 29.5161232 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8908 0.8908 free energy = -0.142844563468E+04 energy without entropy= -0.142849441859E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 3) --------------------------------------- eigenvalue-minimisations : 532 total energy-change (2. order) : 0.2003122E-05 (-0.6650636E-06) number of electron 692.0000074 magnetization augmentation part 29.5161232 magnetization free energy = -0.142844563267E+04 energy without entropy= -0.142849443050E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1071 2 -55.1921 3 -55.2117 4 -57.1274 5 -55.0513 6 -55.2581 7 -55.2734 8 -55.1585 9 -57.1961 10 -57.2191 11 -55.3094 12 -54.3904 13 -54.2721 14 -55.8223 15 -54.3268 16 -54.4433 17 -55.6360 18 -54.2158 19 -54.3163 20 -55.3598 21 -54.3738 22 -54.2072 23 -57.3801 24 -55.4903 25 -55.4865 26 -57.4223 27 -55.3888 28 -55.4952 29 -55.4616 30 -55.3087 31 -57.3590 32 -57.4086 33 -55.2781 34 -54.0805 35 -54.0321 36 -55.3897 37 -53.8370 38 -54.1008 39 -55.5349 40 -54.1009 41 -54.2673 42 -55.2150 43 -54.2293 44 -54.0891 45 -57.2680 46 -55.2941 47 -55.3722 48 -57.2576 49 -55.2391 50 -55.4438 51 -55.2167 52 -55.1618 53 -56.9042 54 -57.4537 55 -55.3329 56 -54.1678 57 -54.2540 58 -55.6589 59 -54.1394 60 -54.2332 61 -55.9362 62 -54.3409 63 -54.5165 64 -55.3601 65 -54.6276 66 -54.4691 67 -57.1715 68 -55.3499 69 -55.3538 70 -57.2399 71 -55.1950 72 -55.2959 73 -55.3406 74 -55.2720 75 -57.2798 76 -57.1344 77 -55.2654 78 -54.1303 79 -54.1833 80 -55.7104 81 -54.0957 82 -54.1469 83 -56.4142 84 -54.9827 85 -54.9809 86 -55.9992 87 -55.1455 88 -54.5813 89 -57.8321 90 -55.5626 91 -55.5676 92 -57.6747 93 -55.3730 94 -55.4025 95 -55.3836 96 -55.3649 97 -57.3106 98 -57.2541 99 -55.4075 100 -54.5046 101 -54.3909 102 -55.8223 103 -54.2738 104 -54.4810 105 -55.4207 106 -53.7493 107 -53.8124 108 -53.6085 109 -53.9397 110 -54.0072 111 -70.2323 112 -70.5733 113 -70.8645 114 -70.8273 115 -70.6460 116 -70.5266 117 -70.5512 118 -70.6531 119 -71.1414 120 -70.7606 121 -77.2207 122 -75.8023 123 -75.7713 124 -75.8978 125 -75.9576 126 -76.8192 127 -76.0540 128 -76.1466 129 -76.1039 130 -76.1160 131 -77.2603 132 -76.0497 133 -75.8953 134 -75.4886 135 -75.7226 136 -77.1575 137 -75.8017 138 -75.9749 139 -75.9684 140 -75.8427 141 -77.0924 142 -76.6580 143 -76.4007 144 -76.0271 145 -75.9460 146 -37.9117 147 -38.0659 148 -37.5761 149 -37.5883 150 -37.7101 151 -37.7189 152 -37.4390 153 -37.4695 154 -37.7170 155 -37.6134 156 -38.3667 157 -38.1697 158 -37.2394 159 -37.3709 160 -36.9143 161 -37.2395 162 -37.2918 163 -37.3816 164 -37.5372 165 -37.4007 166 -38.2480 167 -38.0724 168 -37.2074 169 -37.6792 170 -37.3729 171 -37.3956 172 -37.5769 173 -37.6801 174 -37.9925 175 -37.8234 176 -38.1416 177 -38.2291 178 -37.2303 179 -37.6421 180 -37.3338 181 -37.1596 182 -37.8277 183 -38.0730 184 -38.1500 185 -37.7070 186 -38.2921 187 -38.3295 188 -37.6645 189 -37.7059 190 -37.5603 191 -37.7768 192 -36.8418 193 -37.0055 194 -37.2968 195 -37.5409 196 -39.8149 197 -36.7731 E-fermi : -0.3475 XC(G=0): -7.3939 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9492 2.00000 2 -22.6421 2.00000 3 -22.6233 2.00000 4 -22.5869 2.00000 5 -22.5839 2.00000 6 -22.5360 2.00000 7 -22.5245 2.00000 8 -22.4969 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0.004412 3.74847 9.66268 9.48800 0.007385 -0.007994 -0.008510 11.97840 5.02640 7.33080 -0.000772 0.006035 -0.003638 9.26376 10.57781 4.67008 0.004510 -0.004523 -0.009546 3.76113 11.09633 6.72225 0.004592 0.006727 0.001365 12.10541 4.86350 12.10764 0.003253 -0.001438 0.010978 12.45927 8.97966 10.06958 0.007509 -0.005289 0.009206 3.08407 6.24294 2.45073 -0.004475 0.000355 -0.002467 3.31600 10.48916 0.60775 -0.001017 -0.007398 -0.008911 12.20228 11.48286 12.63783 0.000087 -0.006163 0.004575 7.72129 1.04459 10.19922 -0.001686 -0.004632 0.011184 4.78171 3.82391 7.96186 0.000841 0.007431 -0.003828 9.71101 5.75062 13.29192 0.005166 -0.001871 0.010401 6.44287 8.41895 11.39059 -0.000737 0.016932 0.000211 10.88716 2.76318 2.61565 -0.004782 0.004838 -0.005763 11.89435 11.28074 5.04909 -0.000216 -0.003776 -0.002291 1.50755 1.27569 4.57855 0.011954 0.006695 -0.005702 10.28538 13.31018 10.31032 0.014137 0.011703 -0.008256 2.25506 3.72596 11.02323 0.017201 0.004682 0.020517 1.23382 1.01567 10.83511 0.000529 -0.006262 -0.000860 4.66695 4.43119 5.11982 0.007377 0.006811 -0.005410 8.13861 7.44317 4.85727 -0.011743 -0.002517 0.008216 2.00644 8.09830 9.16437 -0.002460 -0.007538 -0.000053 5.91763 10.59713 9.38255 -0.006358 0.000036 0.001995 6.17285 1.44984 3.14617 0.000548 0.003384 0.001180 10.45525 5.65706 9.00144 0.000268 0.006387 0.005178 12.98858 4.89366 5.20947 -0.000308 -0.000049 -0.009924 8.73950 10.88632 6.93854 0.003914 -0.001335 0.004263 10.19465 9.68536 2.71807 -0.002434 0.005021 0.007869 1.34467 9.91025 11.91870 0.001538 0.000611 -0.001919 1.03636 5.26467 0.46997 -0.000641 -0.002395 0.002511 5.21180 10.36697 2.41729 -0.004327 -0.004614 0.003590 5.36202 11.63030 4.55031 0.002666 -0.002152 -0.000052 2.19531 9.21149 6.19166 -0.001508 0.003080 -0.000003 2.05672 7.93580 4.06091 0.000913 0.007890 0.000675 6.47510 11.56699 6.70390 -0.002724 -0.001029 0.002707 7.49521 0.08935 7.71263 -0.000233 -0.000462 0.000884 3.58356 1.72616 8.49950 0.008149 -0.000620 0.000557 2.55770 13.14683 7.49920 -0.002647 0.000967 0.002337 5.34003 6.19270 9.67859 0.004574 0.001343 -0.004115 8.89606 3.30148 11.87045 -0.005366 0.004607 0.006217 10.24118 7.70220 0.78246 -0.004725 0.005949 -0.003735 11.98295 9.44161 0.84738 0.001740 -0.000843 0.004314 10.09747 11.48068 11.03152 0.006230 0.000309 -0.006312 8.36122 9.73197 10.92975 0.004067 0.003377 -0.004790 1.26115 11.84932 0.10712 -0.000691 -0.001457 -0.006809 1.81878 12.53551 2.42963 0.001594 0.000898 -0.004652 11.01587 13.06771 3.24835 0.007904 0.001032 -0.004394 10.45969 12.28174 0.97379 0.001928 0.000550 -0.006080 1.47533 1.84111 7.60499 0.004699 0.003695 -0.002213 10.86256 12.21873 7.70638 0.009640 0.015872 -0.001942 9.74381 1.11121 11.94253 0.007521 0.000374 0.003268 9.10756 1.88871 0.71754 0.000912 -0.003834 0.003488 13.23586 2.67586 1.63694 -0.000556 -0.001567 0.007162 0.49437 1.85276 12.87545 -0.001815 -0.002186 0.002955 8.92848 4.06525 1.18116 -0.002909 0.002922 0.004031 7.01467 5.24890 2.22658 -0.003211 -0.003020 -0.002267 8.45192 4.14113 6.12535 -0.000876 -0.002221 -0.008998 10.35243 2.90068 5.06971 -0.001882 0.004597 0.000213 7.23637 9.10166 7.21476 0.000223 -0.001935 -0.007400 3.11423 6.15720 7.17242 -0.000884 0.001577 -0.001246 1.10482 10.14611 9.28948 0.001547 -0.003832 0.001287 13.35328 12.14454 9.93658 -0.004100 0.000309 -0.001827 3.58794 0.32366 11.54097 -0.005983 0.000259 0.000076 4.74677 11.66865 11.03836 -0.009513 0.001855 0.001648 13.16622 3.36811 11.21769 -0.000837 -0.004604 -0.001240 11.44496 3.42527 9.42332 -0.017745 0.001324 0.005217 1.17735 5.00223 6.91620 -0.004123 -0.006454 -0.001165 2.91152 4.40640 8.57538 -0.000332 -0.005922 -0.002434 11.76843 7.28269 3.71729 0.003847 -0.001807 -0.004184 9.68863 8.42724 8.21895 -0.000829 0.001489 0.005518 7.75665 10.64778 2.44957 -0.001565 0.004884 0.003203 6.33633 12.54779 1.72839 -0.002409 0.000203 0.001015 7.82055 1.43512 5.00800 0.000530 -0.000351 -0.001036 9.25183 12.99702 5.73734 -0.002841 0.003186 -0.002666 3.97868 2.71535 3.03604 0.005280 0.005341 -0.000047 2.80907 3.46218 0.95644 0.004021 -0.002056 0.001977 5.85091 1.53671 12.04938 -0.006763 -0.003336 0.005974 7.03901 0.86210 0.62346 0.003658 -0.001154 0.000684 11.20860 6.62549 10.33692 0.002643 -0.001514 0.005519 3.73151 2.87504 12.19651 -0.003835 -0.000740 0.000709 ----------------------------------------------------------------------------------- total drift: -0.006576 -0.056904 0.016881 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4456326731 eV energy without entropy= -1428.4944304963 energy(sigma->0) = -1428.46189861 d Force = 0.3381764E-04[ 0.237E-04, 0.439E-04] d Energy = 0.4008543E-04-0.627E-05 d Force = 0.6390445E+00[ 0.639E+00, 0.639E+00] d Ewald = 0.6390454E+00-0.892E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.1270934E-03 (-0.5547007E-02) number of electron 692.0000074 magnetization augmentation part 29.5159126 magnetization free energy = -0.142844550758E+04 energy without entropy= -0.142849432242E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 2) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) :-0.9859555E-04 (-0.1241295E-03) number of electron 692.0000074 magnetization augmentation part 29.5157545 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9141 0.9141 free energy = -0.142844560618E+04 energy without entropy= -0.142849440430E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 3) --------------------------------------- eigenvalue-minimisations : 796 total energy-change (2. order) : 0.7661729E-05 (-0.2756885E-05) number of electron 692.0000074 magnetization augmentation part 29.5157545 magnetization free energy = -0.142844559852E+04 energy without entropy= -0.142849440662E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1075 2 -55.1926 3 -55.2120 4 -57.1275 5 -55.0516 6 -55.2586 7 -55.2738 8 -55.1590 9 -57.1960 10 -57.2193 11 -55.3096 12 -54.3905 13 -54.2720 14 -55.8224 15 -54.3269 16 -54.4432 17 -55.6362 18 -54.2160 19 -54.3164 20 -55.3596 21 -54.3738 22 -54.2074 23 -57.3800 24 -55.4902 25 -55.4865 26 -57.4219 27 -55.3888 28 -55.4950 29 -55.4615 30 -55.3086 31 -57.3592 32 -57.4087 33 -55.2782 34 -54.0805 35 -54.0321 36 -55.3901 37 -53.8374 38 -54.1009 39 -55.5354 40 -54.1015 41 -54.2677 42 -55.2150 43 -54.2295 44 -54.0893 45 -57.2679 46 -55.2939 47 -55.3722 48 -57.2577 49 -55.2390 50 -55.4437 51 -55.2167 52 -55.1616 53 -56.9042 54 -57.4534 55 -55.3331 56 -54.1685 57 -54.2544 58 -55.6590 59 -54.1397 60 -54.2334 61 -55.9359 62 -54.3409 63 -54.5164 64 -55.3603 65 -54.6274 66 -54.4690 67 -57.1712 68 -55.3504 69 -55.3544 70 -57.2392 71 -55.1954 72 -55.2962 73 -55.3411 74 -55.2724 75 -57.2799 76 -57.1343 77 -55.2656 78 -54.1307 79 -54.1833 80 -55.7105 81 -54.0957 82 -54.1469 83 -56.4147 84 -54.9816 85 -54.9796 86 -55.9987 87 -55.1451 88 -54.5813 89 -57.8318 90 -55.5629 91 -55.5677 92 -57.6746 93 -55.3732 94 -55.4027 95 -55.3840 96 -55.3650 97 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-37.9925 175 -37.8223 176 -38.1416 177 -38.2296 178 -37.2301 179 -37.6425 180 -37.3345 181 -37.1584 182 -37.8264 183 -38.0759 184 -38.1518 185 -37.7061 186 -38.2924 187 -38.3300 188 -37.6635 189 -37.7052 190 -37.5605 191 -37.7766 192 -36.8421 193 -37.0052 194 -37.2963 195 -37.5406 196 -39.8147 197 -36.7749 E-fermi : -0.3473 XC(G=0): -7.3940 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9501 2.00000 2 -22.6423 2.00000 3 -22.6241 2.00000 4 -22.5868 2.00000 5 -22.5818 2.00000 6 -22.5384 2.00000 7 -22.5242 2.00000 8 -22.4963 2.00000 9 -22.4241 2.00000 10 -22.4006 2.00000 11 -22.3524 2.00000 12 -22.3495 2.00000 13 -22.3078 2.00000 14 -22.2429 2.00000 15 -22.1829 2.00000 16 -22.0602 2.00000 17 -22.0504 2.00000 18 -21.9355 2.00000 19 -21.8876 2.00000 20 -21.8462 2.00000 21 -21.8352 2.00000 22 -21.8045 2.00000 23 -21.7515 2.00000 24 -21.6964 2.00000 25 -21.4705 2.00000 26 -20.2364 2.00000 27 -19.9122 2.00000 28 -19.8459 2.00000 29 -19.8393 2.00000 30 -19.7341 2.00000 31 -19.6963 2.00000 32 -19.6856 2.00000 33 -19.6558 2.00000 34 -19.6136 2.00000 35 -19.3387 2.00000 36 -18.1276 2.00000 37 -18.0607 2.00000 38 -17.9325 2.00000 39 -17.8956 2.00000 40 -17.7044 2.00000 41 -17.2428 2.00000 42 -17.0881 2.00000 43 -17.0710 2.00000 44 -16.9337 2.00000 45 -16.8572 2.00000 46 -16.8002 2.00000 47 -16.7213 2.00000 48 -16.6439 2.00000 49 -16.5463 2.00000 50 -16.3596 2.00000 51 -15.9803 2.00000 52 -15.9098 2.00000 53 -15.8171 2.00000 54 -15.7085 2.00000 55 -15.5762 2.00000 56 -15.3211 2.00000 57 -15.2398 2.00000 58 -15.2098 2.00000 59 -15.0331 2.00000 60 -14.9612 2.00000 61 -14.9454 2.00000 62 -14.7376 2.00000 63 -14.7071 2.00000 64 -14.6759 2.00000 65 -14.3780 2.00000 66 -14.2960 2.00000 67 -14.2469 2.00000 68 -14.1759 2.00000 69 -14.1510 2.00000 70 -14.1304 2.00000 71 -14.0412 2.00000 72 -13.9879 2.00000 73 -13.9429 2.00000 74 -13.9277 2.00000 75 -13.8807 2.00000 76 -13.8218 2.00000 77 -13.6649 2.00000 78 -13.6001 2.00000 79 -13.4440 2.00000 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2.00000 129 -9.2785 2.00000 130 -9.1697 2.00000 131 -9.1303 2.00000 132 -9.0705 2.00000 133 -9.0503 2.00000 134 -8.9984 2.00000 135 -8.9056 2.00000 136 -8.8149 2.00000 137 -8.7714 2.00000 138 -8.7546 2.00000 139 -8.7383 2.00000 140 -8.6627 2.00000 141 -8.6512 2.00000 142 -8.4209 2.00000 143 -8.3561 2.00000 144 -8.3024 2.00000 145 -8.2380 2.00000 146 -8.1002 2.00000 147 -8.0630 2.00000 148 -8.0363 2.00000 149 -7.9736 2.00000 150 -7.8625 2.00000 151 -7.8205 2.00000 152 -7.8036 2.00000 153 -7.7527 2.00000 154 -7.7390 2.00000 155 -7.6679 2.00000 156 -7.6260 2.00000 157 -7.5824 2.00000 158 -7.5294 2.00000 159 -7.4874 2.00000 160 -7.3795 2.00000 161 -7.3473 2.00000 162 -7.3015 2.00000 163 -7.2561 2.00000 164 -7.1703 2.00000 165 -7.1508 2.00000 166 -7.1129 2.00000 167 -7.0981 2.00000 168 -7.0776 2.00000 169 -7.0742 2.00000 170 -7.0603 2.00000 171 -7.0075 2.00000 172 -6.9851 2.00000 173 -6.9722 2.00000 174 -6.9595 2.00000 175 -6.9204 2.00000 176 -6.8881 2.00000 177 -6.8656 2.00000 178 -6.8429 2.00000 179 -6.8081 2.00000 180 -6.7749 2.00000 181 -6.7660 2.00000 182 -6.7507 2.00000 183 -6.7004 2.00000 184 -6.6908 2.00000 185 -6.6419 2.00000 186 -6.6390 2.00000 187 -6.6159 2.00000 188 -6.5927 2.00000 189 -6.5414 2.00000 190 -6.5264 2.00000 191 -6.4730 2.00000 192 -6.4330 2.00000 193 -6.4128 2.00000 194 -6.3926 2.00000 195 -6.3519 2.00000 196 -6.3346 2.00000 197 -6.3289 2.00000 198 -6.3105 2.00000 199 -6.2905 2.00000 200 -6.2453 2.00000 201 -6.2259 2.00000 202 -6.1812 2.00000 203 -6.1481 2.00000 204 -6.1326 2.00000 205 -6.1021 2.00000 206 -6.0762 2.00000 207 -6.0626 2.00000 208 -6.0528 2.00000 209 -6.0038 2.00000 210 -5.9819 2.00000 211 -5.9593 2.00000 212 -5.9490 2.00000 213 -5.9032 2.00000 214 -5.8968 2.00000 215 -5.8678 2.00000 216 -5.8603 2.00000 217 -5.8442 2.00000 218 -5.8187 2.00000 219 -5.8058 2.00000 220 -5.7785 2.00000 221 -5.7511 2.00000 222 -5.7242 2.00000 223 -5.7059 2.00000 224 -5.6641 2.00000 225 -5.6418 2.00000 226 -5.6333 2.00000 227 -5.5903 2.00000 228 -5.5709 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0.021597 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4455985166 eV energy without entropy= -1428.4944066220 energy(sigma->0) = -1428.46186789 d Force =-0.2714036E-04[-0.102E-03, 0.474E-04] d Energy =-0.3415644E-04 0.702E-05 d Force = 0.1278005E+01[ 0.128E+01, 0.128E+01] d Ewald = 0.1278006E+01-0.684E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.1794673E-04 (-0.2661076E-02) number of electron 692.0000074 magnetization augmentation part 29.5160333 magnetization free energy = -0.142844558823E+04 energy without entropy= -0.142849436185E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 2) --------------------------------------- eigenvalue-minimisations : 988 total energy-change (2. order) :-0.5524644E-04 (-0.6575807E-04) number of electron 692.0000074 magnetization augmentation part 29.5161148 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8008 0.8008 free energy = -0.142844564348E+04 energy without entropy= -0.142849444708E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 3) --------------------------------------- eigenvalue-minimisations : 604 total energy-change (2. order) : 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0.003 -0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 904.81754 904.81754 904.81754 Ewald -3892.59656 35.75855 -3004.29948 -185.28423 2237.01135 1112.41583 Hartree 5950.91624 9603.42798 6485.91394 -315.64924 1138.87739 207.87451 E(xc) -2773.03190 -2774.70270 -2772.44794 1.03905 5.75413 4.85506 Local -10699.97479-18369.14349-12177.21681 528.70730 -3305.49786 -1241.10418 n-local -1260.00268 -1259.18950 -1258.42196 -8.14598 -0.03839 -5.07000 augment 137.03244 139.31813 140.78403 -0.38816 2.32048 0.23188 Kinetic 11614.27830 11705.81486 11663.88500 -18.99699 -79.73119 -75.16001 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.5614037 -13.8986356 -16.9856789 1.2817508 -1.3040974 4.0431033 in kB -12.2271160 -9.1555700 -11.1891250 0.8443389 -0.8590595 2.6633489 external PRESSURE = -10.8572703 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.403385510 13.470739210 13.470739210 0.074608016 0.074234976 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.490E+02 -.136E+02 -.768E+02 0.526E+02 0.147E+02 0.791E+02 -.355E+01 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10.02197 -0.000558 0.004609 0.000461 1.68265 10.94465 9.74742 0.008445 0.006991 0.006365 1.01867 12.11670 10.09810 0.000031 0.005766 -0.002000 1.72707 13.19404 10.63755 0.003932 0.000645 0.002379 3.05548 12.99339 11.02748 -0.005313 -0.008281 -0.006754 3.70741 11.79294 10.74618 0.004981 -0.001767 0.001573 1.49245 3.64885 10.05395 -0.012759 -0.000378 -0.037880 0.09356 3.06966 10.20748 -0.002600 0.007413 -0.002607 12.50085 3.59395 9.21981 0.017933 -0.002693 -0.003881 12.89883 4.30152 8.13751 -0.000228 0.002237 -0.003449 0.90421 4.52723 7.85880 -0.003038 -0.007950 0.015861 1.85957 4.18849 8.75428 0.001577 0.006347 -0.021526 11.01299 5.86539 7.92531 0.013397 -0.012426 -0.003937 10.81667 6.99604 7.01426 0.003392 -0.013911 -0.003201 11.46058 6.70883 5.80157 0.002240 -0.003398 -0.003126 12.23976 5.45938 5.98641 -0.009934 -0.005450 0.010327 11.33952 7.53506 4.68737 -0.004406 -0.002066 0.000262 10.58688 8.68424 4.90419 -0.007581 0.001697 0.003837 10.06722 9.01837 6.15670 -0.009512 -0.000932 0.001193 10.13977 8.18137 7.25749 -0.003014 0.005736 -0.005729 9.29240 10.26669 6.03276 -0.006055 0.008469 0.001526 10.05337 9.66723 3.92596 0.001688 -0.000086 -0.010931 8.57255 11.69677 4.14967 -0.002554 0.004338 0.002630 7.77985 11.58634 3.00308 0.009471 -0.000322 0.010842 6.99013 12.66002 2.59190 -0.001674 -0.001873 -0.003390 6.99634 0.37560 3.33979 0.001822 0.003663 0.005937 7.83339 0.49882 4.45406 -0.000748 0.000286 -0.000404 8.62251 12.90654 4.85426 0.001772 -0.001300 0.000498 5.55298 1.73471 1.94286 -0.002644 0.004318 -0.001058 4.36629 2.46545 2.04733 0.003332 0.000274 -0.007807 3.72615 2.87570 0.88073 -0.006714 0.005057 0.007538 4.24988 2.55103 13.09650 0.002272 -0.003735 0.003051 5.43244 1.81613 13.01664 0.000720 -0.000011 0.001917 6.10380 1.41483 0.69987 -0.001994 0.001206 -0.001198 11.99029 6.87901 10.94989 0.001542 0.000504 -0.001704 3.38816 8.48982 1.83984 -0.006281 0.002656 -0.000053 6.16249 2.14889 8.83186 -0.000733 0.013703 0.006758 8.35418 7.44516 12.36648 0.002714 0.005219 -0.002755 13.32794 13.01659 4.39403 0.006256 0.006638 0.016997 12.21636 1.05464 10.89916 -0.005347 -0.005014 -0.001914 6.67682 5.63190 4.89033 -0.005995 -0.004756 0.006052 3.74844 9.66265 9.48806 0.007574 -0.009002 -0.009247 11.97840 5.02633 7.33079 -0.002240 0.008592 -0.005308 9.26379 10.57784 4.67014 0.005004 -0.005181 -0.011305 3.76115 11.09633 6.72230 0.004133 0.007110 0.002839 12.10541 4.86344 12.10772 0.002759 -0.002373 0.011224 12.45929 8.97962 10.06962 0.008035 -0.008234 0.011652 3.08399 6.24290 2.45075 -0.004472 0.001218 -0.003219 3.31605 10.48908 0.60759 -0.002625 -0.011431 -0.008104 12.20239 11.48288 12.63782 0.000310 -0.006051 0.002518 7.72114 1.04454 10.19942 0.000979 -0.006796 0.011711 4.78193 3.82394 7.96176 0.001788 0.006540 -0.000621 9.71085 5.75072 13.29204 0.011319 -0.003891 0.013513 6.44294 8.41903 11.39057 -0.005827 0.022955 -0.001260 10.88722 2.76321 2.61564 -0.006171 0.005184 -0.006740 11.89448 11.28073 5.04907 -0.002054 -0.005745 -0.003223 1.50765 1.27564 4.57859 0.014346 0.010014 -0.007029 10.28529 13.31025 10.31026 0.019858 0.014025 -0.009324 2.25501 3.72601 11.02308 0.024845 0.005149 0.029795 1.23386 1.01565 10.83511 -0.000203 -0.005474 -0.001150 4.66679 4.43117 5.11967 0.011308 0.011473 -0.002485 8.13844 7.44315 4.85714 -0.018012 -0.006094 0.013064 2.00645 8.09822 9.16446 0.000497 -0.006134 -0.001622 5.91754 10.59714 9.38259 -0.008594 -0.002125 0.001016 6.17288 1.44995 3.14616 0.000992 0.003125 0.000979 10.45520 5.65687 9.00136 -0.000825 0.007104 0.008086 12.98842 4.89356 5.20944 0.003946 -0.001427 -0.013655 8.73961 10.88633 6.93859 0.004525 -0.003045 0.002830 10.19470 9.68540 2.71805 -0.003628 0.005137 0.012691 1.34466 9.91019 11.91865 0.001651 -0.000117 -0.001476 1.03634 5.26459 0.47002 -0.000621 -0.002719 0.002802 5.21191 10.36698 2.41738 -0.004978 -0.004993 0.003622 5.36203 11.63034 4.55042 0.002428 -0.002721 -0.000513 2.19518 9.21156 6.19166 -0.001390 0.003024 0.000105 2.05669 7.93586 4.06087 0.000431 0.007627 0.001094 6.47513 11.56693 6.70393 -0.002759 -0.000755 0.002776 7.49528 0.08934 7.71268 -0.000589 -0.000291 0.000902 3.58366 1.72621 8.49956 0.007351 -0.000273 0.000625 2.55771 13.14684 7.49927 -0.003149 0.000860 0.002265 5.34010 6.19273 9.67850 0.004850 0.000875 -0.003997 8.89598 3.30150 11.87059 -0.005117 0.004716 0.006337 10.24123 7.70235 0.78254 -0.005108 0.005789 -0.003957 11.98297 9.44167 0.84735 0.001076 -0.000811 0.003732 10.09754 11.48060 11.03133 0.006326 0.000993 -0.006501 8.36133 9.73195 10.92964 0.003621 0.003567 -0.005042 1.26131 11.84933 0.10711 0.000582 -0.002085 -0.008634 1.81889 12.53552 2.42970 0.002241 0.000864 -0.004859 11.01596 13.06773 3.24834 0.008509 0.000807 -0.005046 10.45977 12.28179 0.97368 0.002325 0.000579 -0.005761 1.47534 1.84116 7.60498 0.005175 0.003858 -0.002428 10.86250 12.21876 7.70630 0.011681 0.017575 -0.001861 9.74374 1.11115 11.94255 0.007154 0.000211 0.002685 9.10756 1.88864 0.71765 -0.001004 -0.003764 0.003855 13.23597 2.67576 1.63691 -0.000649 -0.001198 0.007814 0.49435 1.85266 12.87532 -0.002254 -0.001923 0.003545 8.92847 4.06526 1.18110 -0.003240 0.002987 0.006000 7.01469 5.24883 2.22645 -0.003477 -0.002867 -0.001661 8.45190 4.14112 6.12529 -0.000894 -0.002209 -0.008486 10.35241 2.90075 5.06977 -0.002540 0.005107 -0.000673 7.23632 9.10163 7.21472 0.000026 -0.002355 -0.007667 3.11414 6.15722 7.17237 -0.001259 0.001517 -0.000956 1.10474 10.14607 9.28955 0.001961 -0.003419 0.001248 13.35325 12.14465 9.93658 -0.004054 -0.000010 -0.001857 3.58804 0.32363 11.54098 -0.006283 0.000858 0.000289 4.74677 11.66854 11.03845 -0.010762 0.002393 0.001281 13.16628 3.36812 11.21774 -0.000510 -0.004942 -0.002066 11.44502 3.42527 9.42337 -0.021816 0.000888 0.005824 1.17731 5.00210 6.91608 -0.003758 -0.005497 -0.002829 2.91156 4.40636 8.57523 -0.001273 -0.005890 -0.002006 11.76843 7.28267 3.71728 0.003945 -0.001867 -0.004321 9.68870 8.42717 8.21899 -0.001125 0.001854 0.005477 7.75654 10.64783 2.44958 -0.001358 0.005743 0.003835 6.33631 12.54788 1.72843 -0.002064 0.000093 0.001484 7.82065 1.43515 5.00806 0.000171 0.000027 -0.001051 9.25181 12.99708 5.73739 -0.002720 0.003123 -0.002621 3.97867 2.71552 3.03600 0.005116 0.005382 0.000850 2.80902 3.46228 0.95643 0.004541 -0.002451 0.001959 5.85080 1.53664 12.04938 -0.006996 -0.003130 0.006262 7.03896 0.86215 0.62347 0.003501 -0.001083 0.000522 11.20854 6.62542 10.33698 0.003809 -0.001255 0.006313 3.73145 2.87496 12.19655 -0.004996 0.000064 -0.001298 ----------------------------------------------------------------------------------- total drift: 0.001216 -0.060316 0.019825 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4456388832 eV energy without entropy= -1428.4944241714 energy(sigma->0) = -1428.46190065 d Force = 0.3886579E-04[ 0.838E-05, 0.694E-04] d Energy = 0.4036653E-04-0.150E-05 d Force =-0.8716604E+00[-0.872E+00,-0.872E+00] d Ewald =-0.8716608E+00 0.412E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.7903548E-04 (-0.5916264E-02) number of electron 692.0000074 magnetization augmentation part 29.5158905 magnetization free energy = -0.142844572251E+04 energy without entropy= -0.142849452490E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 2) --------------------------------------- eigenvalue-minimisations : 972 total energy-change (2. order) :-0.1147501E-03 (-0.1367462E-03) number of electron 692.0000074 magnetization augmentation part 29.5158642 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8583 0.8583 free energy = -0.142844583726E+04 energy without entropy= -0.142849460168E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 3) --------------------------------------- eigenvalue-minimisations : 788 total energy-change (2. order) : 0.7801042E-05 (-0.2566358E-05) number of electron 692.0000074 magnetization augmentation part 29.5158642 magnetization free energy = -0.142844582946E+04 energy without entropy= -0.142849461912E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1075 2 -55.1926 3 -55.2120 4 -57.1276 5 -55.0514 6 -55.2584 7 -55.2737 8 -55.1590 9 -57.1963 10 -57.2193 11 -55.3100 12 -54.3907 13 -54.2723 14 -55.8226 15 -54.3273 16 -54.4434 17 -55.6363 18 -54.2159 19 -54.3165 20 -55.3596 21 -54.3737 22 -54.2074 23 -57.3802 24 -55.4904 25 -55.4865 26 -57.4219 27 -55.3890 28 -55.4955 29 -55.4618 30 -55.3089 31 -57.3589 32 -57.4082 33 -55.2782 34 -54.0804 35 -54.0319 36 -55.3901 37 -53.8375 38 -54.1010 39 -55.5353 40 -54.1014 41 -54.2677 42 -55.2149 43 -54.2293 44 -54.0891 45 -57.2679 46 -55.2941 47 -55.3723 48 -57.2575 49 -55.2392 50 -55.4439 51 -55.2166 52 -55.1618 53 -56.9051 54 -57.4537 55 -55.3332 56 -54.1685 57 -54.2545 58 -55.6593 59 -54.1398 60 -54.2334 61 -55.9360 62 -54.3408 63 -54.5163 64 -55.3601 65 -54.6272 66 -54.4690 67 -57.1714 68 -55.3500 69 -55.3537 70 -57.2394 71 -55.1950 72 -55.2959 73 -55.3406 74 -55.2721 75 -57.2800 76 -57.1342 77 -55.2654 78 -54.1306 79 -54.1833 80 -55.7104 81 -54.0956 82 -54.1468 83 -56.4139 84 -54.9825 85 -54.9804 86 -55.9993 87 -55.1456 88 -54.5821 89 -57.8319 90 -55.5626 91 -55.5675 92 -57.6747 93 -55.3731 94 -55.4025 95 -55.3837 96 -55.3649 97 -57.3103 98 -57.2543 99 -55.4076 100 -54.5043 101 -54.3905 102 -55.8221 103 -54.2735 104 -54.4807 105 -55.4204 106 -53.7490 107 -53.8123 108 -53.6082 109 -53.9393 110 -54.0069 111 -70.2321 112 -70.5737 113 -70.8646 114 -70.8266 115 -70.6459 116 -70.5280 117 -70.5498 118 -70.6538 119 -71.1414 120 -70.7608 121 -77.2212 122 -75.8027 123 -75.7717 124 -75.8977 125 -75.9579 126 -76.8199 127 -76.0542 128 -76.1459 129 -76.1042 130 -76.1156 131 -77.2596 132 -76.0496 133 -75.8952 134 -75.4897 135 -75.7225 136 -77.1574 137 -75.8013 138 -75.9746 139 -75.9683 140 -75.8420 141 -77.0920 142 -76.6578 143 -76.4010 144 -76.0266 145 -75.9459 146 -37.9105 147 -38.0664 148 -37.5754 149 -37.5874 150 -37.7102 151 -37.7197 152 -37.4379 153 -37.4694 154 -37.7166 155 -37.6136 156 -38.3670 157 -38.1708 158 -37.2391 159 -37.3703 160 -36.9149 161 -37.2401 162 -37.2932 163 -37.3821 164 -37.5356 165 -37.4003 166 -38.2486 167 -38.0722 168 -37.2075 169 -37.6807 170 -37.3729 171 -37.3952 172 -37.5759 173 -37.6791 174 -37.9928 175 -37.8233 176 -38.1419 177 -38.2301 178 -37.2288 179 -37.6424 180 -37.3336 181 -37.1594 182 -37.8268 183 -38.0737 184 -38.1505 185 -37.7069 186 -38.2918 187 -38.3293 188 -37.6633 189 -37.7055 190 -37.5606 191 -37.7771 192 -36.8413 193 -37.0063 194 -37.2965 195 -37.5401 196 -39.8149 197 -36.7744 E-fermi : -0.3473 XC(G=0): -7.3940 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9494 2.00000 2 -22.6422 2.00000 3 -22.6240 2.00000 4 -22.5865 2.00000 5 -22.5823 2.00000 6 -22.5360 2.00000 7 -22.5237 2.00000 8 -22.4968 2.00000 9 -22.4224 2.00000 10 -22.4000 2.00000 11 -22.3544 2.00000 12 -22.3516 2.00000 13 -22.3086 2.00000 14 -22.2432 2.00000 15 -22.1830 2.00000 16 -22.0596 2.00000 17 -22.0469 2.00000 18 -21.9371 2.00000 19 -21.8854 2.00000 20 -21.8477 2.00000 21 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0.010746 12.45941 8.97943 10.06982 0.006614 -0.003184 0.007218 3.08371 6.24279 2.45079 -0.003939 0.001123 -0.001575 3.31618 10.48872 0.60705 0.000460 -0.007457 -0.007124 12.20273 11.48288 12.63782 -0.000170 -0.005425 0.000994 7.72071 1.04434 10.20017 -0.001210 -0.003976 0.011918 4.78265 3.82408 7.96143 0.001552 0.007210 -0.001415 9.71045 5.75098 13.29251 0.010250 -0.005005 0.012897 6.44312 8.41944 11.39053 -0.001904 0.013992 -0.001368 10.88737 2.76336 2.61555 -0.008220 0.004902 -0.006951 11.89485 11.28067 5.04898 -0.001030 -0.004073 -0.002689 1.50808 1.27555 4.57866 0.010240 0.006494 -0.004015 10.28520 13.31057 10.30996 0.014501 0.012663 -0.006866 2.25509 3.72620 11.02286 0.019722 0.004581 0.019765 1.23398 1.01555 10.83510 -0.004533 -0.001271 -0.002001 4.66638 4.43120 5.11915 0.007503 0.010088 -0.002920 8.13777 7.44302 4.85685 -0.003321 0.003818 0.006650 2.00649 8.09790 9.16472 0.002379 -0.004686 -0.001357 5.91720 10.59715 9.38271 -0.004999 -0.000115 0.000829 6.17298 1.45030 3.14612 0.001749 0.002339 0.002713 10.45506 5.65633 9.00119 -0.000894 0.008857 0.007120 12.98797 4.89323 5.20922 0.003632 -0.001558 -0.013470 8.74000 10.88630 6.93876 0.003941 -0.001498 0.002865 10.19482 9.68556 2.71812 -0.003097 0.005193 0.008108 1.34465 9.90999 11.91850 0.001839 -0.002920 -0.000324 1.03627 5.26435 0.47018 -0.000501 -0.000801 0.002250 5.21219 10.36697 2.41770 -0.006433 -0.006134 0.003423 5.36207 11.63041 4.55078 0.001027 -0.005571 -0.001868 2.19479 9.21182 6.19166 -0.000358 0.002911 -0.000892 2.05663 7.93611 4.06075 -0.002025 0.005830 0.001518 6.47517 11.56677 6.70405 -0.004540 0.002309 0.004581 7.49550 0.08932 7.71285 -0.002017 -0.000580 0.001266 3.58404 1.72635 8.49976 0.006556 -0.001469 0.000454 2.55770 13.14689 7.49950 -0.002544 0.000795 0.002744 5.34034 6.19283 9.67819 0.005168 0.000631 -0.004385 8.89571 3.30158 11.87110 -0.003055 0.003641 0.008151 10.24133 7.70286 0.78273 -0.006110 0.004711 -0.004175 11.98304 9.44185 0.84730 0.000542 -0.000471 0.002953 10.09781 11.48038 11.03067 0.007282 0.000694 -0.005834 8.36170 9.73192 10.92926 0.002835 0.003526 -0.005700 1.26183 11.84937 0.10700 0.000001 -0.002176 -0.009023 1.81924 12.53558 2.42987 0.002417 0.000554 -0.006593 11.01630 13.06778 3.24828 0.009886 0.000404 -0.006765 10.46006 12.28193 0.97330 0.003287 0.000945 -0.004791 1.47542 1.84134 7.60496 0.004797 0.002803 -0.002889 10.86241 12.21902 7.70606 0.009974 0.016614 -0.001329 9.74360 1.11094 11.94262 0.006813 0.000124 0.002981 9.10756 1.88837 0.71802 -0.002347 -0.004040 0.003214 13.23630 2.67542 1.63688 -0.003394 -0.001810 0.006674 0.49427 1.85234 12.87493 -0.002367 -0.001318 0.005451 8.92842 4.06533 1.18096 -0.003209 0.002787 0.008218 7.01472 5.24861 2.22602 -0.003278 -0.003488 0.000995 8.45183 4.14105 6.12504 -0.001782 -0.001964 -0.004824 10.35232 2.90100 5.06995 -0.001556 0.004498 -0.000904 7.23617 9.10152 7.21452 0.000768 -0.001737 -0.008018 3.11383 6.15728 7.17221 -0.002612 0.001358 -0.000562 1.10452 10.14592 9.28978 0.004774 0.000089 0.002407 13.35315 12.14499 9.93658 -0.002678 -0.001040 -0.001782 3.58828 0.32354 11.54103 -0.008170 0.000537 -0.000305 4.74666 11.66822 11.03874 -0.009711 0.003591 0.001943 13.16647 3.36812 11.21785 0.000507 -0.004674 -0.003169 11.44502 3.42529 9.42359 -0.021929 0.001391 0.005346 1.17718 5.00164 6.91569 -0.003695 -0.005675 -0.003054 2.91166 4.40618 8.57473 -0.002758 -0.005657 -0.002171 11.76847 7.28257 3.71720 0.003195 -0.001286 -0.002821 9.68890 8.42698 8.21919 -0.000912 0.002380 0.003472 7.75620 10.64804 2.44966 -0.000150 0.005803 0.005108 6.33622 12.54815 1.72858 -0.002072 -0.000692 0.001418 7.82097 1.43524 5.00823 -0.000635 0.000569 -0.001136 9.25172 12.99730 5.73753 -0.001627 0.002908 -0.001802 3.97870 2.71611 3.03588 0.005802 0.005113 0.001194 2.80892 3.46256 0.95641 0.004055 -0.001989 0.002097 5.85041 1.53638 12.04945 -0.006925 -0.003205 0.005411 7.03886 0.86229 0.62350 0.002651 -0.000677 -0.000046 11.20840 6.62521 10.33721 0.004857 -0.001129 0.006555 3.73125 2.87472 12.19666 -0.006898 0.001049 -0.004210 ----------------------------------------------------------------------------------- total drift: -0.008448 -0.058837 0.021486 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4458294626 eV energy without entropy= -1428.4946191174 energy(sigma->0) = -1428.46209268 d Force = 0.1920965E-03[ 0.161E-03, 0.223E-03] d Energy = 0.1905795E-03 0.152E-05 d Force = 0.1109056E+01[ 0.111E+01, 0.111E+01] d Ewald = 0.1109057E+01-0.460E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000191 1 .order -0.000192 -0.000223 -0.000161 (g-gl).g = 0.155E-02 g.g = 0.133E-02 gl.gl = 0.114E-02 g(Force) = 0.133E-02 g(Stress)= 0.000E+00 ortho =-0.507E-04 gamma = 1.36106 trial = 0.17637 opt step = 0.63873 (harmonic = 0.63873) maximal distance =0.00269364 next E = -1428.446042 (d E = -0.00040) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.5070000E-03 (-0.4005911E-01) number of electron 692.0000075 magnetization augmentation part 29.5154058 magnetization free energy = -0.142844533026E+04 energy without entropy= -0.142849410623E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 2) --------------------------------------- eigenvalue-minimisations : 996 total energy-change (2. order) :-0.7166544E-03 (-0.8775884E-03) number of electron 692.0000075 magnetization augmentation part 29.5153636 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9259 0.9259 free energy = -0.142844604692E+04 energy without entropy= -0.142849479488E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 3) --------------------------------------- eigenvalue-minimisations : 1076 total energy-change (2. order) : 0.4581927E-04 (-0.1905954E-04) number of electron 692.0000075 magnetization augmentation part 29.5154543 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4809 0.9847 1.9771 free energy = -0.142844600110E+04 energy without entropy= -0.142849478016E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 4) --------------------------------------- eigenvalue-minimisations : 980 total energy-change (2. order) :-0.3322624E-05 (-0.1104883E-04) number of electron 692.0000075 magnetization augmentation part 29.5154249 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3758 2.2541 0.9366 0.9366 free energy = -0.142844600442E+04 energy without entropy= -0.142849475302E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 5) --------------------------------------- eigenvalue-minimisations : 700 total energy-change (2. order) :-0.4643807E-06 (-0.2101569E-05) number of electron 692.0000075 magnetization augmentation part 29.5154249 magnetization free energy = -0.142844600489E+04 energy without entropy= -0.142849479432E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1071 2 -55.1920 3 -55.2114 4 -57.1279 5 -55.0513 6 -55.2578 7 -55.2728 8 -55.1580 9 -57.1958 10 -57.2199 11 -55.3114 12 -54.3921 13 -54.2737 14 -55.8237 15 -54.3284 16 -54.4438 17 -55.6375 18 -54.2171 19 -54.3175 20 -55.3603 21 -54.3745 22 -54.2084 23 -57.3809 24 -55.4909 25 -55.4868 26 -57.4223 27 -55.3897 28 -55.4967 29 -55.4626 30 -55.3092 31 -57.3589 32 -57.4072 33 -55.2788 34 -54.0809 35 -54.0323 36 -55.3910 37 -53.8388 38 -54.1016 39 -55.5366 40 -54.1016 41 -54.2679 42 -55.2153 43 -54.2307 44 -54.0904 45 -57.2685 46 -55.2948 47 -55.3730 48 -57.2568 49 -55.2400 50 -55.4448 51 -55.2168 52 -55.1626 53 -56.9070 54 -57.4544 55 -55.3347 56 -54.1700 57 -54.2554 58 -55.6605 59 -54.1412 60 -54.2340 61 -55.9357 62 -54.3406 63 -54.5156 64 -55.3600 65 -54.6267 66 -54.4692 67 -57.1697 68 -55.3491 69 -55.3530 70 -57.2385 71 -55.1954 72 -55.2956 73 -55.3397 74 -55.2707 75 -57.2790 76 -57.1330 77 -55.2650 78 -54.1312 79 -54.1830 80 -55.7098 81 -54.0947 82 -54.1462 83 -56.4144 84 -54.9837 85 -54.9804 86 -55.9999 87 -55.1453 88 -54.5830 89 -57.8319 90 -55.5635 91 -55.5680 92 -57.6748 93 -55.3738 94 -55.4029 95 -55.3842 96 -55.3658 97 -57.3104 98 -57.2549 99 -55.4087 100 -54.5056 101 -54.3914 102 -55.8227 103 -54.2736 104 -54.4808 105 -55.4201 106 -53.7479 107 -53.8111 108 -53.6068 109 -53.9381 110 -54.0066 111 -70.2316 112 -70.5742 113 -70.8655 114 -70.8257 115 -70.6460 116 -70.5307 117 -70.5462 118 -70.6535 119 -71.1418 120 -70.7618 121 -77.2224 122 -75.8024 123 -75.7731 124 -75.8974 125 -75.9591 126 -76.8205 127 -76.0547 128 -76.1456 129 -76.1042 130 -76.1129 131 -77.2585 132 -76.0495 133 -75.8940 134 -75.4932 135 -75.7207 136 -77.1568 137 -75.8008 138 -75.9762 139 -75.9671 140 -75.8406 141 -77.0913 142 -76.6572 143 -76.4009 144 -76.0266 145 -75.9470 146 -37.9087 147 -38.0644 148 -37.5751 149 -37.5859 150 -37.7097 151 -37.7218 152 -37.4357 153 -37.4687 154 -37.7159 155 -37.6141 156 -38.3677 157 -38.1733 158 -37.2398 159 -37.3698 160 -36.9155 161 -37.2411 162 -37.2929 163 -37.3811 164 -37.5345 165 -37.4012 166 -38.2494 167 -38.0737 168 -37.2072 169 -37.6827 170 -37.3721 171 -37.3945 172 -37.5740 173 -37.6765 174 -37.9942 175 -37.8244 176 -38.1435 177 -38.2304 178 -37.2251 179 -37.6426 180 -37.3323 181 -37.1588 182 -37.8260 183 -38.0740 184 -38.1507 185 -37.7077 186 -38.2907 187 -38.3289 188 -37.6628 189 -37.7058 190 -37.5602 191 -37.7773 192 -36.8393 193 -37.0067 194 -37.2966 195 -37.5392 196 -39.8145 197 -36.7752 E-fermi : -0.3469 XC(G=0): -7.3941 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9494 2.00000 2 -22.6423 2.00000 3 -22.6254 2.00000 4 -22.5862 2.00000 5 -22.5796 2.00000 6 -22.5341 2.00000 7 -22.5222 2.00000 8 -22.4973 2.00000 9 -22.4223 2.00000 10 -22.3995 2.00000 11 -22.3569 2.00000 12 -22.3528 2.00000 13 -22.3084 2.00000 14 -22.2458 2.00000 15 -22.1826 2.00000 16 -22.0590 2.00000 17 -22.0441 2.00000 18 -21.9383 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Ewald -3897.52822 32.71766 -3000.34471 -183.14889 2236.55276 1114.37282 Hartree 5947.60972 9600.87487 6487.76592 -315.11183 1138.96481 209.30257 E(xc) -2773.01036 -2774.67583 -2772.40764 1.04675 5.75131 4.85656 Local -10691.95741-18363.63456-12182.80071 526.27188 -3305.18384 -1244.36625 n-local -1259.91885 -1259.15242 -1258.41281 -8.17448 -0.02806 -5.04130 augment 137.04040 139.32071 140.78535 -0.38880 2.31996 0.22811 Kinetic 11614.18581 11705.64461 11663.53951 -19.15082 -79.71196 -75.30088 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.7613724 -14.0874156 -17.0575471 1.3438034 -1.3350166 4.0516294 in kB -12.3588432 -9.2799267 -11.2364674 0.8852154 -0.8794272 2.6689654 external PRESSURE = -10.9584124 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 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-------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1109976E-03 (-0.8929420E-02) number of electron 692.0000075 magnetization augmentation part 29.5153060 magnetization free energy = -0.142844611542E+04 energy without entropy= -0.142849486367E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 2) --------------------------------------- eigenvalue-minimisations : 964 total energy-change (2. order) :-0.1686728E-03 (-0.2021417E-03) number of electron 692.0000075 magnetization augmentation part 29.5153481 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9037 0.9037 free energy = -0.142844628409E+04 energy without entropy= -0.142849505685E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 3) --------------------------------------- eigenvalue-minimisations : 932 total energy-change (2. order) : 0.1009316E-04 (-0.4114608E-05) number of electron 692.0000075 magnetization augmentation part 29.5153335 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4786 0.9717 1.9856 free energy = -0.142844627400E+04 energy without entropy= -0.142849504236E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 4) --------------------------------------- eigenvalue-minimisations : 764 total energy-change (2. order) :-0.7008493E-06 (-0.2733548E-05) number of electron 692.0000075 magnetization augmentation part 29.5153335 magnetization free energy = 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---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 904.81754 904.81754 904.81754 Ewald -3899.28857 31.91405 -2998.92917 -182.66527 2236.46765 1114.54371 Hartree 5946.40440 9600.12925 6488.62741 -314.89172 1139.03441 209.58217 E(xc) -2773.00664 -2774.66984 -2772.39797 1.04840 5.75047 4.85613 Local -10689.06596-18362.06738-12185.03986 525.59237 -3305.18294 -1244.85231 n-local -1259.90092 -1259.14156 -1258.41082 -8.18027 -0.02595 -5.04369 augment 137.04282 139.32022 140.78611 -0.38938 2.32059 0.22813 Kinetic 11614.20360 11705.57879 11663.45766 -19.17807 -79.69457 -75.29318 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.7937247 -14.1189258 -17.0890932 1.3360531 -1.3303440 4.0209655 in kB -12.3801548 -9.3006837 -11.2572480 0.8801100 -0.8763491 2.6487658 external PRESSURE = -10.9793622 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.403385510 13.470739210 13.470739210 0.074608016 0.074234976 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.487E+02 -.136E+02 -.767E+02 0.523E+02 0.147E+02 0.789E+02 -.356E+01 -.115E+01 -.228E+01 0.148E-03 -.189E-02 0.124E-02 -.554E+02 0.700E+02 -.962E+02 0.559E+02 -.706E+02 0.968E+02 -.532E+00 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0.001204 0.001675 -0.005275 11.81642 12.77792 2.56511 0.008228 0.001341 0.005205 11.50013 12.35275 1.29142 0.011783 -0.008795 -0.003568 12.49841 12.31856 5.28846 0.001452 -0.003802 0.003494 12.54505 13.03608 6.56723 -0.006139 0.003418 0.011187 0.19240 0.48882 6.50233 0.018081 0.005205 -0.010593 0.67894 0.53981 5.07981 0.010987 -0.002579 -0.008845 0.61207 1.17968 7.63575 -0.009074 -0.005175 0.000576 13.24766 0.97241 8.78475 0.001491 -0.006341 0.009374 12.08497 0.20657 8.76039 -0.003172 -0.000826 -0.008597 11.72130 12.89288 7.67228 0.006008 -0.005237 -0.006486 11.39171 0.30894 10.05621 0.011212 0.001255 -0.007733 0.04684 1.49605 10.19967 0.013377 0.018223 -0.005558 11.86163 1.47065 12.21511 -0.013767 0.003351 0.010000 10.51268 1.48175 12.61759 0.020706 -0.003495 -0.009783 10.15389 1.92506 0.41839 0.019555 0.005507 0.004751 11.13057 2.38890 1.30161 0.009190 0.004323 0.012455 12.47478 2.35660 0.92337 -0.009363 0.001998 -0.007079 12.84094 1.88915 13.13551 -0.002665 -0.007781 -0.013726 9.74187 3.38232 3.06233 0.003541 0.003624 -0.002143 8.79601 4.02819 2.25874 0.001262 -0.007712 0.003233 7.72933 4.71025 2.84988 0.006374 -0.003802 -0.019131 7.59815 4.75065 4.23592 -0.000754 0.011424 -0.007500 8.54179 4.09122 5.03668 -0.007039 0.005544 -0.007349 9.60292 3.40618 4.45815 -0.009394 0.001573 -0.002069 5.36639 5.37897 5.40320 0.000681 0.003842 -0.009775 5.09680 6.52020 6.35113 0.002371 0.001729 0.001180 6.20686 7.37338 6.33767 0.014092 -0.001756 -0.006411 7.14360 6.88480 5.30402 -0.000596 -0.008075 -0.011229 6.36129 8.45076 7.20666 -0.009288 -0.003128 0.003594 5.29728 8.65680 8.07244 -0.005407 -0.001927 -0.007433 4.14215 7.87363 8.03542 -0.018513 0.001763 0.004332 4.00898 6.77299 7.18637 -0.001561 0.002078 0.002376 3.14489 8.49694 8.95032 -0.007010 -0.008210 0.002340 5.10313 9.75566 9.04812 0.010547 -0.007531 -0.003604 3.04536 10.78622 10.02232 -0.012091 0.004587 -0.001114 1.68249 10.94492 9.74732 -0.001945 -0.005172 0.005551 1.01840 12.11725 10.09782 0.008619 -0.003530 -0.004918 1.72751 13.19424 10.63702 0.000570 -0.004214 0.005283 3.05564 12.99342 11.02753 0.007181 -0.009393 -0.003469 3.70738 11.79274 10.74687 -0.003621 -0.013557 -0.007086 1.49283 3.64910 10.05199 0.009596 0.006596 0.015944 0.09392 3.07001 10.20745 0.001455 0.000309 -0.009492 12.50086 3.59416 9.22011 0.007579 -0.005898 -0.000904 12.89877 4.30101 8.13722 -0.003441 -0.001963 -0.002878 0.90403 4.52613 7.85752 -0.014202 0.004398 -0.001633 1.85984 4.18904 8.75234 0.009834 -0.018700 0.003144 11.01276 5.86389 7.92487 0.001120 -0.000807 0.002792 10.81638 6.99521 7.01402 -0.001232 -0.007256 0.003609 11.46015 6.70842 5.80124 0.003330 -0.007053 -0.001068 12.23895 5.45865 5.98608 -0.002128 -0.011961 -0.007449 11.33933 7.53484 4.68703 -0.003503 -0.005480 -0.002944 10.58655 8.68399 4.90389 -0.001412 -0.007529 0.007447 10.06737 9.01791 6.15668 -0.012087 0.001272 0.001898 10.13985 8.18098 7.25757 0.000307 -0.006645 -0.000562 9.29335 10.26673 6.03309 -0.004445 0.002614 0.000241 10.05362 9.66748 3.92600 0.000308 0.000281 0.002825 8.57280 11.69713 4.15059 -0.004087 0.004347 -0.003096 7.77969 11.58708 3.00426 -0.003622 0.001676 -0.003329 6.98974 12.66085 2.59278 0.006286 0.000413 0.003612 6.99642 0.37685 3.34028 -0.002310 0.001253 0.002492 7.83346 0.49949 4.45463 0.003868 -0.000583 -0.000056 8.62264 12.90709 4.85481 -0.003869 0.002185 0.000516 5.55287 1.73604 1.94282 -0.000038 0.003017 -0.001779 4.36641 2.46722 2.04701 -0.001581 0.001423 0.004620 3.72538 2.87690 0.88076 0.005903 -0.003543 0.003566 4.24879 2.55078 13.09685 -0.002896 -0.000968 0.002150 5.43110 1.81581 13.01681 0.002621 -0.000118 0.003509 6.10315 1.41554 0.69975 0.005318 -0.005507 0.008907 11.99041 6.87786 10.95038 0.003479 -0.005436 0.004136 3.38787 8.48930 1.84025 -0.004343 0.010624 -0.002498 6.16341 2.14917 8.83302 -0.004456 -0.003821 -0.002120 8.35355 7.44627 12.36707 0.005382 -0.004894 -0.004197 13.32936 13.01696 4.39388 -0.002605 -0.001867 -0.000720 12.21661 1.05491 10.89840 -0.024776 -0.008078 0.019430 6.67459 5.63157 4.88939 0.000539 -0.010596 0.007447 3.74822 9.66188 9.48857 -0.011373 0.000485 -0.003188 11.97839 5.02572 7.33042 0.000137 0.004411 -0.004495 9.26452 10.57808 4.67051 -0.003374 0.003888 -0.007146 3.76167 11.09652 6.72315 -0.002818 -0.004435 -0.003628 12.10554 4.86251 12.10954 0.001368 0.002718 0.007729 12.45993 8.97876 10.07060 0.003149 0.000541 0.002677 3.08264 6.24232 2.45096 0.001725 -0.004835 0.008370 3.31672 10.48732 0.60495 0.006193 0.003408 0.000073 12.20403 11.48288 12.63775 0.002520 0.000287 -0.011708 7.71903 1.04356 10.20311 -0.001198 0.003327 0.007187 4.78543 3.82467 7.96025 -0.004731 0.005817 -0.000148 9.70901 5.75193 13.29441 0.000852 -0.002852 -0.000188 6.44384 8.42101 11.39033 0.002436 -0.005544 -0.002101 10.88782 2.76394 2.61510 -0.011806 0.003592 -0.004988 11.89627 11.28047 5.04862 -0.000028 0.003937 -0.001632 1.50975 1.27525 4.57893 0.000673 0.003568 -0.000024 10.28489 13.31189 10.30884 0.000431 0.005058 -0.000178 2.25542 3.72698 11.02195 0.002254 0.001725 -0.011911 1.23433 1.01526 10.83500 -0.014935 0.013474 -0.002660 4.66476 4.43130 5.11715 -0.007301 -0.004417 -0.000221 8.13548 7.44273 4.85573 0.018376 0.015194 0.003312 2.00668 8.09668 9.16569 -0.011370 -0.003781 -0.000329 5.91588 10.59724 9.38318 0.008074 0.005388 -0.000999 6.17340 1.45167 3.14605 0.002683 -0.000849 0.002992 10.45449 5.65438 9.00060 0.003317 0.015265 0.003285 12.98631 4.89197 5.20826 0.001258 0.004389 -0.004845 8.74148 10.88622 6.93945 -0.002431 0.004416 0.004617 10.19527 9.68624 2.71836 -0.002119 0.003843 -0.006310 1.34461 9.90912 11.91795 0.002259 -0.009775 0.002696 1.03599 5.26344 0.47083 -0.000614 0.001572 0.002030 5.21317 10.36687 2.41895 -0.011073 -0.008911 0.002288 5.36221 11.63058 4.55211 -0.005005 -0.016123 -0.006575 2.19328 9.21281 6.19166 0.003045 0.002189 -0.003504 2.05630 7.93706 4.06030 -0.009896 -0.000359 0.002551 6.47526 11.56622 6.70459 -0.010273 0.012175 0.009599 7.49630 0.08920 7.71351 -0.007030 -0.001499 0.001786 3.58552 1.72683 8.50050 0.002742 -0.003659 0.000169 2.55767 13.14709 7.50041 0.003317 0.001056 0.003419 5.34131 6.19320 9.67695 0.006441 -0.000988 -0.004685 8.89471 3.30192 11.87315 0.003173 0.001332 0.013180 10.24165 7.70484 0.78344 -0.009199 0.002719 -0.006338 11.98328 9.44255 0.84712 -0.002558 0.000981 -0.000446 10.09890 11.47952 11.02814 0.009564 0.000708 -0.002722 8.36313 9.73185 10.92773 0.002510 0.003583 -0.004742 1.26382 11.84950 0.10648 -0.006938 -0.001054 -0.005758 1.82063 12.53581 2.43043 0.000776 -0.000477 -0.012213 11.01773 13.06799 3.24795 0.013082 -0.000813 -0.011137 10.46124 12.28251 0.97181 0.010458 0.001736 0.000180 1.47578 1.84205 7.60482 -0.000707 -0.003840 -0.004013 10.86215 12.22012 7.70511 0.001843 0.010221 0.000537 9.74310 1.11016 11.94293 0.007713 0.000827 0.004349 9.10752 1.88731 0.71948 0.000132 -0.003964 -0.001772 13.23748 2.67409 1.63677 -0.016249 -0.004468 -0.001004 0.49391 1.85112 12.87352 -0.001269 0.000629 0.010804 8.92820 4.06559 1.18055 -0.002165 0.001614 0.013267 7.01479 5.24770 2.22444 -0.003900 -0.004140 0.007415 8.45152 4.14079 6.12410 -0.005031 -0.000564 0.004828 10.35200 2.90198 5.07065 0.000865 0.002656 -0.001818 7.23560 9.10109 7.21369 -0.001609 -0.003256 -0.008219 3.11258 6.15751 7.17161 -0.008152 0.000201 0.001779 1.10376 10.14543 9.29071 0.013810 0.010868 0.005442 13.35275 12.14628 9.93657 0.005494 -0.005218 -0.000964 3.58910 0.32320 11.54118 -0.014426 -0.001117 -0.002521 4.74618 11.66705 11.03990 -0.004910 0.006572 0.003460 13.16724 3.36805 11.21822 0.003808 -0.003343 -0.008603 11.44481 3.42536 9.42445 -0.009421 0.004899 0.001085 1.17661 4.99987 6.91416 -0.005088 -0.003681 -0.005745 2.91199 4.40546 8.57280 0.000522 -0.002383 -0.003486 11.76864 7.28222 3.71693 0.000494 0.000838 0.001743 9.68966 8.42629 8.21992 0.000191 0.003986 -0.004972 7.75492 10.64891 2.45004 0.004238 0.005471 0.009082 6.33590 12.54917 1.72916 0.000124 -0.003310 0.003793 7.82214 1.43564 5.00886 -0.003722 0.002275 -0.001731 9.25142 12.99815 5.73807 0.001926 0.001889 0.000682 3.97888 2.71839 3.03542 0.007760 0.003448 0.003190 2.80852 3.46365 0.95637 0.001666 -0.000441 0.002876 5.84884 1.53535 12.04973 -0.005904 -0.003157 0.001108 7.03844 0.86282 0.62361 0.000196 0.000339 -0.001236 11.20794 6.62440 10.33819 0.008913 -0.000404 0.007624 3.73036 2.87381 12.19696 -0.011178 0.003563 -0.010645 ----------------------------------------------------------------------------------- total drift: -0.005377 -0.064027 0.026372 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4462746995 eV energy without entropy= -1428.4950266529 energy(sigma->0) = -1428.46252535 d Force = 0.2423027E-03[ 0.174E-03, 0.311E-03] d Energy = 0.2698136E-03-0.275E-04 d Force = 0.1148397E+01[ 0.115E+01, 0.115E+01] d Ewald = 0.1148398E+01-0.665E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000270 1 .order -0.000242 -0.000311 -0.000174 (g-gl).g = 0.157E-02 g.g = 0.196E-02 gl.gl = 0.133E-02 g(Force) = 0.196E-02 g(Stress)= 0.000E+00 ortho =-0.200E-03 gamma = 1.18166 trial = 0.18033 opt step = 0.41041 (harmonic = 0.41041) maximal distance =0.00224998 next E = -1428.446358 (d E = -0.00035) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.7844307E-04 (-0.1454829E-01) number of electron 692.0000075 magnetization augmentation part 29.5151388 magnetization free energy = -0.142844619556E+04 energy without entropy= -0.142849493030E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 2) --------------------------------------- eigenvalue-minimisations : 964 total energy-change (2. order) :-0.2710418E-03 (-0.3284302E-03) number of electron 692.0000075 magnetization augmentation part 29.5151886 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8953 0.8953 free energy = -0.142844646660E+04 energy without entropy= -0.142849521589E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 3) --------------------------------------- eigenvalue-minimisations : 1036 total energy-change (2. order) : 0.1712920E-04 (-0.7047479E-05) number of electron 692.0000075 magnetization augmentation part 29.5151870 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4605 0.9749 1.9461 free energy = -0.142844644947E+04 energy without entropy= -0.142849519840E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 4) --------------------------------------- eigenvalue-minimisations : 900 total energy-change (2. order) :-0.7923954E-06 (-0.4545290E-05) number of electron 692.0000075 magnetization augmentation part 29.5151870 magnetization free energy = -0.142844645026E+04 energy without entropy= -0.142849516986E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1072 2 -55.1912 3 -55.2109 4 -57.1275 5 -55.0512 6 -55.2571 7 -55.2723 8 -55.1578 9 -57.1966 10 -57.2191 11 -55.3125 12 -54.3928 13 -54.2744 14 -55.8240 15 -54.3295 16 -54.4446 17 -55.6375 18 -54.2176 19 -54.3180 20 -55.3602 21 -54.3748 22 -54.2092 23 -57.3816 24 -55.4914 25 -55.4867 26 -57.4221 27 -55.3900 28 -55.4978 29 -55.4633 30 -55.3097 31 -57.3587 32 -57.4078 33 -55.2791 34 -54.0804 35 -54.0316 36 -55.3914 37 -53.8394 38 -54.1018 39 -55.5368 40 -54.1027 41 -54.2685 42 -55.2157 43 -54.2311 44 -54.0910 45 -57.2685 46 -55.2949 47 -55.3729 48 -57.2565 49 -55.2403 50 -55.4453 51 -55.2170 52 -55.1622 53 -56.9062 54 -57.4553 55 -55.3345 56 -54.1698 57 -54.2560 58 -55.6612 59 -54.1419 60 -54.2340 61 -55.9364 62 -54.3397 63 -54.5154 64 -55.3608 65 -54.6265 66 -54.4695 67 -57.1710 68 -55.3499 69 -55.3534 70 -57.2382 71 -55.1962 72 -55.2963 73 -55.3395 74 -55.2707 75 -57.2784 76 -57.1319 77 -55.2641 78 -54.1309 79 -54.1829 80 -55.7094 81 -54.0945 82 -54.1454 83 -56.4149 84 -54.9855 85 -54.9830 86 -56.0020 87 -55.1471 88 -54.5853 89 -57.8322 90 -55.5631 91 -55.5677 92 -57.6749 93 -55.3738 94 -55.4028 95 -55.3838 96 -55.3659 97 -57.3105 98 -57.2541 99 -55.4081 100 -54.5047 101 -54.3905 102 -55.8216 103 -54.2726 104 -54.4801 105 -55.4191 106 -53.7475 107 -53.8110 108 -53.6064 109 -53.9376 110 -54.0062 111 -70.2326 112 -70.5741 113 -70.8651 114 -70.8274 115 -70.6460 116 -70.5301 117 -70.5481 118 -70.6498 119 -71.1451 120 -70.7606 121 -77.2208 122 -75.8026 123 -75.7728 124 -75.8987 125 -75.9597 126 -76.8196 127 -76.0545 128 -76.1471 129 -76.1017 130 -76.1126 131 -77.2602 132 -76.0496 133 -75.8929 134 -75.4922 135 -75.7205 136 -77.1569 137 -75.8010 138 -75.9736 139 -75.9685 140 -75.8407 141 -77.0877 142 -76.6559 143 -76.3980 144 -76.0282 145 -75.9467 146 -37.9099 147 -38.0659 148 -37.5765 149 -37.5851 150 -37.7105 151 -37.7236 152 -37.4362 153 -37.4687 154 -37.7174 155 -37.6126 156 -38.3671 157 -38.1729 158 -37.2374 159 -37.3689 160 -36.9158 161 -37.2386 162 -37.2883 163 -37.3803 164 -37.5364 165 -37.4001 166 -38.2453 167 -38.0771 168 -37.2054 169 -37.6787 170 -37.3683 171 -37.3967 172 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3.72518 2.87726 0.88080 0.006048 -0.003986 0.003933 4.24844 2.55067 13.09705 -0.006515 0.001373 -0.008050 5.43066 1.81572 13.01685 0.005133 -0.002427 0.009118 6.10300 1.41571 0.69983 0.002710 -0.004289 0.002857 11.99049 6.87746 10.95058 0.000136 -0.007443 0.002744 3.38773 8.48924 1.84034 -0.002046 0.009730 0.001865 6.16364 2.14927 8.83338 -0.000406 -0.010716 -0.002823 8.35339 7.44659 12.36722 0.005946 -0.005204 -0.003512 13.32980 13.01708 4.39391 -0.003544 -0.004429 -0.012823 12.21643 1.05491 10.89835 -0.018213 -0.005441 0.014563 6.67386 5.63136 4.88917 0.004728 -0.007892 0.005750 3.74808 9.66161 9.48868 -0.015903 0.005423 -0.000204 11.97837 5.02563 7.33022 0.003200 -0.004814 0.001575 9.26475 10.57817 4.67051 -0.006935 0.007835 0.000380 3.76182 11.09655 6.72341 -0.003393 -0.006257 -0.006165 12.10562 4.86226 12.11020 -0.001949 -0.001778 0.006888 12.46016 8.97853 10.07091 0.003572 -0.006089 0.007283 3.08221 6.24210 2.45106 0.004229 -0.007684 0.013240 3.31697 10.48673 0.60408 0.009073 0.009390 0.002504 12.20457 11.48286 12.63764 0.004093 0.002352 -0.014286 7.71835 1.04324 10.20437 -0.002469 0.007584 0.004827 4.78659 3.82494 7.95982 -0.014782 0.008018 -0.007803 9.70850 5.75227 13.29523 -0.010196 0.002367 -0.010029 6.44415 8.42161 11.39024 0.000793 -0.006773 -0.002671 10.88790 2.76420 2.61484 -0.009459 0.002785 0.000329 11.89685 11.28041 5.04847 -0.000178 0.004503 -0.002255 1.51042 1.27515 4.57905 0.001378 0.005150 -0.002396 10.28478 13.31248 10.30839 -0.003655 0.001595 0.000196 2.25558 3.72731 11.02150 -0.000149 0.000905 -0.015856 1.23435 1.01524 10.83494 -0.013933 0.016000 -0.001526 4.66406 4.43132 5.11633 -0.010958 -0.007142 0.000554 8.13480 7.44281 4.85525 0.000811 0.003293 0.010832 2.00679 8.09618 9.16606 -0.031130 -0.008880 0.003467 5.91537 10.59730 9.38337 0.014839 0.007452 -0.001756 6.17360 1.45221 3.14606 0.000931 -0.000616 0.001016 10.45427 5.65370 9.00042 0.007376 0.016770 -0.001012 12.98569 4.89145 5.20776 -0.006670 0.010502 0.006307 8.74210 10.88619 6.93974 -0.007477 0.009892 0.008395 10.19542 9.68655 2.71844 -0.000963 0.002783 -0.011493 1.34461 9.90868 11.91776 0.002382 -0.007679 0.001891 1.03587 5.26310 0.47109 -0.001112 -0.000102 0.002987 5.21348 10.36676 2.41948 -0.010819 -0.008482 0.000330 5.36224 11.63054 4.55260 -0.006866 -0.019220 -0.007648 2.19269 9.21323 6.19163 0.004110 0.001993 -0.004123 2.05611 7.93745 4.06014 -0.011830 -0.001756 0.002375 6.47522 11.56609 6.70488 -0.010469 0.013137 0.010251 7.49658 0.08915 7.71379 -0.008696 -0.002065 0.001930 3.58615 1.72700 8.50080 0.000421 -0.002573 0.001244 2.55765 13.14718 7.50080 0.008296 0.001140 0.003395 5.34175 6.19335 9.67641 0.007535 -0.001800 -0.004343 8.89433 3.30206 11.87408 0.003084 0.001965 0.013669 10.24170 7.70566 0.78369 -0.009640 0.002929 -0.007323 11.98336 9.44284 0.84705 -0.003669 0.001742 -0.001608 10.09942 11.47919 11.02710 0.010267 0.000363 -0.001227 8.36371 9.73185 10.92706 0.005266 0.003353 -0.001920 1.26462 11.84953 0.10618 -0.014983 0.001323 0.001425 1.82122 12.53590 2.43058 -0.003022 -0.000906 -0.014559 11.01842 13.06806 3.24771 0.010678 0.000049 -0.009123 10.46178 12.28276 0.97120 0.013758 0.001737 0.001995 1.47595 1.84233 7.60473 -0.006816 -0.009162 -0.003680 10.86209 12.22068 7.70473 -0.003734 0.005287 0.001083 9.74294 1.10984 11.94308 0.010210 0.001592 0.005584 9.10745 1.88686 0.72007 0.008520 -0.003709 -0.005970 13.23786 2.67353 1.63675 -0.022311 -0.006189 -0.006021 0.49374 1.85063 12.87304 0.001503 0.000771 0.011296 8.92809 4.06571 1.18050 -0.000775 0.000578 0.011698 7.01480 5.24730 2.22386 -0.005379 -0.003419 0.006905 8.45136 4.14068 6.12376 -0.006275 0.000030 0.004913 10.35187 2.90241 5.07091 0.001470 0.001905 -0.001684 7.23538 9.10091 7.21328 -0.005903 -0.005672 -0.007539 3.11202 6.15760 7.17138 -0.008938 0.000638 0.002623 1.10355 10.14531 9.29112 0.014990 0.011804 0.004883 13.35260 12.14677 9.93655 0.011147 -0.006859 -0.000365 3.58932 0.32306 11.54123 -0.015875 -0.002405 -0.003393 4.74593 11.66664 11.04039 -0.001980 0.006343 0.003763 13.16758 3.36800 11.21831 0.004356 -0.002410 -0.010589 11.44455 3.42541 9.42483 0.007994 0.007949 -0.002927 1.17635 4.99912 6.91351 -0.006523 -0.002383 -0.007429 2.91207 4.40514 8.57201 0.009066 0.000151 -0.005245 11.76872 7.28207 3.71683 -0.000481 0.001650 0.002470 9.68997 8.42604 8.22020 0.000937 0.004170 -0.008568 7.75443 10.64932 2.45027 0.005894 0.002430 0.008831 6.33577 12.54956 1.72941 0.001955 -0.004077 0.005904 7.82258 1.43581 5.00910 -0.004638 0.001551 -0.002589 9.25130 12.99852 5.73829 0.002448 0.001319 0.000419 3.97900 2.71934 3.03526 0.008540 0.002689 0.003817 2.80838 3.46408 0.95637 0.001956 -0.000634 0.003067 5.84816 1.53491 12.04987 -0.004977 -0.003425 -0.001663 7.03827 0.86304 0.62364 0.001235 -0.000514 -0.001125 11.20782 6.62407 10.33865 0.009096 -0.000217 0.006745 3.72991 2.87348 12.19698 -0.009746 0.002512 -0.007344 ----------------------------------------------------------------------------------- total drift: -0.007070 -0.062422 0.028092 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4464502605 eV energy without entropy= -1428.4951698571 energy(sigma->0) = -1428.46269013 d Force = 0.1179528E-03[ 0.138E-04, 0.222E-03] d Energy = 0.1755611E-03-0.576E-04 d Force = 0.1465809E+01[ 0.147E+01, 0.147E+01] d Ewald = 0.1465809E+01-0.264E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.2082959E-03 (-0.3574077E-02) number of electron 692.0000075 magnetization augmentation part 29.5152841 magnetization free energy = -0.142844665776E+04 energy without entropy= -0.142849536443E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 2) --------------------------------------- eigenvalue-minimisations : 1044 total energy-change (2. order) :-0.6929244E-04 (-0.8542579E-04) number of electron 692.0000075 magnetization augmentation part 29.5154458 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9168 0.9168 free energy = -0.142844672706E+04 energy without entropy= -0.142849545606E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 3) --------------------------------------- eigenvalue-minimisations : 700 total energy-change (2. order) : 0.5606991E-05 (-0.1963214E-05) number of electron 692.0000075 magnetization augmentation part 29.5154458 magnetization free energy = -0.142844672145E+04 energy without entropy= -0.142849542398E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1079 2 -55.1915 3 -55.2107 4 -57.1273 5 -55.0509 6 -55.2573 7 -55.2728 8 -55.1585 9 -57.1970 10 -57.2185 11 -55.3129 12 -54.3930 13 -54.2745 14 -55.8245 15 -54.3299 16 -54.4449 17 -55.6377 18 -54.2176 19 -54.3182 20 -55.3602 21 -54.3745 22 -54.2092 23 -57.3818 24 -55.4912 25 -55.4865 26 -57.4215 27 -55.3896 28 -55.4969 29 -55.4625 30 -55.3094 31 -57.3594 32 -57.4085 33 -55.2788 34 -54.0799 35 -54.0313 36 -55.3913 37 -53.8395 38 -54.1016 39 -55.5364 40 -54.1031 41 -54.2689 42 -55.2159 43 -54.2303 44 -54.0903 45 -57.2683 46 -55.2947 47 -55.3728 48 -57.2571 49 -55.2402 50 -55.4450 51 -55.2172 52 -55.1621 53 -56.9052 54 -57.4547 55 -55.3343 56 -54.1692 57 -54.2555 58 -55.6612 59 -54.1416 60 -54.2337 61 -55.9366 62 -54.3394 63 -54.5153 64 -55.3606 65 -54.6260 66 -54.4690 67 -57.1714 68 -55.3500 69 -55.3529 70 -57.2380 71 -55.1956 72 -55.2964 73 -55.3401 74 -55.2714 75 -57.2784 76 -57.1318 77 -55.2648 78 -54.1310 79 -54.1832 80 -55.7096 81 -54.0950 82 -54.1457 83 -56.4156 84 -54.9849 85 -54.9826 86 -56.0015 87 -55.1466 88 -54.5851 89 -57.8321 90 -55.5625 91 -55.5672 92 -57.6757 93 -55.3737 94 -55.4028 95 -55.3839 96 -55.3656 97 -57.3103 98 -57.2539 99 -55.4083 100 -54.5043 101 -54.3901 102 -55.8218 103 -54.2728 104 -54.4804 105 -55.4194 106 -53.7479 107 -53.8115 108 -53.6069 109 -53.9376 110 -54.0062 111 -70.2336 112 -70.5745 113 -70.8645 114 -70.8274 115 -70.6455 116 -70.5286 117 -70.5488 118 -70.6502 119 -71.1446 120 -70.7610 121 -77.2209 122 -75.8033 123 -75.7723 124 -75.8994 125 -75.9570 126 -76.8210 127 -76.0561 128 -76.1446 129 -76.1036 130 -76.1148 131 -77.2606 132 -76.0494 133 -75.8939 134 -75.4896 135 -75.7224 136 -77.1568 137 -75.8014 138 -75.9737 139 -75.9674 140 -75.8399 141 -77.0888 142 -76.6566 143 -76.4008 144 -76.0271 145 -75.9454 146 -37.9099 147 -38.0667 148 -37.5781 149 -37.5869 150 -37.7109 151 -37.7229 152 -37.4379 153 -37.4702 154 -37.7171 155 -37.6122 156 -38.3670 157 -38.1721 158 -37.2371 159 -37.3692 160 -36.9160 161 -37.2383 162 -37.2890 163 -37.3819 164 -37.5364 165 -37.3991 166 -38.2450 167 -38.0776 168 -37.2059 169 -37.6771 170 -37.3688 171 -37.3965 172 -37.5742 173 -37.6771 174 -37.9913 175 -37.8236 176 -38.1409 177 -38.2305 178 -37.2270 179 -37.6407 180 -37.3320 181 -37.1597 182 -37.8266 183 -38.0676 184 -38.1512 185 -37.7128 186 -38.2906 187 -38.3268 188 -37.6638 189 -37.7030 190 -37.5596 191 -37.7773 192 -36.8398 193 -37.0073 194 -37.2968 195 -37.5404 196 -39.8174 197 -36.7728 E-fermi : -0.3471 XC(G=0): -7.3942 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9499 2.00000 2 -22.6416 2.00000 3 -22.6221 2.00000 4 -22.5860 2.00000 5 -22.5837 2.00000 6 -22.5360 2.00000 7 -22.5179 2.00000 8 -22.4961 2.00000 9 -22.4219 2.00000 10 -22.3991 2.00000 11 -22.3540 2.00000 12 -22.3512 2.00000 13 -22.3077 2.00000 14 -22.2448 2.00000 15 -22.1833 2.00000 16 -22.0595 2.00000 17 -22.0459 2.00000 18 -21.9374 2.00000 19 -21.8837 2.00000 20 -21.8485 2.00000 21 -21.8356 2.00000 22 -21.8102 2.00000 23 -21.7576 2.00000 24 -21.6981 2.00000 25 -21.4610 2.00000 26 -20.2411 2.00000 27 -19.9120 2.00000 28 -19.8459 2.00000 29 -19.8389 2.00000 30 -19.7343 2.00000 31 -19.6965 2.00000 32 -19.6855 2.00000 33 -19.6533 2.00000 34 -19.6106 2.00000 35 -19.3395 2.00000 36 -18.1261 2.00000 37 -18.0596 2.00000 38 -17.9314 2.00000 39 -17.8921 2.00000 40 -17.7050 2.00000 41 -17.2438 2.00000 42 -17.0873 2.00000 43 -17.0713 2.00000 44 -16.9331 2.00000 45 -16.8581 2.00000 46 -16.8012 2.00000 47 -16.7207 2.00000 48 -16.6441 2.00000 49 -16.5466 2.00000 50 -16.3601 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2.00000 101 -11.1261 2.00000 102 -11.0238 2.00000 103 -10.9983 2.00000 104 -10.9508 2.00000 105 -10.9309 2.00000 106 -10.8516 2.00000 107 -10.7900 2.00000 108 -10.6460 2.00000 109 -10.6079 2.00000 110 -10.5228 2.00000 111 -10.5019 2.00000 112 -10.4845 2.00000 113 -10.3731 2.00000 114 -10.3313 2.00000 115 -10.2884 2.00000 116 -10.2263 2.00000 117 -10.2216 2.00000 118 -10.1562 2.00000 119 -10.1383 2.00000 120 -10.0572 2.00000 121 -10.0103 2.00000 122 -9.9609 2.00000 123 -9.8740 2.00000 124 -9.7545 2.00000 125 -9.6638 2.00000 126 -9.5273 2.00000 127 -9.4246 2.00000 128 -9.3709 2.00000 129 -9.2789 2.00000 130 -9.1696 2.00000 131 -9.1295 2.00000 132 -9.0704 2.00000 133 -9.0511 2.00000 134 -8.9981 2.00000 135 -8.9063 2.00000 136 -8.8153 2.00000 137 -8.7712 2.00000 138 -8.7546 2.00000 139 -8.7389 2.00000 140 -8.6637 2.00000 141 -8.6518 2.00000 142 -8.4210 2.00000 143 -8.3547 2.00000 144 -8.3019 2.00000 145 -8.2378 2.00000 146 -8.0995 2.00000 147 -8.0624 2.00000 148 -8.0358 2.00000 149 -7.9728 2.00000 150 -7.8619 2.00000 151 -7.8205 2.00000 152 -7.8035 2.00000 153 -7.7531 2.00000 154 -7.7375 2.00000 155 -7.6672 2.00000 156 -7.6256 2.00000 157 -7.5819 2.00000 158 -7.5288 2.00000 159 -7.4864 2.00000 160 -7.3792 2.00000 161 -7.3464 2.00000 162 -7.3005 2.00000 163 -7.2554 2.00000 164 -7.1696 2.00000 165 -7.1503 2.00000 166 -7.1120 2.00000 167 -7.0977 2.00000 168 -7.0767 2.00000 169 -7.0735 2.00000 170 -7.0600 2.00000 171 -7.0076 2.00000 172 -6.9848 2.00000 173 -6.9717 2.00000 174 -6.9598 2.00000 175 -6.9199 2.00000 176 -6.8877 2.00000 177 -6.8658 2.00000 178 -6.8432 2.00000 179 -6.8080 2.00000 180 -6.7752 2.00000 181 -6.7662 2.00000 182 -6.7509 2.00000 183 -6.7005 2.00000 184 -6.6907 2.00000 185 -6.6418 2.00000 186 -6.6387 2.00000 187 -6.6160 2.00000 188 -6.5923 2.00000 189 -6.5411 2.00000 190 -6.5258 2.00000 191 -6.4728 2.00000 192 -6.4332 2.00000 193 -6.4124 2.00000 194 -6.3927 2.00000 195 -6.3515 2.00000 196 -6.3345 2.00000 197 -6.3288 2.00000 198 -6.3106 2.00000 199 -6.2905 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0.003 -0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 904.81754 904.81754 904.81754 Ewald -3902.40112 30.11641 -2996.01946 -181.94305 2236.27750 1115.08658 Hartree 5944.19893 9598.65349 6490.32061 -314.45337 1139.14153 210.09213 E(xc) -2773.00511 -2774.66519 -2772.38479 1.05066 5.74859 4.85643 Local -10683.83682-18358.80461-12189.54805 524.41510 -3305.13152 -1245.91387 n-local -1259.88215 -1259.12287 -1258.41302 -8.18095 -0.02425 -5.04535 augment 137.04672 139.31926 140.78782 -0.38871 2.32202 0.22746 Kinetic 11614.29501 11705.52025 11663.32076 -19.19791 -79.65895 -75.30403 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- 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0.535E+00] d Ewald = 0.5346574E+00-0.177E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000271 1 .order -0.000260 -0.000319 -0.000201 (g-gl).g = 0.872E-03 g.g = 0.138E-02 gl.gl = 0.196E-02 g(Force) = 0.138E-02 g(Stress)= 0.000E+00 ortho = 0.600E-04 gamma = 0.44513 trial = 0.22635 opt step = 0.61236 (harmonic = 0.61236) maximal distance =0.00163696 next E = -1428.446882 (d E = -0.00043) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.6563011E-04 (-0.1022743E-01) number of electron 692.0000075 magnetization augmentation part 29.5154950 magnetization free energy = -0.142844666143E+04 energy without entropy= -0.142849529066E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 2) --------------------------------------- eigenvalue-minimisations : 1036 total energy-change (2. order) :-0.1858898E-03 (-0.2347644E-03) number of electron 692.0000075 magnetization augmentation part 29.5157686 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9525 0.9525 free energy = -0.142844684732E+04 energy without entropy= -0.142849551959E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 3) --------------------------------------- eigenvalue-minimisations : 1052 total energy-change (2. order) : 0.1463284E-04 (-0.6567105E-05) number of electron 692.0000075 magnetization augmentation part 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-2773.01230 -2774.67218 -2772.38569 1.05062 5.74735 4.85768 Local -10681.19895-18356.73357-12192.36914 523.87635 -3305.06415 -1246.60363 n-local -1259.89147 -1259.12811 -1258.43564 -8.18075 -0.02528 -5.05239 augment 137.04718 139.31796 140.78740 -0.38769 2.32355 0.22679 Kinetic 11614.38862 11705.54552 11663.25637 -19.18423 -79.63621 -75.32838 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.6834774 -14.2386833 -17.1120984 1.2380781 -1.3318711 4.0403430 in kB -12.3075307 -9.3795726 -11.2724025 0.8155700 -0.8773551 2.6615305 external PRESSURE = -10.9865019 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 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0.291E+01 -.182E+01 0.487E+01 -.442E-03 0.692E-04 -.474E-03 ----------------------------------------------------------------------------------------------- 0.900E+01 0.450E+01 0.600E+02 -.127E-11 -.746E-13 0.320E-13 -.900E+01 -.454E+01 -.600E+02 -.457E-02 -.174E-01 -.636E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.53018 5.98428 11.86710 0.001452 -0.007800 0.008343 0.29210 6.68256 12.46675 -0.002327 -0.001436 -0.000819 0.37962 7.95707 11.88853 -0.000504 -0.003975 -0.000223 12.70347 8.07269 10.85679 0.005732 -0.004188 0.004142 1.30350 8.89999 12.32443 -0.002572 -0.005193 -0.000037 2.11604 8.48347 13.37223 0.001199 -0.006302 0.007300 2.04022 7.20061 0.46297 0.000753 0.004249 0.002040 1.13215 6.24854 0.01621 -0.002317 0.000004 -0.000161 2.88665 7.17098 1.68288 0.002853 -0.013585 0.020550 3.00949 9.31307 0.74429 0.004690 0.034272 -0.005253 3.64359 9.06851 3.11450 0.003396 0.005733 0.004118 4.57514 10.09515 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6.11055 12.57453 -0.043164 0.011159 -0.034325 7.15565 7.45306 11.60828 0.018013 -0.027083 0.004408 9.21410 8.56707 12.55546 0.013451 0.007475 -0.002651 10.21835 8.51219 0.05795 -0.012486 -0.006109 -0.000265 11.20827 9.48488 0.08323 0.003465 0.003373 0.003342 11.17778 10.53640 12.64205 0.000794 0.002634 -0.007822 10.14441 10.63430 11.71052 0.005249 -0.002091 0.003579 9.16467 9.64835 11.66086 -0.002747 -0.001060 -0.006831 12.52961 11.97872 0.42286 0.006964 -0.001705 -0.010248 0.46566 12.10874 0.80023 0.001034 0.000881 0.008799 0.78121 12.50408 2.10618 -0.003926 -0.004088 -0.010214 13.15151 12.80210 2.99545 0.004279 0.004448 0.008721 11.81795 12.77795 2.56464 0.001237 -0.004554 -0.011585 11.50167 12.35271 1.29079 0.003307 -0.001276 0.004246 12.49897 12.31871 5.28829 0.007274 0.009649 0.002028 12.54480 13.03689 6.56698 0.018008 0.002710 -0.017423 0.19298 0.48928 6.50164 0.000805 -0.000678 0.009309 0.68002 0.53993 5.07940 0.001983 -0.008526 -0.003048 0.61209 1.17979 7.63557 0.001618 -0.001415 -0.002623 13.24782 0.97213 8.78486 0.008773 0.004761 -0.007197 12.08499 0.20678 8.75976 0.004441 0.002727 0.004136 11.72130 12.89326 7.67158 0.005709 0.007228 0.003560 11.39201 0.30946 10.05535 -0.021313 -0.002612 0.014359 0.04731 1.49665 10.19945 -0.011396 -0.003548 0.000843 11.86094 1.47065 12.21512 0.005103 -0.009215 -0.013390 10.51297 1.48108 12.61743 -0.016954 0.010267 0.029956 10.15440 1.92464 0.41881 -0.000688 -0.003528 -0.007851 11.13098 2.38873 1.30185 -0.003017 0.002006 -0.005331 12.47484 2.35597 0.92295 0.002268 -0.000537 -0.010766 12.84065 1.88832 13.13474 0.001618 0.006718 0.015859 9.74207 3.38241 3.06214 -0.006428 0.003593 -0.000722 8.79592 4.02767 2.25867 0.000814 -0.003319 -0.002506 7.72903 4.70951 2.84887 -0.005848 0.005741 0.006300 7.59693 4.75065 4.23507 0.008430 -0.003955 -0.010395 8.54074 4.09125 5.03582 -0.005570 0.006350 0.002629 9.60235 3.40640 4.45785 0.000639 -0.001091 0.002359 5.36460 5.37907 5.40183 -0.013376 -0.018463 -0.006045 5.09542 6.52027 6.35049 0.004148 -0.000234 -0.005968 6.20589 7.37307 6.33686 0.002384 0.007877 0.004344 7.14232 6.88454 5.30274 -0.012463 -0.005959 0.008733 6.36012 8.45068 7.20633 0.001707 -0.017607 -0.018279 5.29629 8.65668 8.07196 -0.009304 0.001025 0.002407 4.14077 7.87364 8.03536 0.002865 -0.006617 -0.008957 4.00775 6.77312 7.18601 -0.007560 0.001072 0.003139 3.14457 8.49622 8.95062 -0.058131 -0.008258 0.018419 5.10280 9.75516 9.04806 0.014586 0.024316 0.011631 3.04484 10.78614 10.02244 -0.003018 -0.012568 -0.004827 1.68220 10.94488 9.74752 0.003250 0.005456 0.008691 1.01858 12.11743 10.09739 -0.001401 0.005006 0.001665 1.72781 13.19420 10.63690 -0.001294 0.005830 0.003317 3.05611 12.99302 11.02743 -0.014440 -0.001228 -0.005033 3.70715 11.79201 10.74702 0.002561 -0.001509 0.000030 1.49361 3.64960 10.05152 -0.031706 -0.000508 -0.039429 0.09433 3.07025 10.20700 0.001865 -0.001207 0.003424 12.50081 3.59393 9.22037 0.002566 0.011143 -0.022346 12.89856 4.30064 8.13676 -0.011011 -0.014756 0.017161 0.90351 4.52550 7.85670 0.003549 -0.000188 -0.004730 1.86008 4.18851 8.75104 0.009640 -0.012185 0.000067 11.01252 5.86292 7.92478 0.008080 0.009187 -0.019133 10.81609 6.99438 7.01398 0.003155 -0.008980 -0.007817 11.45998 6.70780 5.80099 -0.004262 -0.004960 -0.002600 12.23846 5.45749 5.98524 -0.036647 0.025275 0.026901 11.33904 7.53438 4.68670 -0.002843 -0.008853 0.009881 10.58626 8.68347 4.90401 -0.006751 0.002906 0.000160 10.06691 9.01759 6.15679 -0.000312 -0.013492 0.002571 10.13994 8.18027 7.25770 -0.005160 0.002992 -0.003887 9.29388 10.26680 6.03323 -0.018743 0.016016 0.018647 10.05380 9.66766 3.92621 0.001298 0.001518 -0.027486 8.57280 11.69754 4.15104 -0.003726 0.006707 -0.004082 7.77936 11.58773 3.00489 0.002880 0.002506 0.005658 6.98976 12.66147 2.59355 -0.007937 0.009538 -0.005824 6.99636 0.37770 3.34070 0.003884 -0.000548 0.005253 7.83368 0.49999 4.45503 -0.003290 0.004107 -0.004420 8.62258 12.90755 4.85525 0.000315 -0.002770 0.001216 5.55284 1.73707 1.94275 -0.000021 0.000883 0.010933 4.36639 2.46852 2.04707 0.011857 -0.005527 0.001984 3.72513 2.87756 0.88096 -0.003611 0.002565 -0.002751 4.24783 2.55059 13.09704 0.000999 -0.002041 -0.005342 5.43030 1.81554 13.01717 -0.006906 0.002174 -0.002354 6.10290 1.41579 0.70000 -0.002535 0.000215 0.001935 11.99060 6.87677 10.95090 -0.001413 -0.001033 -0.000857 3.38751 8.48944 1.84049 -0.005409 -0.007378 -0.001198 6.16389 2.14907 8.83372 0.010873 0.003487 0.005989 8.35338 7.44681 12.36729 0.011928 0.015861 0.005261 13.33021 13.01709 4.39356 0.000351 0.001311 0.003679 12.21569 1.05475 10.89872 0.018754 0.005283 -0.017139 6.67314 5.63088 4.88907 0.011995 0.002345 -0.007560 3.74745 9.66144 9.48882 0.001597 -0.004192 -0.007342 11.97844 5.02537 7.33003 -0.002700 -0.005595 0.000091 9.26481 10.57850 4.67053 -0.000452 -0.003288 0.006555 3.76189 11.09640 6.72353 -0.001640 0.002753 0.003723 12.10565 4.86191 12.11119 -0.004916 0.001434 0.003174 12.46054 8.97808 10.07150 -0.002438 -0.002415 -0.000800 3.08182 6.24163 2.45158 -0.000923 0.019511 -0.007628 3.31753 10.48632 0.60313 0.000567 -0.023504 0.005745 12.20532 11.48292 12.63709 0.002255 0.001148 -0.007361 7.71748 1.04308 10.20600 0.004515 -0.005302 0.010716 4.78752 3.82549 7.95908 0.013837 -0.004162 0.015617 9.70760 5.75273 13.29591 0.048167 -0.014775 0.039043 6.44456 8.42212 11.39005 -0.015978 0.020219 -0.006404 10.88771 2.76460 2.61456 0.005508 -0.000135 0.011043 11.89753 11.28049 5.04822 -0.006289 -0.006370 -0.001579 1.51126 1.27518 4.57912 0.003714 0.004682 -0.005442 10.28456 13.31322 10.30785 0.004556 0.001612 -0.007809 2.25577 3.72772 11.02051 0.041549 0.005833 0.039448 1.23396 1.01568 10.83482 0.007831 -0.003943 0.002046 4.66292 4.43114 5.11538 0.006227 0.020732 0.006683 8.13402 7.44299 4.85501 0.024542 0.012163 -0.007440 2.00601 8.09533 9.16660 0.027988 0.010808 -0.006774 5.91520 10.59759 9.38354 -0.013660 -0.026729 -0.015153 6.17387 1.45284 3.14610 -0.000989 0.000578 0.000047 10.45422 5.65338 9.00017 -0.003355 0.009952 0.020722 12.98477 4.89115 5.20736 0.035191 -0.025493 -0.037905 8.74260 10.88644 6.94033 0.007274 -0.006041 -0.016875 10.19558 9.68700 2.71819 -0.003507 0.000266 0.025560 1.34468 9.90794 11.91759 0.002150 -0.003401 0.000362 1.03570 5.26269 0.47150 -0.001589 -0.001634 0.004140 5.21352 10.36637 2.42012 -0.000117 -0.000967 -0.010212 5.36207 11.62992 4.55296 0.004140 -0.005168 -0.003951 2.19211 9.21379 6.19148 0.003492 0.001179 -0.003451 2.05552 7.93786 4.06002 -0.005365 0.005386 0.002441 6.47487 11.56632 6.70552 0.001070 -0.000236 0.004290 7.49665 0.08902 7.71418 0.002578 -0.003278 0.002094 3.58692 1.72711 8.50118 0.000611 -0.002109 0.001819 2.55788 13.14732 7.50137 0.011281 0.003034 0.003569 5.34249 6.19347 9.67564 0.006892 0.000421 -0.003807 8.89397 3.30229 11.87557 -0.002860 0.004552 0.009954 10.24149 7.70671 0.78376 -0.008227 0.000031 -0.002994 11.98335 9.44322 0.84692 -0.001321 0.002112 0.001475 10.10032 11.47880 11.02582 0.009837 0.001033 -0.000408 8.36455 9.73195 10.92621 0.005675 0.002413 -0.000794 1.26512 11.84960 0.10587 -0.010965 0.000549 0.002055 1.82183 12.53598 2.43032 0.004401 -0.000403 -0.009523 11.01955 13.06815 3.24717 0.003089 0.001941 -0.003753 10.46282 12.28310 0.97054 0.013301 0.001375 0.003939 1.47595 1.84240 7.60452 -0.007369 -0.009331 -0.001180 10.86191 12.22149 7.70431 -0.007819 -0.000199 0.000038 9.74305 1.10952 11.94342 0.005401 -0.001525 -0.000159 9.10762 1.88621 0.72060 0.018978 -0.002342 -0.008899 13.23766 2.67269 1.63654 -0.013617 -0.003168 -0.002948 0.49358 1.85008 12.87279 -0.001357 -0.000334 0.009706 8.92793 4.06587 1.18078 0.001789 -0.002313 0.003427 7.01465 5.24672 2.22338 -0.007448 -0.002015 0.000628 8.45099 4.14054 6.12350 -0.007947 0.000936 -0.002099 10.35176 2.90296 5.07118 -0.007386 0.006454 -0.008407 7.23495 9.10052 7.21258 -0.006778 -0.003258 -0.004156 3.11109 6.15773 7.17118 -0.003433 0.002927 0.001756 1.10375 10.14552 9.29176 0.002225 -0.004121 -0.004799 13.35275 12.14714 9.93652 0.010420 -0.007727 -0.001193 3.58912 0.32282 11.54119 -0.009041 0.000328 0.000093 4.74558 11.66633 11.04108 -0.002514 0.002819 0.001123 13.16810 3.36786 11.21811 0.003772 -0.001722 -0.010388 11.44448 3.42570 9.42519 0.000523 0.004847 -0.000210 1.17585 4.99816 6.91252 -0.006145 -0.004511 -0.000308 2.91245 4.40476 8.57091 -0.007748 -0.004247 -0.003679 11.76879 7.28195 3.71678 -0.000582 0.001389 0.000143 9.69035 8.42587 8.22027 -0.000412 0.002797 -0.005156 7.75402 10.64988 2.45079 0.005541 -0.004078 0.003922 6.33566 12.54990 1.72988 0.004065 -0.003795 0.008176 7.82298 1.43607 5.00931 -0.005011 0.003357 -0.001720 9.25124 12.99898 5.73857 0.002388 -0.000119 -0.000315 3.97940 2.72054 3.03518 0.005231 0.004237 0.011632 2.80826 3.46458 0.95646 0.005748 -0.003116 0.003433 5.84720 1.53430 12.04998 -0.003963 -0.003116 0.000965 7.03810 0.86329 0.62365 0.004477 -0.003157 -0.000579 11.20795 6.62368 10.33940 -0.000822 -0.003754 -0.001291 3.72909 2.87316 12.19679 -0.006145 0.000044 -0.001148 ----------------------------------------------------------------------------------- total drift: -0.002381 -0.056878 0.032489 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4468321065 eV energy without entropy= -1428.4954267066 energy(sigma->0) = -1428.46303031 d Force = 0.9816691E-04[-0.147E-03, 0.343E-03] d Energy = 0.1106570E-03-0.125E-04 d Force = 0.9111617E+00[ 0.911E+00, 0.912E+00] d Ewald = 0.9111603E+00 0.141E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.2697212E-05 (-0.9180244E-03) number of electron 692.0000075 magnetization augmentation part 29.5154584 magnetization free energy = -0.142844682999E+04 energy without entropy= -0.142849541307E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 2) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) :-0.1680046E-04 (-0.2157897E-04) number of electron 692.0000075 magnetization augmentation part 29.5154198 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9017 0.9017 free energy = -0.142844684679E+04 energy without entropy= -0.142849542082E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 3) --------------------------------------- eigenvalue-minimisations : 484 total energy-change (2. order) : 0.1828259E-05 (-0.5244197E-06) number of electron 692.0000075 magnetization augmentation part 29.5154198 magnetization free energy = -0.142844684496E+04 energy without entropy= -0.142849542024E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1079 2 -55.1913 3 -55.2108 4 -57.1283 5 -55.0513 6 -55.2577 7 -55.2732 8 -55.1584 9 -57.1980 10 -57.2187 11 -55.3137 12 -54.3933 13 -54.2746 14 -55.8250 15 -54.3303 16 -54.4457 17 -55.6381 18 -54.2175 19 -54.3179 20 -55.3601 21 -54.3745 22 -54.2096 23 -57.3817 24 -55.4909 25 -55.4864 26 -57.4214 27 -55.3895 28 -55.4966 29 -55.4621 30 -55.3092 31 -57.3592 32 -57.4083 33 -55.2782 34 -54.0796 35 -54.0308 36 -55.3908 37 -53.8391 38 -54.1012 39 -55.5355 40 -54.1021 41 -54.2678 42 -55.2148 43 -54.2296 44 -54.0899 45 -57.2681 46 -55.2944 47 -55.3723 48 -57.2565 49 -55.2397 50 -55.4444 51 -55.2167 52 -55.1616 53 -56.9035 54 -57.4547 55 -55.3327 56 -54.1677 57 -54.2547 58 -55.6604 59 -54.1407 60 -54.2329 61 -55.9365 62 -54.3387 63 -54.5149 64 -55.3605 65 -54.6260 66 -54.4690 67 -57.1717 68 -55.3507 69 -55.3536 70 -57.2392 71 -55.1967 72 -55.2977 73 -55.3410 74 -55.2718 75 -57.2786 76 -57.1334 77 -55.2659 78 -54.1315 79 -54.1841 80 -55.7108 81 -54.0962 82 -54.1466 83 -56.4159 84 -54.9844 85 -54.9821 86 -56.0009 87 -55.1461 88 -54.5843 89 -57.8320 90 -55.5628 91 -55.5674 92 -57.6757 93 -55.3741 94 -55.4035 95 -55.3845 96 -55.3660 97 -57.3107 98 -57.2546 99 -55.4079 100 -54.5040 101 -54.3896 102 -55.8214 103 -54.2720 104 -54.4798 105 -55.4191 106 -53.7474 107 -53.8112 108 -53.6068 109 -53.9375 110 -54.0060 111 -70.2352 112 -70.5758 113 -70.8644 114 -70.8265 115 -70.6445 116 -70.5267 117 -70.5493 118 -70.6514 119 -71.1436 120 -70.7618 121 -77.2214 122 -75.8031 123 -75.7734 124 -75.8994 125 -75.9558 126 -76.8192 127 -76.0569 128 -76.1432 129 -76.1062 130 -76.1159 131 -77.2610 132 -76.0497 133 -75.8937 134 -75.4871 135 -75.7252 136 -77.1576 137 -75.8005 138 -75.9760 139 -75.9653 140 -75.8402 141 -77.0879 142 -76.6574 143 -76.4035 144 -76.0262 145 -75.9448 146 -37.9113 147 -38.0663 148 -37.5804 149 -37.5890 150 -37.7113 151 -37.7225 152 -37.4398 153 -37.4706 154 -37.7171 155 -37.6125 156 -38.3667 157 -38.1710 158 -37.2382 159 -37.3694 160 -36.9148 161 -37.2377 162 -37.2876 163 -37.3813 164 -37.5381 165 -37.3995 166 -38.2438 167 -38.0785 168 -37.2057 169 -37.6751 170 -37.3693 171 -37.3964 172 -37.5745 173 -37.6772 174 -37.9908 175 -37.8227 176 -38.1423 177 -38.2291 178 -37.2298 179 -37.6413 180 -37.3339 181 -37.1604 182 -37.8266 183 -38.0676 184 -38.1501 185 -37.7098 186 -38.2913 187 -38.3271 188 -37.6653 189 -37.7025 190 -37.5586 191 -37.7764 192 -36.8400 193 -37.0060 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10.95084 -0.001299 -0.003283 0.000106 3.38755 8.48941 1.84046 -0.005096 -0.004352 -0.000098 6.16385 2.14911 8.83366 0.009400 0.000547 0.005066 8.35339 7.44677 12.36728 0.010495 0.012193 0.003645 13.33013 13.01709 4.39362 0.000496 0.000607 0.000476 12.21583 1.05478 10.89865 0.011443 0.003146 -0.010911 6.67327 5.63097 4.88909 0.009540 -0.000210 -0.005036 3.74757 9.66147 9.48879 -0.002636 -0.002641 -0.005803 11.97843 5.02542 7.33007 -0.001498 -0.005726 -0.000080 9.26480 10.57843 4.67053 -0.001440 -0.000905 0.005648 3.76187 11.09643 6.72351 -0.001785 0.000932 0.002115 12.10564 4.86198 12.11100 -0.003881 0.000298 0.005825 12.46047 8.97817 10.07139 -0.000635 -0.003565 0.001570 3.08189 6.24172 2.45148 -0.000944 0.013979 -0.003141 3.31742 10.48640 0.60331 0.003030 -0.018502 0.003143 12.20518 11.48291 12.63719 0.004380 0.001802 -0.010623 7.71764 1.04311 10.20570 0.001882 -0.002933 0.012074 4.78734 3.82539 7.95922 0.010493 -0.001181 0.010466 9.70777 5.75265 13.29578 0.036233 -0.010936 0.031167 6.44448 8.42202 11.39009 -0.012268 0.016296 -0.005946 10.88774 2.76452 2.61461 0.002460 0.001168 0.008582 11.89740 11.28047 5.04827 -0.003721 -0.004268 -0.002183 1.51110 1.27517 4.57911 0.004679 0.004741 -0.004501 10.28460 13.31308 10.30795 0.002380 0.002819 -0.007097 2.25573 3.72764 11.02070 0.034112 0.005462 0.028084 1.23403 1.01560 10.83484 0.003283 -0.000292 0.001096 4.66313 4.43117 5.11556 0.001568 0.015868 0.003944 8.13417 7.44295 4.85505 0.018183 0.010731 -0.004449 2.00615 8.09549 9.16650 0.016302 0.005670 -0.004036 5.91523 10.59754 9.38351 -0.009386 -0.020175 -0.012304 6.17382 1.45272 3.14610 -0.000157 0.002078 0.000624 10.45423 5.65344 9.00021 -0.001583 0.010522 0.016379 12.98494 4.89121 5.20744 0.026613 -0.019345 -0.030517 8.74250 10.88639 6.94022 0.005709 -0.003113 -0.011569 10.19555 9.68692 2.71824 -0.002822 0.001602 0.019014 1.34467 9.90808 11.91762 0.002211 -0.004294 0.000710 1.03574 5.26277 0.47142 -0.001501 -0.001428 0.003998 5.21351 10.36644 2.42000 -0.002066 -0.002381 -0.008216 5.36210 11.63004 4.55289 0.002154 -0.007745 -0.004611 2.19222 9.21368 6.19151 0.003574 0.001386 -0.003592 2.05563 7.93779 4.06005 -0.006536 0.004169 0.002431 6.47493 11.56627 6.70540 -0.001018 0.002203 0.005429 7.49663 0.08905 7.71411 0.000628 -0.003053 0.002101 3.58677 1.72709 8.50111 0.000658 -0.002167 0.001739 2.55783 13.14729 7.50126 0.010811 0.002718 0.003574 5.34235 6.19345 9.67579 0.007060 0.000003 -0.003959 8.89404 3.30224 11.87529 -0.001789 0.004129 0.010733 10.24153 7.70652 0.78374 -0.008513 0.000698 -0.003780 11.98335 9.44315 0.84694 -0.001772 0.002118 0.000915 10.10015 11.47887 11.02606 0.010012 0.000949 -0.000683 8.36439 9.73193 10.92637 0.005697 0.002576 -0.001058 1.26502 11.84959 0.10593 -0.011538 0.000685 0.001844 1.82172 12.53597 2.43037 0.003252 -0.000467 -0.010423 11.01934 13.06813 3.24727 0.004594 0.001605 -0.004730 10.46262 12.28303 0.97067 0.013540 0.001453 0.003551 1.47595 1.84239 7.60456 -0.007157 -0.009207 -0.001663 10.86194 12.22133 7.70439 -0.007076 0.000902 0.000228 9.74303 1.10958 11.94335 0.006230 -0.001029 0.000849 9.10759 1.88633 0.72050 0.016999 -0.002635 -0.008301 13.23770 2.67285 1.63658 -0.015112 -0.003754 -0.003428 0.49361 1.85018 12.87284 -0.000745 -0.000156 0.010030 8.92796 4.06584 1.18073 0.001338 -0.001790 0.004898 7.01468 5.24683 2.22347 -0.007130 -0.002287 0.001732 8.45106 4.14057 6.12355 -0.007651 0.000746 -0.000875 10.35178 2.90286 5.07113 -0.005794 0.005678 -0.007152 7.23503 9.10059 7.21272 -0.006744 -0.003829 -0.004828 3.11126 6.15770 7.17122 -0.004490 0.002516 0.001936 1.10372 10.14548 9.29164 0.004590 -0.001213 -0.002960 13.35272 12.14707 9.93653 0.010630 -0.007496 -0.001005 3.58916 0.32287 11.54119 -0.010316 -0.000226 -0.000544 4.74565 11.66639 11.04095 -0.002481 0.003453 0.001673 13.16800 3.36788 11.21815 0.003934 -0.001891 -0.010450 11.44449 3.42564 9.42513 0.001825 0.005422 -0.000656 1.17595 4.99834 6.91270 -0.006181 -0.004127 -0.001706 2.91238 4.40483 8.57112 -0.004574 -0.003436 -0.004004 11.76878 7.28197 3.71679 -0.000551 0.001460 0.000615 9.69028 8.42590 8.22026 -0.000106 0.003080 -0.005777 7.75410 10.64977 2.45069 0.005616 -0.002812 0.004861 6.33568 12.54984 1.72979 0.003674 -0.003821 0.007794 7.82290 1.43602 5.00927 -0.004890 0.003189 -0.001766 9.25126 12.99889 5.73852 0.002448 0.000191 -0.000096 3.97933 2.72031 3.03519 0.005834 0.004097 0.010314 2.80828 3.46449 0.95644 0.005035 -0.002611 0.003398 5.84738 1.53441 12.04996 -0.004189 -0.003203 0.000480 7.03813 0.86324 0.62364 0.003912 -0.002626 -0.000671 11.20792 6.62375 10.33926 0.001116 -0.003136 0.000322 3.72925 2.87322 12.19682 -0.006850 0.000503 -0.002380 ----------------------------------------------------------------------------------- total drift: -0.007544 -0.059452 0.028622 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4468449584 eV energy without entropy= -1428.4954202431 energy(sigma->0) = -1428.46303672 d Force = 0.1905299E-04[-0.586E-05, 0.440E-04] d Energy = 0.1285182E-04 0.620E-05 d Force =-0.2729014E+00[-0.273E+00,-0.273E+00] d Ewald =-0.2729015E+00 0.317E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1485609E-03 (-0.2268303E-02) number of electron 692.0000075 magnetization augmentation part 29.5155215 magnetization free energy = -0.142844699535E+04 energy without entropy= -0.142849555071E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 2) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) :-0.4234979E-04 (-0.5235615E-04) number of electron 692.0000075 magnetization augmentation part 29.5156646 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8904 0.8904 free energy = -0.142844703770E+04 energy without entropy= -0.142849561202E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 3) --------------------------------------- eigenvalue-minimisations : 564 total energy-change (2. order) : 0.3292531E-05 (-0.1116217E-05) number of electron 692.0000075 magnetization augmentation part 29.5156646 magnetization free energy = -0.142844703440E+04 energy without entropy= -0.142849560116E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1082 2 -55.1912 3 -55.2105 4 -57.1282 5 -55.0509 6 -55.2575 7 -55.2732 8 -55.1586 9 -57.1981 10 -57.2185 11 -55.3136 12 -54.3934 13 -54.2746 14 -55.8253 15 -54.3304 16 -54.4458 17 -55.6383 18 -54.2175 19 -54.3181 20 -55.3601 21 -54.3745 22 -54.2096 23 -57.3814 24 -55.4909 25 -55.4862 26 -57.4216 27 -55.3893 28 -55.4964 29 -55.4619 30 -55.3092 31 -57.3592 32 -57.4086 33 -55.2785 34 -54.0795 35 -54.0309 36 -55.3909 37 -53.8393 38 -54.1014 39 -55.5353 40 -54.1023 41 -54.2681 42 -55.2150 43 -54.2292 44 -54.0894 45 -57.2681 46 -55.2945 47 -55.3724 48 -57.2568 49 -55.2396 50 -55.4444 51 -55.2167 52 -55.1616 53 -56.9034 54 -57.4547 55 -55.3328 56 -54.1675 57 -54.2544 58 -55.6605 59 -54.1405 60 -54.2328 61 -55.9367 62 -54.3386 63 -54.5150 64 -55.3605 65 -54.6257 66 -54.4688 67 -57.1720 68 -55.3504 69 -55.3530 70 -57.2390 71 -55.1961 72 -55.2973 73 -55.3407 74 -55.2718 75 -57.2788 76 -57.1333 77 -55.2660 78 -54.1315 79 -54.1842 80 -55.7106 81 -54.0963 82 -54.1467 83 -56.4162 84 -54.9847 85 -54.9823 86 -56.0011 87 -55.1465 88 -54.5849 89 -57.8320 90 -55.5628 91 -55.5675 92 -57.6758 93 -55.3741 94 -55.4034 95 -55.3844 96 -55.3658 97 -57.3105 98 -57.2544 99 -55.4079 100 -54.5037 101 -54.3894 102 -55.8214 103 -54.2721 104 -54.4799 105 -55.4191 106 -53.7475 107 -53.8112 108 -53.6069 109 -53.9372 110 -54.0058 111 -70.2357 112 -70.5749 113 -70.8640 114 -70.8278 115 -70.6448 116 -70.5262 117 -70.5492 118 -70.6504 119 -71.1440 120 -70.7609 121 -77.2219 122 -75.8031 123 -75.7735 124 -75.9003 125 -75.9560 126 -76.8196 127 -76.0564 128 -76.1440 129 -76.1051 130 -76.1157 131 -77.2614 132 -76.0496 133 -75.8938 134 -75.4868 135 -75.7249 136 -77.1574 137 -75.8014 138 -75.9759 139 -75.9662 140 -75.8414 141 -77.0882 142 -76.6572 143 -76.4027 144 -76.0264 145 -75.9454 146 -37.9109 147 -38.0670 148 -37.5808 149 -37.5904 150 -37.7117 151 -37.7219 152 -37.4408 153 -37.4721 154 -37.7169 155 -37.6123 156 -38.3665 157 -38.1702 158 -37.2380 159 -37.3699 160 -36.9152 161 -37.2381 162 -37.2888 163 -37.3826 164 -37.5371 165 -37.3986 166 -38.2443 167 -38.0781 168 -37.2059 169 -37.6745 170 -37.3698 171 -37.3959 172 -37.5751 173 -37.6780 174 -37.9900 175 -37.8216 176 -38.1414 177 -38.2296 178 -37.2313 179 -37.6418 180 -37.3341 181 -37.1605 182 -37.8269 183 -38.0688 184 -38.1501 185 -37.7091 186 -38.2912 187 -38.3274 188 -37.6649 189 -37.7023 190 -37.5593 191 -37.7767 192 -36.8405 193 -37.0063 194 -37.2955 195 -37.5408 196 -39.8218 197 -36.7724 E-fermi : -0.3465 XC(G=0): -7.3941 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9511 2.00000 2 -22.6412 2.00000 3 -22.6226 2.00000 4 -22.5863 2.00000 5 -22.5844 2.00000 6 -22.5380 2.00000 7 -22.5170 2.00000 8 -22.4949 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2.00000 59 -15.0315 2.00000 60 -14.9622 2.00000 61 -14.9461 2.00000 62 -14.7385 2.00000 63 -14.7071 2.00000 64 -14.6767 2.00000 65 -14.3780 2.00000 66 -14.2947 2.00000 67 -14.2450 2.00000 68 -14.1783 2.00000 69 -14.1508 2.00000 70 -14.1306 2.00000 71 -14.0421 2.00000 72 -13.9870 2.00000 73 -13.9424 2.00000 74 -13.9279 2.00000 75 -13.8801 2.00000 76 -13.8206 2.00000 77 -13.6654 2.00000 78 -13.6008 2.00000 79 -13.4445 2.00000 80 -13.3362 2.00000 81 -12.9976 2.00000 82 -12.8744 2.00000 83 -12.8453 2.00000 84 -12.7436 2.00000 85 -12.6140 2.00000 86 -12.5212 2.00000 87 -12.5084 2.00000 88 -12.4594 2.00000 89 -12.4010 2.00000 90 -12.2403 2.00000 91 -12.1298 2.00000 92 -11.9603 2.00000 93 -11.9253 2.00000 94 -11.6971 2.00000 95 -11.6608 2.00000 96 -11.5725 2.00000 97 -11.4191 2.00000 98 -11.4038 2.00000 99 -11.2771 2.00000 100 -11.1658 2.00000 101 -11.1259 2.00000 102 -11.0239 2.00000 103 -10.9980 2.00000 104 -10.9508 2.00000 105 -10.9317 2.00000 106 -10.8512 2.00000 107 -10.7904 2.00000 108 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-7.5818 2.00000 158 -7.5290 2.00000 159 -7.4867 2.00000 160 -7.3790 2.00000 161 -7.3463 2.00000 162 -7.3008 2.00000 163 -7.2551 2.00000 164 -7.1698 2.00000 165 -7.1501 2.00000 166 -7.1120 2.00000 167 -7.0976 2.00000 168 -7.0771 2.00000 169 -7.0734 2.00000 170 -7.0599 2.00000 171 -7.0071 2.00000 172 -6.9847 2.00000 173 -6.9716 2.00000 174 -6.9596 2.00000 175 -6.9199 2.00000 176 -6.8875 2.00000 177 -6.8658 2.00000 178 -6.8434 2.00000 179 -6.8082 2.00000 180 -6.7757 2.00000 181 -6.7665 2.00000 182 -6.7512 2.00000 183 -6.7004 2.00000 184 -6.6910 2.00000 185 -6.6419 2.00000 186 -6.6388 2.00000 187 -6.6162 2.00000 188 -6.5922 2.00000 189 -6.5410 2.00000 190 -6.5259 2.00000 191 -6.4728 2.00000 192 -6.4333 2.00000 193 -6.4122 2.00000 194 -6.3924 2.00000 195 -6.3515 2.00000 196 -6.3347 2.00000 197 -6.3289 2.00000 198 -6.3110 2.00000 199 -6.2908 2.00000 200 -6.2457 2.00000 201 -6.2261 2.00000 202 -6.1816 2.00000 203 -6.1468 2.00000 204 -6.1323 2.00000 205 -6.1020 2.00000 206 -6.0758 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 904.81754 904.81754 904.81754 Ewald -3904.32180 28.71308 -2993.77156 -181.37174 2236.02351 1115.75670 Hartree 5942.77696 9597.68618 6491.60535 -314.09611 1139.17304 210.32183 E(xc) -2773.01385 -2774.67283 -2772.38563 1.05173 5.74699 4.85810 Local -10680.50888-18356.48940-12192.97603 523.47860 -3304.95051 -1246.72710 n-local -1259.89747 -1259.13187 -1258.43991 -8.18425 -0.02388 -5.05031 augment 137.04764 139.31778 140.78860 -0.38922 2.32358 0.22637 Kinetic 11614.43037 11705.55368 11663.25978 -19.22067 -79.61899 -75.34862 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.6694950 -14.2058370 -17.1018528 1.2683363 -1.3262503 4.0369717 in kB -12.2983199 -9.3579354 -11.2656533 0.8355023 -0.8736525 2.6593097 external 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0.004130 0.010754 2.80828 3.46461 0.95649 0.005016 -0.002567 0.003588 5.84709 1.53422 12.04999 -0.003759 -0.003202 0.001124 7.03811 0.86330 0.62364 0.004006 -0.002859 -0.000480 11.20796 6.62362 10.33947 -0.001883 -0.004147 -0.002220 3.72898 2.87314 12.19676 -0.005820 -0.000272 -0.000840 ----------------------------------------------------------------------------------- total drift: -0.013327 -0.058935 0.029155 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4470344047 eV energy without entropy= -1428.4956011638 energy(sigma->0) = -1428.46322332 d Force = 0.1911279E-03[ 0.164E-03, 0.218E-03] d Energy = 0.1894464E-03 0.168E-05 d Force = 0.4379119E+00[ 0.438E+00, 0.438E+00] d Ewald = 0.4379117E+00 0.176E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000189 1 .order -0.000191 -0.000218 -0.000164 (g-gl).g = 0.196E-02 g.g = 0.172E-02 gl.gl = 0.138E-02 g(Force) = 0.172E-02 g(Stress)= 0.000E+00 ortho = 0.507E-04 gamma = 1.41648 trial = 0.12120 opt step = 0.48481 (harmonic = 0.49554) maximal distance =0.00211813 next E = -1428.447290 (d E = -0.00045) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.9720008E-04 (-0.2016883E-01) number of electron 692.0000075 magnetization augmentation part 29.5155850 magnetization free energy = -0.142844694050E+04 energy without entropy= -0.142849544891E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 2) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) :-0.3534832E-03 (-0.4461903E-03) number of electron 692.0000075 magnetization augmentation part 29.5161197 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9423 0.9423 free energy = -0.142844729398E+04 energy without entropy= -0.142849586937E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 3) --------------------------------------- eigenvalue-minimisations : 1076 total energy-change (2. order) : 0.2506150E-04 (-0.1213464E-04) number of electron 692.0000075 magnetization augmentation part 29.5157791 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4453 0.9923 1.8983 free energy = -0.142844726892E+04 energy without entropy= -0.142849583457E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 4) --------------------------------------- eigenvalue-minimisations : 964 total energy-change (2. order) :-0.4863687E-06 (-0.6005275E-05) number of electron 692.0000075 magnetization augmentation part 29.5157791 magnetization free energy = -0.142844726941E+04 energy without entropy= -0.142849581025E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1070 2 -55.1897 3 -55.2092 4 -57.1286 5 -55.0501 6 -55.2564 7 -55.2723 8 -55.1572 9 -57.1982 10 -57.2178 11 -55.3129 12 -54.3927 13 -54.2735 14 -55.8249 15 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occupancy for first ion, spin component: 1 9.126 -4.358 -0.451 -0.030 -0.313 -0.105 -0.003 -0.070 -4.358 2.233 0.285 0.051 0.240 0.067 0.003 0.046 -0.451 0.285 1.886 -0.200 0.247 0.204 -0.039 0.035 -0.030 0.051 -0.200 1.399 0.208 -0.039 0.119 0.027 -0.313 0.240 0.247 0.208 1.528 0.035 0.027 0.131 -0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006 -0.003 0.003 -0.039 0.119 0.027 -0.007 0.011 0.003 -0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 904.81754 904.81754 904.81754 Ewald -3906.97906 27.26468 -2990.97996 -180.03314 2235.55289 1116.59783 Hartree 5940.98044 9596.50365 6493.19483 -313.62492 1139.12912 210.57991 E(xc) -2773.02768 -2774.68427 -2772.38896 1.05538 5.74464 4.86053 Local -10676.14786-18353.87390-12197.24634 521.82876 -3304.49413 -1247.71260 n-local -1259.91760 -1259.14288 -1258.46430 -8.19316 -0.01973 -5.04942 augment 137.04417 139.31116 140.78591 -0.39135 2.32513 0.22441 Kinetic 11614.59685 11705.56168 11663.18306 -19.30255 -79.55170 -75.42269 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.6331883 -14.2423310 -17.0982062 1.3390142 -1.3137873 4.0779622 in kB -12.2744033 -9.3819754 -11.2632511 0.8820606 -0.8654426 2.6863118 external PRESSURE = -10.9732099 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 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----------------------------------------------------------------------------------------------- 0.896E+01 0.463E+01 0.600E+02 -.362E-12 -.118E-11 0.107E-12 -.895E+01 -.466E+01 -.600E+02 -.209E-01 -.221E-01 -.132E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.52993 5.98384 11.86748 0.009912 -0.009904 0.017107 0.29189 6.68208 12.46713 -0.001696 -0.000432 -0.001451 0.37952 7.95651 11.88880 -0.002146 -0.008305 -0.000407 12.70355 8.07196 10.85707 0.008446 -0.002832 0.008226 1.30336 8.89939 12.32449 0.000300 -0.004121 0.000925 2.11583 8.48305 13.37233 0.003130 -0.005142 0.009409 2.03987 7.20030 0.46326 0.004867 0.004292 0.008131 1.13188 6.24812 0.01663 -0.002415 0.000483 -0.000856 2.88626 7.17056 1.68350 0.000741 0.017369 -0.000771 3.00955 9.31303 0.74401 -0.005299 -0.010450 0.001800 3.64379 9.06893 3.11454 -0.011033 -0.004658 0.005514 4.57533 10.09539 3.25827 -0.012162 -0.016916 -0.004870 4.65580 10.80736 4.45583 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11.60843 -0.009472 0.011670 -0.009140 9.21440 8.56739 12.55528 0.010616 0.014633 -0.005181 10.21823 8.51291 0.05799 -0.007332 -0.001369 -0.002294 11.20838 9.48542 0.08328 -0.001872 0.003511 -0.005983 11.17831 10.53648 12.64151 0.003473 0.006939 -0.003552 10.14498 10.63433 11.70996 0.006623 -0.002732 -0.000850 9.16513 9.64837 11.66028 0.003838 0.002224 -0.002194 12.53043 11.97890 0.42228 0.009541 -0.005980 -0.003007 0.46643 12.10860 0.80039 -0.010504 0.003537 0.002209 0.78183 12.50410 2.10630 -0.007521 -0.005030 -0.013472 13.15208 12.80224 2.99559 0.014968 -0.002282 -0.008860 11.81891 12.77785 2.56415 -0.001459 -0.000952 -0.000758 11.50270 12.35256 1.29059 0.004295 -0.001706 -0.011443 12.49940 12.31888 5.28832 0.002248 -0.000734 -0.011999 12.54521 13.03754 6.56654 0.002350 -0.013213 -0.007457 0.19341 0.48945 6.50134 0.003893 0.002627 0.009355 0.68076 0.53975 5.07905 0.006013 0.003341 -0.002618 0.61208 1.17984 7.63554 0.004500 -0.004457 -0.008315 13.24807 0.97196 8.78482 0.009139 0.013177 -0.007649 12.08518 0.20704 8.75940 -0.002321 -0.003699 0.012798 11.72150 12.89353 7.67122 0.007458 0.012592 0.000537 11.39187 0.30971 10.05514 -0.005299 0.004719 0.004017 0.04752 1.49712 10.19925 -0.020110 -0.021018 0.003145 11.86065 1.47049 12.21498 0.006114 -0.008629 -0.010586 10.51290 1.48088 12.61780 -0.010582 0.007826 0.019434 10.15485 1.92445 0.41900 -0.010999 -0.002571 0.000641 11.13130 2.38874 1.30200 -0.009884 0.001461 -0.012056 12.47490 2.35570 0.92245 -0.008963 -0.000310 -0.000431 12.84038 1.88792 13.13447 0.011562 0.006995 0.012670 9.74210 3.38258 3.06205 -0.010359 0.000750 0.001584 8.79583 4.02725 2.25868 -0.002634 0.002615 -0.005231 7.72888 4.70919 2.84825 -0.010055 0.007489 0.008481 7.59654 4.75071 4.23417 0.006423 -0.005978 0.011203 8.54001 4.09148 5.03540 0.005278 -0.000537 -0.001033 9.60188 3.40654 4.45760 0.002569 0.000970 0.012846 5.36347 5.37887 5.40092 0.009093 0.009496 0.010497 5.09488 6.52045 6.35015 -0.008033 -0.013714 -0.010875 6.20552 7.37282 6.33633 -0.002778 0.009607 0.005475 7.14179 6.88443 5.30198 -0.003610 -0.003123 0.009794 6.35949 8.45033 7.20589 -0.001254 -0.014128 -0.015040 5.29552 8.65651 8.07159 0.001441 0.006790 0.006786 4.13994 7.87361 8.03524 0.002274 -0.007103 -0.005954 4.00699 6.77317 7.18583 -0.001166 -0.000976 -0.002290 3.14347 8.49571 8.95113 -0.000051 0.010149 0.000946 5.10295 9.75522 9.04822 -0.030097 -0.013785 -0.007064 3.04441 10.78574 10.02232 0.010126 -0.006063 0.004649 1.68198 10.94490 9.74788 0.008575 0.005752 0.004419 1.01873 12.11752 10.09710 -0.000463 0.016191 0.010903 1.72793 13.19423 10.63699 -0.008366 0.008952 -0.003435 3.05622 12.99267 11.02725 -0.022392 0.002076 -0.004201 3.70698 11.79144 10.74699 -0.000118 0.005307 0.001517 1.49365 3.64998 10.05093 0.004853 -0.007701 0.001835 0.09470 3.07033 10.20669 -0.007577 0.003586 0.000314 12.50052 3.59382 9.22020 0.012929 0.007786 -0.010270 12.89819 4.30022 8.13667 0.006176 -0.006506 0.006034 0.90342 4.52518 7.85633 -0.007986 -0.006447 -0.009616 1.86009 4.18765 8.75030 0.024534 0.002044 -0.004373 11.01242 5.86271 7.92452 0.001384 -0.001283 0.005918 10.81594 6.99378 7.01383 -0.000612 0.000289 -0.007563 11.45982 6.70727 5.80083 -0.010184 -0.004320 -0.001597 12.23766 5.45710 5.98493 0.018188 -0.014416 -0.011207 11.33878 7.53384 4.68672 -0.005281 0.003210 0.004934 10.58596 8.68314 4.90417 -0.005135 0.002617 -0.007312 10.06650 9.01715 6.15694 0.000731 -0.006204 -0.005525 10.13991 8.17973 7.25776 -0.004652 0.005251 -0.009711 9.29379 10.26710 6.03353 -0.001453 -0.006963 -0.002882 10.05392 9.66779 3.92591 -0.006159 0.000520 0.020946 8.57268 11.69788 4.15108 0.004051 0.003934 0.008444 7.77913 11.58821 3.00524 0.003582 0.001100 0.002987 6.98971 12.66200 2.59389 -0.007125 0.005198 -0.002668 6.99634 0.37812 3.34101 0.003078 0.004236 0.002505 7.83378 0.50039 4.45516 -0.000978 -0.000004 0.001132 8.62252 12.90774 4.85555 -0.001802 0.004475 -0.002018 5.55291 1.73762 1.94298 0.002622 -0.002612 0.007246 4.36654 2.46914 2.04729 0.009930 -0.003316 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0.009777 0.017351 0.001491 12.20614 11.48301 12.63632 -0.000186 0.000445 0.000684 7.71671 1.04287 10.20781 -0.003221 0.011955 0.003923 4.78863 3.82598 7.95864 -0.005888 -0.000412 -0.006201 9.70760 5.75291 13.29727 -0.010855 0.009553 -0.006868 6.44464 8.42298 11.38974 0.011621 -0.016510 0.003811 10.88759 2.76500 2.61449 0.018172 -0.004589 0.010071 11.89808 11.28045 5.04794 -0.000496 0.005910 0.005702 1.51215 1.27532 4.57908 -0.006270 -0.006486 -0.002611 10.28440 13.31398 10.30719 -0.015279 -0.009415 -0.002493 2.25674 3.72824 11.02024 0.001859 0.003628 -0.005541 1.23367 1.01608 10.83473 0.022217 -0.016858 0.005138 4.66188 4.43133 5.11458 -0.007962 0.000476 -0.000913 8.13372 7.44341 4.85467 0.005571 -0.002752 -0.003847 2.00565 8.09467 9.16701 -0.015458 -0.001499 0.003985 5.91482 10.59739 9.38341 0.011361 -0.001622 -0.003247 6.17412 1.45347 3.14616 0.000123 -0.000860 0.004598 10.45414 5.65334 9.00032 0.007441 0.012292 -0.000340 12.98453 4.89042 5.20627 -0.010503 0.008181 0.009963 8.74320 10.88660 6.94061 -0.006248 0.008489 0.002000 10.19565 9.68746 2.71841 0.001831 -0.000441 -0.009608 1.34480 9.90714 11.91744 0.001644 -0.000280 -0.000878 1.03551 5.26227 0.47197 -0.001709 -0.001045 0.004145 5.21351 10.36596 2.42052 0.005606 0.004291 -0.012512 5.36196 11.62917 4.55318 0.014780 0.009001 0.000177 2.19166 9.21433 6.19125 0.001574 -0.000147 -0.001842 2.05483 7.93834 4.05997 0.000590 0.011082 0.001384 6.47451 11.56658 6.70625 0.009076 -0.009903 -0.000465 7.49673 0.08883 7.71459 0.013455 -0.004687 0.002130 3.58764 1.72717 8.50158 0.001741 -0.002020 0.002444 2.55834 13.14751 7.50198 0.007530 0.004794 0.003852 5.34334 6.19358 9.67483 0.007001 0.001713 -0.002807 8.89360 3.30259 11.87722 -0.009925 0.008894 0.005424 10.24109 7.70771 0.78373 -0.007773 -0.006739 0.003538 11.98330 9.44364 0.84681 0.003206 0.002427 0.006786 10.10141 11.47846 11.02461 0.008887 -0.000954 0.002582 8.36546 9.73210 10.92540 0.001073 0.001003 -0.003472 1.26532 11.84968 0.10563 -0.002138 -0.000877 0.000674 1.82247 12.53605 2.42984 0.008797 -0.000061 -0.005143 11.02072 13.06826 3.24655 -0.003326 0.002642 -0.000687 10.46410 12.28345 0.97001 0.006399 0.000548 0.004229 1.47579 1.84225 7.60428 -0.000625 -0.004261 0.000603 10.86157 12.22227 7.70393 -0.003554 0.000616 -0.001485 9.74330 1.10919 11.94376 -0.001104 -0.002959 -0.001430 9.10818 1.88554 0.72091 0.016550 -0.001126 -0.007456 13.23712 2.67181 1.63627 0.000813 0.001948 0.003838 0.49341 1.84956 12.87280 -0.002981 -0.000842 0.008401 8.92782 4.06598 1.18116 0.004690 -0.004461 -0.009012 7.01434 5.24613 2.22297 -0.008755 -0.000254 -0.004969 8.45047 4.14044 6.12324 -0.010130 0.002796 -0.007107 10.35152 2.90362 5.07126 -0.010386 0.007057 -0.010171 7.23439 9.10007 7.21182 -0.007161 -0.002396 -0.001889 3.11011 6.15790 7.17105 0.000378 0.003735 0.000667 1.10404 10.14569 9.29229 -0.009031 -0.014023 -0.011160 13.35313 12.14732 9.93647 0.001123 -0.007310 -0.003178 3.58870 0.32260 11.54113 -0.003207 0.001086 0.002110 4.74519 11.66612 11.04176 -0.000685 -0.000546 -0.000580 13.16868 3.36768 11.21768 0.001105 0.001544 -0.003282 11.44446 3.42609 9.42552 -0.006553 0.002121 0.001524 1.17524 4.99717 6.91155 -0.005447 -0.004806 0.003554 2.91269 4.40432 8.56980 -0.018766 -0.008614 -0.000756 11.76885 7.28187 3.71675 -0.001768 0.000788 0.002064 9.69071 8.42578 8.22021 -0.002432 0.001387 0.000787 7.75377 10.65033 2.45140 0.004494 -0.006882 0.000702 6.33565 12.55013 1.73050 -0.000349 -0.003024 0.002353 7.82323 1.43639 5.00947 -0.005061 0.005176 -0.000872 9.25125 12.99942 5.73883 0.002156 -0.001612 -0.001208 3.97991 2.72176 3.03534 0.004222 0.003898 0.012735 2.80827 3.46498 0.95663 0.004623 -0.002508 0.004167 5.84621 1.53365 12.05010 -0.002687 -0.002791 0.003822 7.03804 0.86346 0.62363 0.003796 -0.003349 0.000012 11.20809 6.62323 10.34010 -0.011692 -0.007302 -0.010362 3.72817 2.87288 12.19655 -0.002234 -0.002582 0.004058 ----------------------------------------------------------------------------------- total drift: -0.014509 -0.051584 0.024593 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4472694053 eV energy without entropy= -1428.4958102544 energy(sigma->0) = -1428.46344969 d Force = 0.1951524E-03[-0.103E-03, 0.493E-03] d Energy = 0.2350006E-03-0.398E-04 d Force = 0.1314066E+01[ 0.131E+01, 0.131E+01] d Ewald = 0.1314067E+01-0.209E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1676836E-03 (-0.5047899E-02) number of electron 692.0000075 magnetization augmentation part 29.5154149 magnetization free energy = -0.142844743660E+04 energy without entropy= -0.142849593643E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 2) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) :-0.8805022E-04 (-0.1116482E-03) number of electron 692.0000075 magnetization augmentation part 29.5157517 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9167 0.9167 free energy = -0.142844752465E+04 energy without entropy= -0.142849603076E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 3) --------------------------------------- eigenvalue-minimisations : 796 total energy-change (2. order) : 0.6428629E-05 (-0.2778300E-05) number of electron 692.0000075 magnetization augmentation part 29.5157517 magnetization free energy = -0.142844751822E+04 energy without entropy= -0.142849601679E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1077 2 -55.1900 3 -55.2092 4 -57.1275 5 -55.0499 6 -55.2566 7 -55.2726 8 -55.1579 9 -57.1983 10 -57.2178 11 -55.3134 12 -54.3930 13 -54.2739 14 -55.8255 15 -54.3302 16 -54.4458 17 -55.6391 18 -54.2172 19 -54.3179 20 -55.3600 21 -54.3745 22 -54.2098 23 -57.3813 24 -55.4911 25 -55.4860 26 -57.4234 27 -55.3891 28 -55.4969 29 -55.4622 30 -55.3096 31 -57.3591 32 -57.4095 33 -55.2787 34 -54.0790 35 -54.0308 36 -55.3907 37 -53.8400 38 -54.1017 39 -55.5342 40 -54.1014 41 -54.2676 42 -55.2145 43 -54.2278 44 -54.0880 45 -57.2684 46 -55.2943 47 -55.3720 48 -57.2576 49 -55.2386 50 -55.4441 51 -55.2160 52 -55.1614 53 -56.9031 54 -57.4560 55 -55.3319 56 -54.1661 57 -54.2532 58 -55.6599 59 -54.1389 60 -54.2316 61 -55.9363 62 -54.3371 63 -54.5145 64 -55.3603 65 -54.6252 66 -54.4683 67 -57.1738 68 -55.3506 69 -55.3524 70 -57.2390 71 -55.1957 72 -55.2973 73 -55.3402 74 -55.2716 75 -57.2800 76 -57.1348 77 -55.2657 78 -54.1304 79 -54.1837 80 -55.7102 81 -54.0960 82 -54.1466 83 -56.4176 84 -54.9868 85 -54.9834 86 -56.0022 87 -55.1484 88 -54.5872 89 -57.8321 90 -55.5631 91 -55.5680 92 -57.6765 93 -55.3746 94 -55.4040 95 -55.3847 96 -55.3658 97 -57.3112 98 -57.2552 99 -55.4074 100 -54.5030 101 -54.3886 102 -55.8212 103 -54.2718 104 -54.4796 105 -55.4188 106 -53.7469 107 -53.8107 108 -53.6066 109 -53.9363 110 -54.0053 111 -70.2364 112 -70.5729 113 -70.8642 114 -70.8291 115 -70.6460 116 -70.5266 117 -70.5492 118 -70.6498 119 -71.1448 120 -70.7597 121 -77.2232 122 -75.8027 123 -75.7730 124 -75.9018 125 -75.9567 126 -76.8189 127 -76.0552 128 -76.1473 129 -76.1022 130 -76.1155 131 -77.2618 132 -76.0495 133 -75.8942 134 -75.4872 135 -75.7237 136 -77.1572 137 -75.8047 138 -75.9748 139 -75.9697 140 -75.8449 141 -77.0881 142 -76.6567 143 -76.4011 144 -76.0278 145 -75.9472 146 -37.9110 147 -38.0663 148 -37.5814 149 -37.5934 150 -37.7123 151 -37.7209 152 -37.4426 153 -37.4745 154 -37.7173 155 -37.6132 156 -38.3656 157 -38.1677 158 -37.2394 159 -37.3711 160 -36.9151 161 -37.2400 162 -37.2892 163 -37.3824 164 -37.5375 165 -37.3994 166 -38.2459 167 -38.0761 168 -37.2055 169 -37.6752 170 -37.3718 171 -37.3959 172 -37.5767 173 -37.6798 174 -37.9886 175 -37.8213 176 -38.1407 177 -38.2290 178 -37.2340 179 -37.6437 180 -37.3338 181 -37.1611 182 -37.8307 183 -38.0710 184 -38.1508 185 -37.7108 186 -38.2905 187 -38.3282 188 -37.6654 189 -37.7041 190 -37.5596 191 -37.7761 192 -36.8392 193 -37.0061 194 -37.2934 195 -37.5393 196 -39.8249 197 -36.7704 E-fermi : -0.3463 XC(G=0): -7.3941 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band 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13.33083 13.01719 4.39328 0.008449 0.006486 0.009281 12.21540 1.05476 10.89859 0.024752 0.011474 -0.021838 6.67259 5.63035 4.88862 0.004780 0.013890 -0.014976 3.74661 9.66106 9.48876 0.004899 -0.006738 -0.002114 11.97835 5.02486 7.32973 -0.010985 -0.003860 -0.003660 9.26486 10.57886 4.67078 -0.000236 -0.004234 0.004081 3.76191 11.09633 6.72388 -0.002619 0.006594 0.011432 12.10549 4.86142 12.11268 -0.008564 -0.003953 0.002267 12.46097 8.97735 10.07227 -0.004892 -0.003860 -0.003583 3.08130 6.24146 2.45224 0.001446 0.006698 0.006233 3.31846 10.48534 0.60197 0.008952 0.007373 0.000055 12.20648 11.48305 12.63602 0.002701 0.001018 0.000887 7.71634 1.04289 10.20862 -0.005517 0.011148 0.006371 4.78904 3.82619 7.95837 -0.001086 -0.002574 -0.006481 9.70744 5.75310 13.29775 -0.007906 0.008333 -0.001158 6.44481 8.42317 11.38965 0.006343 -0.007738 0.001553 10.88770 2.76513 2.61454 0.016387 -0.003203 0.007667 11.89832 11.28050 5.04787 -0.000155 0.003161 0.003832 1.51248 1.27531 4.57905 -0.001741 -0.005675 -0.004935 10.28418 13.31422 10.30689 -0.012524 -0.004969 -0.002025 2.25712 3.72849 11.02002 -0.005214 0.003612 -0.012737 1.23375 1.01610 10.83474 0.018376 -0.013515 0.004669 4.66136 4.43140 5.11422 -0.004035 0.008629 -0.001634 8.13361 7.44355 4.85450 -0.004836 -0.007359 -0.001605 2.00533 8.09436 9.16723 -0.012109 -0.000302 0.006047 5.91478 10.59732 9.38334 0.002022 -0.008991 -0.005239 6.17423 1.45374 3.14622 0.001332 0.000926 0.006518 10.45418 5.65342 9.00035 0.007551 0.011126 0.000103 12.98428 4.89021 5.20595 -0.008525 0.003571 0.005823 8.74340 10.88676 6.94077 -0.003703 0.007087 0.000048 10.19571 9.68765 2.71838 0.001181 0.000217 0.001480 1.34486 9.90680 11.91737 0.001354 -0.000072 -0.001066 1.03541 5.26208 0.47221 -0.001870 0.000150 0.003709 5.21357 10.36582 2.42059 0.004118 0.004063 -0.009358 5.36205 11.62894 4.55329 0.014210 0.008857 0.000814 2.19147 9.21457 6.19115 0.000542 -0.000672 -0.001372 2.05454 7.93865 4.05996 -0.000040 0.010123 0.000361 6.47444 11.56660 6.70655 0.008228 -0.009153 -0.000117 7.49689 0.08871 7.71478 0.011599 -0.005338 0.001960 3.58797 1.72718 8.50177 0.001096 -0.001037 0.003283 2.55859 13.14763 7.50228 0.005288 0.004835 0.003965 5.34376 6.19365 9.67446 0.006946 0.002208 -0.002780 8.89334 3.30280 11.87797 -0.010309 0.009093 0.005492 10.24086 7.70808 0.78376 -0.007827 -0.007144 0.004490 11.98331 9.44383 0.84683 0.002360 0.002843 0.006188 10.10194 11.47830 11.02411 0.008536 -0.001806 0.003203 8.36586 9.73217 10.92501 0.000439 0.000403 -0.003924 1.26540 11.84971 0.10552 -0.000418 -0.000765 0.001871 1.82283 12.53607 2.42960 0.005697 -0.000309 -0.005679 11.02119 13.06834 3.24628 -0.005368 0.002883 0.000311 10.46470 12.28361 0.96981 0.002092 -0.000137 0.002856 1.47572 1.84216 7.60419 0.002777 -0.001853 0.000745 10.86140 12.22261 7.70375 0.000867 0.003467 -0.002135 9.74339 1.10902 11.94389 -0.002626 -0.002562 0.000294 9.10855 1.88524 0.72098 0.008122 -0.001058 -0.004637 13.23692 2.67145 1.63620 0.003634 0.003146 0.005083 0.49332 1.84932 12.87287 0.000300 -0.000856 0.007667 8.92781 4.06599 1.18123 0.005236 -0.005189 -0.012396 7.01414 5.24588 2.22274 -0.008970 0.000194 -0.005624 8.45016 4.14042 6.12306 -0.010733 0.003520 -0.007535 10.35133 2.90396 5.07121 -0.007118 0.004289 -0.006784 7.23409 9.09986 7.21148 -0.007095 -0.002625 -0.001936 3.10970 6.15801 7.17099 0.000892 0.003739 0.000302 1.10408 10.14563 9.29242 -0.009166 -0.011362 -0.009793 13.35330 12.14734 9.93642 -0.002129 -0.006551 -0.003685 3.58850 0.32251 11.54113 -0.003106 -0.000472 0.001453 4.74502 11.66602 11.04205 0.000183 -0.001171 -0.000846 13.16894 3.36762 11.21748 -0.000739 0.003114 0.000464 11.44438 3.42628 9.42568 -0.003420 0.002360 0.000497 1.17494 4.99670 6.91117 -0.004884 -0.003951 0.002511 2.91262 4.40406 8.56931 -0.011252 -0.007959 -0.002024 11.76886 7.28184 3.71676 -0.002748 0.000807 0.003690 9.69085 8.42575 8.22020 -0.002470 0.000596 0.000941 7.75369 10.65047 2.45166 0.004176 -0.006325 0.000474 6.33563 12.55021 1.73078 -0.003237 -0.002430 -0.001124 7.82330 1.43657 5.00953 -0.004862 0.004784 -0.000909 9.25126 12.99960 5.73893 0.001458 -0.001748 -0.001981 3.98016 2.72232 3.03552 0.005680 0.002837 0.008367 2.80830 3.46514 0.95673 0.003087 -0.001410 0.004284 5.84576 1.53334 12.05019 -0.001722 -0.003287 0.002303 7.03804 0.86351 0.62363 0.000536 -0.001681 0.000274 11.20804 6.62298 10.34030 -0.010376 -0.006613 -0.009857 3.72775 2.87273 12.19649 -0.000628 -0.003812 0.006582 ----------------------------------------------------------------------------------- total drift: -0.018180 -0.050774 0.019235 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4475182241 eV energy without entropy= -1428.4960167866 energy(sigma->0) = -1428.46368441 d Force = 0.2315494E-03[ 0.198E-03, 0.265E-03] d Energy = 0.2488189E-03-0.173E-04 d Force = 0.6105193E+00[ 0.611E+00, 0.610E+00] d Ewald = 0.6105193E+00-0.214E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000249 1 .order -0.000232 -0.000265 -0.000198 (g-gl).g = 0.156E-02 g.g = 0.162E-02 gl.gl = 0.172E-02 g(Force) = 0.162E-02 g(Stress)= 0.000E+00 ortho =-0.284E-03 gamma = 0.90471 trial = 0.19392 opt step = 0.76969 (harmonic = 0.76969) maximal distance =0.00318802 next E = -1428.447795 (d E = -0.00053) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.5752825E-03 (-0.4404890E-01) number of electron 692.0000076 magnetization augmentation part 29.5147470 magnetization free energy = -0.142844694937E+04 energy without entropy= -0.142849528165E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 2) --------------------------------------- eigenvalue-minimisations : 996 total energy-change (2. order) :-0.7298600E-03 (-0.9453435E-03) number of electron 692.0000076 magnetization augmentation part 29.5156484 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9419 0.9419 free energy = -0.142844767923E+04 energy without entropy= -0.142849603383E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 3) --------------------------------------- eigenvalue-minimisations : 1076 total energy-change (2. order) : 0.5613499E-04 (-0.2629108E-04) number of electron 692.0000076 magnetization augmentation part 29.5152964 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4601 0.9696 1.9506 free energy = -0.142844762310E+04 energy without entropy= -0.142849596010E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 4) --------------------------------------- eigenvalue-minimisations : 996 total energy-change (2. order) :-0.1884735E-05 (-0.1427423E-04) number of electron 692.0000076 magnetization augmentation part 29.5148087 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3941 2.2950 0.9436 0.9436 free energy = -0.142844762498E+04 energy without entropy= -0.142849589696E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 5) --------------------------------------- eigenvalue-minimisations : 708 total energy-change (2. order) :-0.1211229E-06 (-0.2256513E-05) number of electron 692.0000076 magnetization augmentation part 29.5148087 magnetization free energy = -0.142844762510E+04 energy without entropy= -0.142849587874E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1073 2 -55.1899 3 -55.2091 4 -57.1263 5 -55.0509 6 -55.2574 7 -55.2732 8 -55.1581 9 -57.1988 10 -57.2193 11 -55.3156 12 -54.3952 13 -54.2759 14 -55.8276 15 -54.3320 16 -54.4473 17 -55.6398 18 -54.2174 19 -54.3182 20 -55.3603 21 -54.3750 22 -54.2100 23 -57.3812 24 -55.4906 25 -55.4850 26 -57.4251 27 -55.3881 28 -55.4968 29 -55.4616 30 -55.3089 31 -57.3586 32 -57.4090 33 -55.2768 34 -54.0774 35 -54.0302 36 -55.3897 37 -53.8393 38 -54.1005 39 -55.5329 40 -54.0997 41 -54.2669 42 -55.2140 43 -54.2272 44 -54.0870 45 -57.2688 46 -55.2934 47 -55.3707 48 -57.2577 49 -55.2368 50 -55.4438 51 -55.2150 52 -55.1612 53 -56.9049 54 -57.4578 55 -55.3315 56 -54.1651 57 -54.2507 58 -55.6578 59 -54.1366 60 -54.2303 61 -55.9352 62 -54.3359 63 -54.5139 64 -55.3597 65 -54.6247 66 -54.4677 67 -57.1755 68 -55.3524 69 -55.3531 70 -57.2395 71 -55.1970 72 -55.2992 73 -55.3408 74 -55.2722 75 -57.2824 76 -57.1373 77 -55.2655 78 -54.1303 79 -54.1825 80 -55.7091 81 -54.0951 82 -54.1466 83 -56.4194 84 -54.9893 85 -54.9843 86 -56.0025 87 -55.1503 88 -54.5890 89 -57.8316 90 -55.5620 91 -55.5669 92 -57.6775 93 -55.3741 94 -55.4039 95 -55.3841 96 -55.3649 97 -57.3117 98 -57.2553 99 -55.4071 100 -54.5030 101 -54.3879 102 -55.8207 103 -54.2709 104 -54.4792 105 -55.4177 106 -53.7459 107 -53.8095 108 -53.6054 109 -53.9349 110 -54.0047 111 -70.2354 112 -70.5745 113 -70.8656 114 -70.8245 115 -70.6469 116 -70.5303 117 -70.5501 118 -70.6539 119 -71.1436 120 -70.7604 121 -77.2257 122 -75.8041 123 -75.7699 124 -75.9015 125 -75.9566 126 -76.8175 127 -76.0546 128 -76.1485 129 -76.1036 130 -76.1175 131 -77.2585 132 -76.0495 133 -75.8958 134 -75.4891 135 -75.7234 136 -77.1569 137 -75.8066 138 -75.9719 139 -75.9731 140 -75.8442 141 -77.0870 142 -76.6567 143 -76.4042 144 -76.0280 145 -75.9447 146 -37.9122 147 -38.0650 148 -37.5808 149 -37.5940 150 -37.7137 151 -37.7238 152 -37.4411 153 -37.4737 154 -37.7191 155 -37.6150 156 -38.3646 157 -38.1667 158 -37.2404 159 -37.3693 160 -36.9137 161 -37.2409 162 -37.2876 163 -37.3791 164 -37.5392 165 -37.4020 166 -38.2475 167 -38.0709 168 -37.2033 169 -37.6806 170 -37.3724 171 -37.3979 172 -37.5785 173 -37.6809 174 -37.9884 175 -37.8259 176 -38.1409 177 -38.2285 178 -37.2320 179 -37.6451 180 -37.3315 181 -37.1614 182 -37.8356 183 -38.0703 184 -38.1530 185 -37.7184 186 -38.2881 187 -38.3272 188 -37.6652 189 -37.7073 190 -37.5588 191 -37.7746 192 -36.8339 193 -37.0064 194 -37.2932 195 -37.5352 196 -39.8227 197 -36.7670 E-fermi : -0.3460 XC(G=0): -7.3941 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9483 2.00000 2 -22.6401 2.00000 3 -22.6262 2.00000 4 -22.5848 2.00000 5 -22.5807 2.00000 6 -22.5352 2.00000 7 -22.5176 2.00000 8 -22.4936 2.00000 9 -22.4228 2.00000 10 -22.3991 2.00000 11 -22.3497 2.00000 12 -22.3454 2.00000 13 -22.3081 2.00000 14 -22.2368 2.00000 15 -22.1841 2.00000 16 -22.0590 2.00000 17 -22.0475 2.00000 18 -21.9350 2.00000 19 -21.8855 2.00000 20 -21.8469 2.00000 21 -21.8370 2.00000 22 -21.8078 2.00000 23 -21.7566 2.00000 24 -21.6973 2.00000 25 -21.4531 2.00000 26 -20.2407 2.00000 27 -19.9119 2.00000 28 -19.8444 2.00000 29 -19.8353 2.00000 30 -19.7351 2.00000 31 -19.6976 2.00000 32 -19.6832 2.00000 33 -19.6528 2.00000 34 -19.6123 2.00000 35 -19.3437 2.00000 36 -18.1257 2.00000 37 -18.0567 2.00000 38 -17.9316 2.00000 39 -17.8908 2.00000 40 -17.7063 2.00000 41 -17.2448 2.00000 42 -17.0898 2.00000 43 -17.0739 2.00000 44 -16.9341 2.00000 45 -16.8598 2.00000 46 -16.8036 2.00000 47 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146 -8.0987 2.00000 147 -8.0621 2.00000 148 -8.0337 2.00000 149 -7.9717 2.00000 150 -7.8613 2.00000 151 -7.8203 2.00000 152 -7.8035 2.00000 153 -7.7541 2.00000 154 -7.7378 2.00000 155 -7.6679 2.00000 156 -7.6262 2.00000 157 -7.5820 2.00000 158 -7.5281 2.00000 159 -7.4866 2.00000 160 -7.3786 2.00000 161 -7.3461 2.00000 162 -7.3015 2.00000 163 -7.2563 2.00000 164 -7.1698 2.00000 165 -7.1504 2.00000 166 -7.1125 2.00000 167 -7.0969 2.00000 168 -7.0765 2.00000 169 -7.0717 2.00000 170 -7.0586 2.00000 171 -7.0063 2.00000 172 -6.9845 2.00000 173 -6.9714 2.00000 174 -6.9582 2.00000 175 -6.9198 2.00000 176 -6.8883 2.00000 177 -6.8653 2.00000 178 -6.8438 2.00000 179 -6.8090 2.00000 180 -6.7761 2.00000 181 -6.7665 2.00000 182 -6.7514 2.00000 183 -6.7003 2.00000 184 -6.6919 2.00000 185 -6.6424 2.00000 186 -6.6390 2.00000 187 -6.6159 2.00000 188 -6.5924 2.00000 189 -6.5413 2.00000 190 -6.5259 2.00000 191 -6.4731 2.00000 192 -6.4336 2.00000 193 -6.4128 2.00000 194 -6.3929 2.00000 195 -6.3519 2.00000 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-------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.142 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011 13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015 -0.001 -0.001 -4.303 0.005 -0.003 8.418 -0.008 0.004 -0.002 -0.003 0.005 -4.289 0.002 -0.008 8.397 -0.004 -0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.393 0.004 0.006 8.418 -0.008 0.004 -18.606 0.013 -0.004 0.007 0.009 -0.008 8.397 -0.004 0.013 -18.573 0.011 0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.565 total augmentation occupancy for first ion, spin component: 1 9.128 -4.359 -0.452 -0.028 -0.313 -0.105 -0.003 -0.070 -4.359 2.233 0.286 0.050 0.240 0.067 0.003 0.046 -0.452 0.286 1.886 -0.200 0.248 0.204 -0.039 0.035 -0.028 0.050 -0.200 1.399 0.208 -0.039 0.119 0.027 -0.313 0.240 0.248 0.208 1.529 0.035 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0.012329 -0.004055 9.74366 1.10852 11.94428 -0.007353 -0.001001 0.004935 9.10964 1.88436 0.72120 -0.018424 -0.000377 0.003834 13.23632 2.67040 1.63598 0.012141 0.007181 0.008809 0.49302 1.84863 12.87306 0.010653 -0.000509 0.005134 8.92778 4.06602 1.18144 0.006949 -0.007196 -0.023082 7.01354 5.24512 2.22207 -0.010090 0.002584 -0.008198 8.44924 4.14035 6.12253 -0.012059 0.005747 -0.009316 10.35076 2.90497 5.07107 0.002482 -0.003818 0.003164 7.23320 9.09923 7.21046 -0.007895 -0.003946 -0.001346 3.10848 6.15833 7.17082 0.002230 0.002899 -0.000595 1.10418 10.14546 9.29280 -0.009651 -0.003529 -0.006336 13.35377 12.14740 9.93627 -0.012668 -0.004494 -0.005306 3.58791 0.32225 11.54112 -0.002749 -0.005239 -0.000768 4.74452 11.66572 11.04291 0.002704 -0.002283 -0.002189 13.16970 3.36745 11.21688 -0.006268 0.007875 0.011447 11.44416 3.42682 9.42614 0.006361 0.003003 -0.002331 1.17403 4.99531 6.91003 -0.003095 -0.000584 -0.000143 2.91243 4.40328 8.56787 0.012098 -0.004734 -0.005576 11.76889 7.28176 3.71678 -0.005548 0.001357 0.008576 9.69124 8.42565 8.22016 -0.002315 -0.001596 0.001171 7.75347 10.65088 2.45243 0.003325 -0.003760 -0.000099 6.33559 12.55044 1.73161 -0.011650 -0.000926 -0.011838 7.82351 1.43710 5.00972 -0.004459 0.004150 -0.000821 9.25131 13.00012 5.73923 -0.000486 -0.002275 -0.004304 3.98091 2.72398 3.03603 0.009668 -0.000956 -0.005104 2.80842 3.46561 0.95705 -0.001799 0.001732 0.004599 5.84443 1.53244 12.05044 0.001519 -0.004070 -0.001811 7.03804 0.86365 0.62362 -0.010321 0.004001 0.000850 11.20790 6.62222 10.34092 -0.006270 -0.004116 -0.008377 3.72653 2.87229 12.19631 0.004723 -0.007125 0.014008 ----------------------------------------------------------------------------------- total drift: -0.015451 -0.062912 0.023273 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4476251011 eV energy without entropy= -1428.4958787429 energy(sigma->0) = -1428.46370965 d Force = 0.8842195E-04[-0.412E-03, 0.588E-03] d Energy = 0.1068770E-03-0.185E-04 d Force = 0.1813447E+01[ 0.181E+01, 0.181E+01] d Ewald = 0.1813448E+01-0.689E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.3768069E-04 (-0.7474981E-02) number of electron 692.0000076 magnetization augmentation part 29.5154186 magnetization free energy = -0.142844758730E+04 energy without entropy= -0.142849587259E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 2) --------------------------------------- eigenvalue-minimisations : 996 total energy-change (2. order) :-0.1219344E-03 (-0.1610681E-03) number of electron 692.0000076 magnetization augmentation part 29.5151046 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9154 0.9154 free energy = -0.142844770923E+04 energy without entropy= -0.142849596899E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 3) --------------------------------------- eigenvalue-minimisations : 956 total energy-change (2. order) : 0.1104731E-04 (-0.4476923E-05) number of electron 692.0000076 magnetization augmentation part 29.5152123 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4379 0.9841 1.8917 free energy = -0.142844769819E+04 energy without entropy= -0.142849594679E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 4) --------------------------------------- eigenvalue-minimisations : 644 total energy-change (2. order) : 0.1259003E-05 (-0.2394029E-05) number of electron 692.0000076 magnetization augmentation part 29.5152123 magnetization free energy = -0.142844769693E+04 energy without entropy= -0.142849594383E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1076 2 -55.1902 3 -55.2093 4 -57.1267 5 -55.0505 6 -55.2573 7 -55.2732 8 -55.1583 9 -57.1990 10 -57.2188 11 -55.3158 12 -54.3951 13 -54.2760 14 -55.8280 15 -54.3324 16 -54.4477 17 -55.6405 18 -54.2181 19 -54.3188 20 -55.3610 21 -54.3754 22 -54.2106 23 -57.3812 24 -55.4905 25 -55.4853 26 -57.4242 27 -55.3884 28 -55.4966 29 -55.4617 30 -55.3091 31 -57.3586 32 -57.4092 33 -55.2772 34 -54.0777 35 -54.0299 36 -55.3898 37 -53.8392 38 -54.1006 39 -55.5332 40 -54.1004 41 -54.2672 42 -55.2139 43 -54.2271 44 -54.0870 45 -57.2685 46 -55.2937 47 -55.3713 48 -57.2577 49 -55.2378 50 -55.4439 51 -55.2153 52 -55.1610 53 -56.9037 54 -57.4570 55 -55.3312 56 -54.1652 57 -54.2517 58 -55.6585 59 -54.1374 60 -54.2307 61 -55.9355 62 -54.3364 63 -54.5142 64 -55.3600 65 -54.6248 66 -54.4678 67 -57.1747 68 -55.3517 69 -55.3530 70 -57.2391 71 -55.1964 72 -55.2984 73 -55.3409 74 -55.2723 75 -57.2818 76 -57.1364 77 -55.2664 78 -54.1309 79 -54.1836 80 -55.7104 81 -54.0960 82 -54.1471 83 -56.4182 84 -54.9881 85 -54.9840 86 -56.0027 87 -55.1494 88 -54.5882 89 -57.8318 90 -55.5624 91 -55.5674 92 -57.6772 93 -55.3742 94 -55.4038 95 -55.3842 96 -55.3651 97 -57.3111 98 -57.2548 99 -55.4070 100 -54.5026 101 -54.3880 102 -55.8208 103 -54.2712 104 -54.4793 105 -55.4177 106 -53.7458 107 -53.8095 108 -53.6054 109 -53.9348 110 -54.0042 111 -70.2356 112 -70.5741 113 -70.8650 114 -70.8260 115 -70.6466 116 -70.5285 117 -70.5496 118 -70.6528 119 -71.1441 120 -70.7596 121 -77.2262 122 -75.8041 123 -75.7705 124 -75.9023 125 -75.9567 126 -76.8186 127 -76.0549 128 -76.1478 129 -76.1030 130 -76.1168 131 -77.2595 132 -76.0491 133 -75.8956 134 -75.4880 135 -75.7234 136 -77.1576 137 -75.8065 138 -75.9728 139 -75.9729 140 -75.8444 141 -77.0877 142 -76.6566 143 -76.4033 144 -76.0278 145 -75.9452 146 -37.9122 147 -38.0653 148 -37.5820 149 -37.5947 150 -37.7142 151 -37.7236 152 -37.4425 153 -37.4744 154 -37.7189 155 -37.6151 156 -38.3649 157 -38.1669 158 -37.2398 159 -37.3696 160 -36.9137 161 -37.2401 162 -37.2878 163 -37.3800 164 -37.5386 165 -37.4009 166 -38.2468 167 -38.0731 168 -37.2039 169 -37.6780 170 -37.3719 171 -37.3968 172 -37.5774 173 -37.6801 174 -37.9885 175 -37.8240 176 -38.1415 177 -38.2289 178 -37.2332 179 -37.6448 180 -37.3329 181 -37.1617 182 -37.8336 183 -38.0707 184 -38.1522 185 -37.7153 186 -38.2890 187 -38.3276 188 -37.6654 189 -37.7059 190 -37.5587 191 -37.7749 192 -36.8355 193 -37.0055 194 -37.2929 195 -37.5364 196 -39.8235 197 -36.7678 E-fermi : -0.3458 XC(G=0): -7.3941 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9482 2.00000 2 -22.6405 2.00000 3 -22.6265 2.00000 4 -22.5849 2.00000 5 -22.5827 2.00000 6 -22.5345 2.00000 7 -22.5174 2.00000 8 -22.4941 2.00000 9 -22.4215 2.00000 10 -22.3987 2.00000 11 -22.3510 2.00000 12 -22.3475 2.00000 13 -22.3088 2.00000 14 -22.2376 2.00000 15 -22.1843 2.00000 16 -22.0590 2.00000 17 -22.0456 2.00000 18 -21.9363 2.00000 19 -21.8845 2.00000 20 -21.8485 2.00000 21 -21.8383 2.00000 22 -21.8095 2.00000 23 -21.7564 2.00000 24 -21.6979 2.00000 25 -21.4551 2.00000 26 -20.2408 2.00000 27 -19.9117 2.00000 28 -19.8454 2.00000 29 -19.8356 2.00000 30 -19.7337 2.00000 31 -19.6961 2.00000 32 -19.6836 2.00000 33 -19.6529 2.00000 34 -19.6119 2.00000 35 -19.3438 2.00000 36 -18.1258 2.00000 37 -18.0571 2.00000 38 -17.9318 2.00000 39 -17.8910 2.00000 40 -17.7062 2.00000 41 -17.2445 2.00000 42 -17.0896 2.00000 43 -17.0738 2.00000 44 -16.9338 2.00000 45 -16.8595 2.00000 46 -16.8033 2.00000 47 -16.7233 2.00000 48 -16.6459 2.00000 49 -16.5482 2.00000 50 -16.3565 2.00000 51 -15.9799 2.00000 52 -15.9091 2.00000 53 -15.8155 2.00000 54 -15.7088 2.00000 55 -15.5784 2.00000 56 -15.3215 2.00000 57 -15.2367 2.00000 58 -15.2070 2.00000 59 -15.0305 2.00000 60 -14.9622 2.00000 61 -14.9463 2.00000 62 -14.7392 2.00000 63 -14.7073 2.00000 64 -14.6777 2.00000 65 -14.3791 2.00000 66 -14.2946 2.00000 67 -14.2458 2.00000 68 -14.1805 2.00000 69 -14.1514 2.00000 70 -14.1322 2.00000 71 -14.0436 2.00000 72 -13.9882 2.00000 73 -13.9429 2.00000 74 -13.9281 2.00000 75 -13.8801 2.00000 76 -13.8203 2.00000 77 -13.6658 2.00000 78 -13.5967 2.00000 79 -13.4453 2.00000 80 -13.3369 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-3.7650 2.00000 280 -3.6579 2.00000 281 -3.5568 2.00000 282 -3.5163 2.00000 283 -3.4108 2.00000 284 -3.3982 2.00000 285 -3.3697 2.00000 286 -3.3579 2.00000 287 -3.2194 2.00000 288 -3.0910 2.00000 289 -3.0124 2.00000 290 -2.9393 2.00000 291 -2.8894 2.00000 292 -2.8600 2.00000 293 -2.8259 2.00000 294 -2.8213 2.00000 295 -2.8030 2.00000 296 -2.7668 2.00000 297 -2.7360 2.00000 298 -2.7043 2.00000 299 -2.6963 2.00000 300 -2.6331 2.00000 301 -2.5885 2.00000 302 -2.5812 2.00000 303 -2.5534 2.00000 304 -2.5143 2.00000 305 -2.4658 2.00000 306 -2.4463 2.00000 307 -2.4254 2.00000 308 -2.3420 2.00000 309 -2.3281 2.00000 310 -2.3265 2.00000 311 -2.3053 2.00000 312 -2.2770 2.00000 313 -2.2553 2.00000 314 -2.2389 2.00000 315 -2.1890 2.00000 316 -2.1676 2.00000 317 -2.1388 2.00000 318 -2.0269 2.00000 319 -1.9418 2.00000 320 -1.8937 2.00000 321 -1.8529 2.00000 322 -1.8180 2.00000 323 -1.8043 2.00000 324 -1.7684 2.00000 325 -1.7596 2.00000 326 -1.7438 2.00000 327 -1.7289 2.00000 328 -1.6987 2.00000 329 -1.6417 2.00000 330 -1.5995 2.00000 331 -1.5917 2.00000 332 -1.5179 2.00000 333 -1.5035 2.00000 334 -1.4545 2.00000 335 -1.4485 2.00000 336 -1.4251 2.00000 337 -1.4027 2.00000 338 -1.3640 2.00000 339 -1.3484 2.00000 340 -1.2760 2.00000 341 -1.1596 2.00000 342 -0.8489 2.00216 343 -0.6773 2.04089 344 -0.5972 2.07061 345 -0.5047 1.97725 346 -0.4828 1.90909 347 0.5316 -0.00000 348 0.6351 -0.00000 349 0.8323 -0.00000 350 0.8932 -0.00000 351 1.0711 -0.00000 352 1.1920 -0.00000 353 1.6479 -0.00000 354 1.6731 -0.00000 355 1.8222 -0.00000 356 1.8438 -0.00000 357 1.8943 -0.00000 358 1.9597 -0.00000 359 1.9743 -0.00000 360 2.1611 -0.00000 361 2.2237 -0.00000 362 2.7307 -0.00000 363 2.9699 -0.00000 364 3.0674 -0.00000 365 3.0799 -0.00000 366 3.1238 -0.00000 367 3.2192 -0.00000 368 3.2411 -0.00000 369 3.2769 -0.00000 370 3.3568 -0.00000 371 3.3708 -0.00000 372 3.4117 -0.00000 373 3.4369 -0.00000 374 3.5286 -0.00000 375 3.5997 -0.00000 376 3.6031 -0.00000 377 3.6424 -0.00000 378 3.6664 -0.00000 379 3.7443 -0.00000 380 3.8328 -0.00000 381 3.8691 -0.00000 382 4.0447 -0.00000 383 4.1223 -0.00000 384 4.2327 -0.00000 385 4.4568 -0.00000 386 4.6137 -0.00000 387 4.6491 -0.00000 388 4.6777 -0.00000 389 4.7030 -0.00000 390 4.7223 -0.00000 391 4.7790 -0.00000 392 4.8062 -0.00000 393 4.8522 -0.00000 394 4.8795 -0.00000 395 4.9231 -0.00000 396 4.9943 0.00000 397 5.0136 0.00000 398 5.0394 0.00000 399 5.0584 0.00000 400 5.0860 0.00000 401 5.1081 0.00000 402 5.1523 0.00000 403 5.1601 0.00000 404 5.1887 0.00000 405 5.2766 0.00000 406 5.3112 0.00000 407 5.4451 0.00000 408 5.4860 0.00000 409 5.5395 0.00000 410 5.5990 0.00000 411 5.6731 0.00000 412 5.7443 0.00000 413 5.7752 0.00000 414 5.8679 0.00000 415 5.9450 0.00000 416 6.0192 0.00000 417 6.0591 0.00000 418 6.1530 0.00000 419 6.2138 0.00000 420 6.2470 0.00000 421 6.2884 0.00000 422 6.3469 0.00000 423 6.3939 0.00000 424 6.4272 0.00000 425 6.4403 0.00000 426 6.4984 0.00000 427 6.5811 0.00000 428 6.6353 0.00000 429 6.6610 0.00000 430 6.7413 0.00000 431 6.7666 0.00000 432 6.7871 0.00000 433 6.8012 0.00000 434 6.8560 0.00000 435 6.8636 0.00000 436 6.9163 0.00000 437 6.9504 0.00000 438 6.9829 0.00000 439 7.0053 0.00000 440 7.0547 0.00000 441 7.0735 0.00000 442 7.0956 0.00000 443 7.1446 0.00000 444 7.2010 0.00000 445 7.2078 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.142 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011 13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015 -0.001 -0.001 -4.303 0.005 -0.003 8.419 -0.008 0.004 -0.002 -0.003 0.005 -4.289 0.002 -0.008 8.397 -0.004 -0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.393 0.004 0.006 8.419 -0.008 0.004 -18.606 0.013 -0.004 0.007 0.009 -0.008 8.397 -0.004 0.013 -18.573 0.011 0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.565 total augmentation occupancy for first ion, spin component: 1 9.128 -4.359 -0.451 -0.028 -0.313 -0.105 -0.003 -0.070 -4.359 2.233 0.286 0.050 0.240 0.067 0.003 0.046 -0.451 0.286 1.886 -0.200 0.248 0.204 -0.039 0.035 -0.028 0.050 -0.200 1.399 0.208 -0.039 0.119 0.027 -0.313 0.240 0.248 0.208 1.529 0.035 0.027 0.131 -0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006 -0.003 0.003 -0.039 0.119 0.027 -0.007 0.011 0.003 -0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 904.81754 904.81754 904.81754 Ewald -3910.37138 25.60802 -2987.60843 -178.59235 2235.49551 1117.44741 Hartree 5938.61209 9595.14175 6495.22604 -313.01610 1139.24018 211.20561 E(xc) -2773.03384 -2774.68761 -2772.38290 1.06011 5.74338 4.86152 Local -10670.46661-18350.86140-12202.54399 519.87056 -3304.55419 -1249.17242 n-local -1259.93568 -1259.15575 -1258.48383 -8.19659 -0.01508 -5.04758 augment 137.03930 139.30929 140.78768 -0.39459 2.32723 0.21992 Kinetic 11614.74177 11705.61619 11663.13603 -19.44080 -79.52044 -75.46209 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.5968062 -14.2119684 -17.0518634 1.2902554 -1.2834025 4.0523640 in kB -12.2504370 -9.3619744 -11.2327233 0.8499412 -0.8454270 2.6694492 external PRESSURE = -10.9483782 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 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----------------------------------------------------------------------------------------------- 0.886E+01 0.469E+01 0.600E+02 -.492E-12 -.433E-12 0.156E-11 -.889E+01 -.476E+01 -.600E+02 0.185E-01 0.169E-01 -.519E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.52989 5.98308 11.86835 0.003467 0.002033 0.006703 0.29160 6.68151 12.46755 0.005460 -0.008351 0.009248 0.37934 7.95564 11.88911 0.005976 0.001030 0.001904 12.70384 8.07104 10.85760 -0.003500 0.012270 -0.009453 1.30321 8.89860 12.32458 0.002602 -0.007954 0.004018 2.11567 8.48243 13.37265 -0.002299 0.003904 -0.000316 2.03958 7.20002 0.46381 -0.002679 -0.008857 0.009718 1.13150 6.24763 0.01712 0.003836 0.004185 0.005569 2.88580 7.17054 1.68413 0.002241 0.005877 0.004342 3.00947 9.31260 0.74374 0.005963 0.008936 0.004349 3.64373 9.06928 3.11473 -0.023893 -0.020470 -0.005774 4.57525 10.09527 3.25876 -0.000885 -0.009635 -0.017452 4.65548 10.80709 4.45634 0.008989 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4476969274 eV energy without entropy= -1428.4959438304 energy(sigma->0) = -1428.46377923 d Force = 0.6770372E-04[-0.340E-04, 0.169E-03] d Energy = 0.7182624E-04-0.412E-05 d Force =-0.7465081E+00[-0.746E+00,-0.747E+00] d Ewald =-0.7465084E+00 0.364E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1887625E-03 (-0.8991475E-02) number of electron 692.0000077 magnetization augmentation part 29.5151683 magnetization free energy = -0.142844788695E+04 energy without entropy= -0.142849610814E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 2) --------------------------------------- eigenvalue-minimisations : 996 total energy-change (2. order) :-0.1568026E-03 (-0.1993885E-03) number of electron 692.0000077 magnetization augmentation part 29.5156137 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9311 0.9311 free energy = -0.142844804375E+04 energy without entropy= -0.142849634454E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 3) --------------------------------------- eigenvalue-minimisations : 980 total energy-change (2. order) : 0.1235680E-04 (-0.5099326E-05) number of electron 692.0000077 magnetization augmentation part 29.5155130 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4557 1.0020 1.9094 free energy = -0.142844803139E+04 energy without entropy= -0.142849631707E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 4) --------------------------------------- eigenvalue-minimisations : 700 total energy-change (2. order) : 0.7587514E-06 (-0.2579956E-05) number of electron 692.0000077 magnetization augmentation part 29.5155130 magnetization free energy = -0.142844803064E+04 energy without entropy= -0.142849635465E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1070 2 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0.011562 0.000536 0.002392 5.09352 6.52020 6.34912 -0.006051 -0.004635 -0.004262 6.20452 7.37251 6.33546 -0.015027 -0.007563 -0.005359 7.14109 6.88430 5.30102 -0.006291 -0.001861 0.011626 6.35828 8.44950 7.20483 -0.009522 0.007534 0.007245 5.29434 8.65638 8.07112 0.002083 -0.006347 -0.003387 4.13864 7.87340 8.03491 0.003555 -0.002793 -0.001655 4.00572 6.77312 7.18528 0.001754 -0.003265 -0.008031 3.14207 8.49522 8.95174 -0.001983 -0.008774 -0.013597 5.10196 9.75472 9.04809 -0.005958 -0.005030 -0.011415 3.04424 10.78500 10.02248 0.003785 0.007697 0.011034 1.68190 10.94509 9.74856 0.000716 -0.005650 -0.006686 1.01897 12.11826 10.09711 -0.005741 -0.010541 0.002703 1.72770 13.19467 10.63691 -0.000494 0.001788 -0.004693 3.05561 12.99220 11.02690 -0.000575 0.004529 0.006715 3.70661 11.79084 10.74705 0.000541 0.012935 0.006178 1.49440 3.65022 10.05036 0.003259 -0.011538 -0.017847 0.09502 3.07063 10.20610 0.002921 -0.004759 0.001705 12.50049 3.59378 9.21988 0.002722 0.002443 0.004975 12.89799 4.29953 8.13632 0.002888 0.004305 -0.009090 0.90308 4.52416 7.85545 0.003409 -0.012230 -0.007648 1.86071 4.18643 8.74870 -0.014679 0.003389 -0.000059 11.01230 5.86224 7.92438 0.002962 0.002868 -0.003496 10.81556 6.99288 7.01334 -0.005846 0.002416 -0.000331 11.45911 6.70616 5.80043 -0.008442 -0.002895 -0.007578 12.23716 5.45580 5.98392 -0.005189 0.006657 0.009218 11.33812 7.53323 4.68678 -0.003390 0.005713 -0.006516 10.58528 8.68265 4.90407 -0.004045 0.000800 -0.006962 10.06579 9.01635 6.15683 -0.002534 0.005916 -0.007518 10.13968 8.17899 7.25746 -0.004597 0.002360 -0.003868 9.29372 10.26713 6.03387 -0.001980 -0.005658 0.004718 10.05383 9.66802 3.92622 -0.004811 -0.000133 0.002242 8.57271 11.69856 4.15162 0.003163 -0.002570 0.006297 7.77887 11.58905 3.00591 0.005362 -0.002441 0.004337 6.98945 12.66299 2.59450 0.002220 -0.005014 0.004868 6.99641 0.37903 3.34154 0.002364 0.003301 -0.000304 7.83393 0.50107 4.45552 -0.001686 0.003223 0.003554 8.62239 12.90834 4.85601 0.005228 0.004373 0.002428 5.55319 1.73838 1.94355 0.000267 -0.001523 -0.004344 4.36706 2.47020 2.04752 -0.001177 0.004657 0.005174 3.72492 2.87838 0.88113 0.003774 -0.002596 0.005904 4.24627 2.55024 13.09683 -0.001983 0.000790 0.002908 5.42875 1.81512 13.01756 -0.003178 -0.003717 0.001487 6.10229 1.41613 0.70047 0.001715 -0.000239 -0.005567 11.99089 6.87497 10.95175 -0.004415 -0.006834 0.001168 3.38662 8.48928 1.84104 0.002558 0.002064 0.000732 6.16540 2.14923 8.83489 -0.001638 0.004735 -0.006889 8.35410 7.44854 12.36788 -0.004316 -0.003992 -0.001506 13.33163 13.01748 4.39332 0.008120 -0.000216 -0.011125 12.21587 1.05512 10.89782 -0.008404 0.001866 0.003828 6.67220 5.63032 4.88778 -0.010482 0.012501 -0.007417 3.74603 9.66053 9.48865 0.000255 -0.001248 0.006272 11.97794 5.02430 7.32934 -0.001372 -0.011424 -0.001541 9.26489 10.57905 4.67110 -0.002581 -0.000147 0.003224 3.76185 11.09646 6.72453 -0.007854 -0.002632 0.002994 12.10508 4.86082 12.11404 -0.006188 -0.001714 -0.000066 12.46120 8.97656 10.07286 -0.004777 -0.001001 -0.006136 3.08091 6.24145 2.45304 0.001275 0.011371 0.003882 3.31953 10.48475 0.60097 0.002439 -0.005840 0.003979 12.20756 11.48321 12.63512 0.002487 0.000220 0.003568 7.71518 1.04307 10.21106 -0.001815 0.003600 0.005009 4.79030 3.82672 7.95751 0.008978 -0.011308 0.003208 9.70694 5.75372 13.29921 0.005188 0.002489 0.007438 6.44525 8.42381 11.38936 0.000241 -0.000579 0.000030 10.88819 2.76548 2.61473 0.003269 0.000942 0.003056 11.89902 11.28066 5.04771 -0.002139 0.000375 0.000248 1.51350 1.27527 4.57882 -0.002448 -0.006381 -0.005131 10.28348 13.31493 10.30600 0.003485 0.003301 0.001114 2.25801 3.72926 11.01906 -0.001289 0.003040 -0.000797 1.23413 1.01606 10.83481 0.002977 -0.000001 0.001288 4.65984 4.43178 5.11315 0.005795 0.012537 -0.000217 8.13299 7.44374 4.85405 0.001946 -0.004467 -0.003752 2.00424 8.09348 9.16798 0.011661 0.012297 0.002027 5.91447 10.59685 9.38304 -0.011332 -0.016102 -0.005688 6.17458 1.45456 3.14655 0.000430 0.002970 0.007062 10.45438 5.65375 9.00045 0.006698 0.006320 0.003483 12.98352 4.88955 5.20498 0.002685 -0.005258 -0.000249 8.74395 10.88728 6.94122 -0.000022 -0.001168 -0.007340 10.19587 9.68822 2.71853 0.000241 -0.000176 0.007733 1.34506 9.90580 11.91714 0.000327 -0.002978 -0.000152 1.03510 5.26155 0.47294 -0.001886 0.003551 0.002322 5.21373 10.36547 2.42077 -0.000102 0.002693 -0.002146 5.36246 11.62836 4.55362 0.009861 0.005222 0.001159 2.19090 9.21524 6.19082 -0.002135 -0.002472 -0.000100 2.05369 7.93964 4.05990 -0.003581 0.005169 -0.001348 6.47432 11.56657 6.70744 0.005744 -0.007102 0.000145 7.49746 0.08829 7.71537 0.004526 -0.006508 0.000950 3.58894 1.72722 8.50239 -0.001752 0.001190 0.004344 2.55935 13.14806 7.50319 -0.001779 0.004881 0.003785 5.34509 6.19387 9.67335 0.003858 0.006127 -0.003611 8.89248 3.30353 11.88023 -0.007089 0.005522 0.006402 10.24009 7.70908 0.78392 -0.006836 -0.003894 0.003674 11.98335 9.44446 0.84694 -0.002172 0.003851 0.002105 10.10360 11.47780 11.02269 0.006604 0.000185 0.002075 8.36702 9.73237 10.92383 0.000209 -0.000329 -0.003338 1.26569 11.84978 0.10526 0.007432 -0.001943 -0.000047 1.82388 12.53615 2.42882 0.002862 -0.000755 -0.005174 11.02246 13.06859 3.24552 -0.007662 0.002125 -0.000007 10.46639 12.28405 0.96923 -0.006227 -0.001605 0.000195 1.47564 1.84193 7.60392 0.013339 0.005789 0.001025 10.86102 12.22371 7.70318 0.009750 0.008457 -0.003689 9.74359 1.10851 11.94431 -0.007259 -0.002129 0.001595 9.10954 1.88436 0.72121 -0.017966 -0.000537 0.003755 13.23643 2.67047 1.63606 0.009123 0.006328 0.007733 0.49310 1.84863 12.87313 0.008055 -0.000567 0.005141 8.92786 4.06594 1.18122 0.005096 -0.006475 -0.016444 7.01343 5.24515 2.22199 -0.007953 0.000911 -0.004901 8.44911 4.14041 6.12244 -0.010506 0.004724 -0.003642 10.35075 2.90495 5.07106 0.001199 -0.002669 0.001723 7.23312 9.09920 7.21045 -0.004385 -0.000664 -0.000868 3.10851 6.15837 7.17082 0.000836 0.001404 -0.001021 1.10407 10.14538 9.29271 -0.006739 -0.001170 -0.004694 13.35367 12.14733 9.93622 -0.009016 -0.004407 -0.004457 3.58788 0.32222 11.54112 -0.002060 -0.003321 0.000408 4.74454 11.66570 11.04288 0.000089 -0.000660 -0.002261 13.16965 3.36752 11.21697 -0.004718 0.006101 0.008055 11.44419 3.42685 9.42612 0.002576 0.002013 -0.000731 1.17399 4.99530 6.91005 -0.001943 -0.002624 0.002555 2.91246 4.40322 8.56784 0.004350 -0.005388 -0.006056 11.76884 7.28177 3.71685 -0.004120 0.001046 0.004339 9.69121 8.42564 8.22018 -0.001777 -0.001629 -0.000600 7.75351 10.65082 2.45243 0.003114 -0.002131 0.000677 6.33549 12.55042 1.73151 -0.006887 -0.000551 -0.005650 7.82346 1.43715 5.00971 -0.004309 0.004481 -0.000336 9.25131 13.00009 5.73919 0.001122 -0.001410 -0.001657 3.98100 2.72397 3.03603 0.007988 0.000243 -0.002328 2.80842 3.46561 0.95710 0.000842 0.000074 0.004165 5.84445 1.53240 12.05044 0.001078 -0.004040 -0.001848 7.03797 0.86366 0.62363 -0.008665 0.003041 0.000156 11.20781 6.62217 10.34081 -0.001813 -0.003793 -0.004275 3.72657 2.87222 12.19644 0.001879 -0.005321 0.010137 ----------------------------------------------------------------------------------- total drift: -0.011414 -0.060675 0.022950 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4480306360 eV energy without entropy= -1428.4963546475 energy(sigma->0) = -1428.46413864 d Force = 0.3307375E-03[ 0.203E-03, 0.459E-03] d Energy = 0.3337086E-03-0.297E-05 d Force = 0.5114530E+00[ 0.512E+00, 0.511E+00] d Ewald = 0.5114534E+00-0.407E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000334 1 .order -0.000331 -0.000459 -0.000203 (g-gl).g = 0.157E-02 g.g = 0.178E-02 gl.gl = 0.162E-02 g(Force) = 0.178E-02 g(Stress)= 0.000E+00 ortho = 0.143E-03 gamma = 0.96579 trial = 0.23879 opt step = 0.42812 (harmonic = 0.42812) maximal distance =0.00186733 next E = -1428.448108 (d E = -0.00041) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.3169319E-04 (-0.5685673E-02) number of electron 692.0000078 magnetization augmentation part 29.5152708 magnetization free energy = -0.142844806309E+04 energy without entropy= -0.142849636056E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 2) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) :-0.1007857E-03 (-0.1277472E-03) number of electron 692.0000078 magnetization augmentation part 29.5157167 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9412 0.9412 free energy = -0.142844816387E+04 energy without entropy= -0.142849654228E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 3) --------------------------------------- eigenvalue-minimisations : 836 total energy-change (2. order) : 0.7333176E-05 (-0.3086368E-05) number of electron 692.0000078 magnetization augmentation part 29.5157167 magnetization free energy = -0.142844815654E+04 energy without entropy= -0.142849652338E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1069 2 -55.1904 3 -55.2089 4 -57.1262 5 -55.0499 6 -55.2573 7 -55.2730 8 -55.1583 9 -57.1987 10 -57.2201 11 -55.3157 12 -54.3951 13 -54.2763 14 -55.8277 15 -54.3320 16 -54.4469 17 -55.6400 18 -54.2176 19 -54.3187 20 -55.3604 21 -54.3747 22 -54.2098 23 -57.3818 24 -55.4910 25 -55.4859 26 -57.4238 27 -55.3887 28 -55.4971 29 -55.4623 30 -55.3095 31 -57.3600 32 -57.4082 33 -55.2775 34 -54.0780 35 -54.0307 36 -55.3907 37 -53.8400 38 -54.1011 39 -55.5333 40 -54.1004 41 -54.2677 42 -55.2150 43 -54.2275 44 -54.0870 45 -57.2687 46 -55.2935 47 -55.3715 48 -57.2575 49 -55.2377 50 -55.4441 51 -55.2154 52 -55.1609 53 -56.9051 54 -57.4569 55 -55.3315 56 -54.1656 57 -54.2511 58 -55.6573 59 -54.1366 60 -54.2304 61 -55.9344 62 -54.3363 63 -54.5137 64 -55.3590 65 -54.6239 66 -54.4671 67 -57.1744 68 -55.3510 69 -55.3519 70 -57.2397 71 -55.1954 72 -55.2974 73 -55.3405 74 -55.2720 75 -57.2814 76 -57.1363 77 -55.2648 78 -54.1298 79 -54.1819 80 -55.7090 81 -54.0940 82 -54.1461 83 -56.4202 84 -54.9865 85 -54.9832 86 -56.0014 87 -55.1477 88 -54.5867 89 -57.8324 90 -55.5622 91 -55.5672 92 -57.6779 93 -55.3740 94 -55.4039 95 -55.3846 96 -55.3652 97 -57.3111 98 -57.2557 99 -55.4072 100 -54.5031 101 -54.3884 102 -55.8213 103 -54.2714 104 -54.4793 105 -55.4183 106 -53.7465 107 -53.8100 108 -53.6065 109 -53.9354 110 -54.0052 111 -70.2331 112 -70.5747 113 -70.8649 114 -70.8255 115 -70.6474 116 -70.5300 117 -70.5464 118 -70.6539 119 -71.1444 120 -70.7599 121 -77.2263 122 -75.8019 123 -75.7728 124 -75.9009 125 -75.9592 126 -76.8198 127 -76.0564 128 -76.1462 129 -76.1058 130 -76.1147 131 -77.2574 132 -76.0501 133 -75.8929 134 -75.4898 135 -75.7294 136 -77.1587 137 -75.8060 138 -75.9775 139 -75.9690 140 -75.8458 141 -77.0895 142 -76.6581 143 -76.4045 144 -76.0264 145 -75.9473 146 -37.9092 147 -38.0648 148 -37.5812 149 -37.5921 150 -37.7138 151 -37.7253 152 -37.4412 153 -37.4728 154 -37.7186 155 -37.6151 156 -38.3670 157 -38.1699 158 -37.2379 159 -37.3676 160 -36.9168 161 -37.2395 162 -37.2909 163 -37.3825 164 -37.5367 165 -37.4001 166 -38.2490 167 -38.0719 168 -37.2048 169 -37.6830 170 -37.3712 171 -37.3979 172 -37.5763 173 -37.6792 174 -37.9901 175 -37.8246 176 -38.1423 177 -38.2293 178 -37.2293 179 -37.6438 180 -37.3314 181 -37.1598 182 -37.8328 183 -38.0703 184 -38.1496 185 -37.7152 186 -38.2894 187 -38.3262 188 -37.6638 189 -37.7044 190 -37.5597 191 -37.7757 192 -36.8347 193 -37.0050 194 -37.2936 195 -37.5347 196 -39.8184 197 -36.7703 E-fermi : -0.3468 XC(G=0): -7.3941 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9496 2.00000 2 -22.6419 2.00000 3 -22.6260 2.00000 4 -22.5839 2.00000 5 -22.5779 2.00000 6 -22.5343 2.00000 7 -22.5190 2.00000 8 -22.4946 2.00000 9 -22.4237 2.00000 10 -22.3987 2.00000 11 -22.3542 2.00000 12 -22.3510 2.00000 13 -22.3061 2.00000 14 -22.2385 2.00000 15 -22.1835 2.00000 16 -22.0591 2.00000 17 -22.0454 2.00000 18 -21.9373 2.00000 19 -21.8817 2.00000 20 -21.8496 2.00000 21 -21.8361 2.00000 22 -21.8136 2.00000 23 -21.7557 2.00000 24 -21.6991 2.00000 25 -21.4698 2.00000 26 -20.2416 2.00000 27 -19.9116 2.00000 28 -19.8445 2.00000 29 -19.8356 2.00000 30 -19.7354 2.00000 31 -19.6980 2.00000 32 -19.6850 2.00000 33 -19.6527 2.00000 34 -19.6120 2.00000 35 -19.3416 2.00000 36 -18.1255 2.00000 37 -18.0573 2.00000 38 -17.9312 2.00000 39 -17.8895 2.00000 40 -17.7064 2.00000 41 -17.2437 2.00000 42 -17.0894 2.00000 43 -17.0736 2.00000 44 -16.9335 2.00000 45 -16.8598 2.00000 46 -16.8035 2.00000 47 -16.7226 2.00000 48 -16.6460 2.00000 49 -16.5487 2.00000 50 -16.3566 2.00000 51 -15.9797 2.00000 52 -15.9095 2.00000 53 -15.8154 2.00000 54 -15.7089 2.00000 55 -15.5783 2.00000 56 -15.3216 2.00000 57 -15.2363 2.00000 58 -15.2070 2.00000 59 -15.0287 2.00000 60 -14.9624 2.00000 61 -14.9462 2.00000 62 -14.7388 2.00000 63 -14.7070 2.00000 64 -14.6771 2.00000 65 -14.3793 2.00000 66 -14.2945 2.00000 67 -14.2461 2.00000 68 -14.1796 2.00000 69 -14.1514 2.00000 70 -14.1312 2.00000 71 -14.0430 2.00000 72 -13.9871 2.00000 73 -13.9421 2.00000 74 -13.9264 2.00000 75 -13.8804 2.00000 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4.88932 5.20467 0.003542 -0.007794 -0.001561 8.74411 10.88747 6.94135 0.003603 -0.005078 -0.010640 10.19591 9.68841 2.71870 0.001227 0.000904 -0.000681 1.34512 9.90548 11.91706 0.000117 -0.005107 0.000509 1.03499 5.26139 0.47320 -0.001820 0.005079 0.001934 5.21379 10.36537 2.42081 -0.000862 0.001886 -0.001266 5.36266 11.62822 4.55373 0.007633 0.002810 0.000927 2.19071 9.21545 6.19071 -0.002887 -0.002848 0.000083 2.05342 7.94000 4.05987 -0.005683 0.003048 -0.001354 6.47432 11.56652 6.70773 0.005041 -0.006803 0.000280 7.49769 0.08811 7.71557 0.001273 -0.006604 0.000900 3.58925 1.72723 8.50262 -0.002695 0.001387 0.004516 2.55960 13.14822 7.50350 -0.004013 0.004607 0.003897 5.34555 6.19396 9.67298 0.001889 0.008705 -0.004725 8.89214 3.30381 11.88098 -0.004505 0.002564 0.007712 10.23980 7.70936 0.78400 -0.006115 -0.000822 0.002192 11.98337 9.44467 0.84701 -0.004463 0.004334 -0.000151 10.10418 11.47762 11.02226 0.006240 0.002329 0.000051 8.36739 9.73244 10.92342 0.001505 -0.000269 -0.002542 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-0.003244 0.000684 4.74440 11.66559 11.04314 -0.001122 0.000216 -0.002633 13.16986 3.36752 11.21684 -0.005270 0.006321 0.008953 11.44414 3.42705 9.42626 0.002688 0.001483 -0.000292 1.17367 4.99484 6.90970 -0.000461 -0.003455 0.003957 2.91243 4.40291 8.56735 0.005678 -0.005129 -0.007786 11.76881 7.28175 3.71692 -0.003934 0.001019 0.002618 9.69132 8.42561 8.22018 -0.001337 -0.002356 -0.001849 7.75347 10.65091 2.45267 0.002630 -0.000144 0.001088 6.33540 12.55048 1.73171 -0.006127 0.000219 -0.004281 7.82348 1.43736 5.00976 -0.003958 0.004521 0.000167 9.25133 13.00024 5.73925 0.001673 -0.000802 -0.000433 3.98131 2.72451 3.03620 0.007973 0.000191 -0.004365 2.80846 3.46576 0.95724 0.001523 -0.000224 0.003967 5.84402 1.53208 12.05052 0.001697 -0.004348 -0.003147 7.03792 0.86372 0.62363 -0.010465 0.004044 -0.000230 11.20769 6.62188 10.34092 0.002742 -0.002823 -0.000779 3.72620 2.87203 12.19648 0.001235 -0.004932 0.009366 ----------------------------------------------------------------------------------- total drift: -0.018644 -0.070652 0.018491 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4481565404 eV energy without entropy= -1428.4965233773 energy(sigma->0) = -1428.46427882 d Force = 0.1158314E-03[ 0.709E-04, 0.161E-03] d Energy = 0.1259045E-03-0.101E-04 d Force = 0.4055998E+00[ 0.406E+00, 0.406E+00] d Ewald = 0.4055994E+00 0.438E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.4783809E-03 (-0.2250763E-01) number of electron 692.0000080 magnetization augmentation part 29.5152791 magnetization free energy = -0.142844768549E+04 energy without entropy= -0.142849607778E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 2) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) :-0.3806183E-03 (-0.4905414E-03) number of electron 692.0000080 magnetization augmentation part 29.5160784 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9713 0.9713 free energy = -0.142844806611E+04 energy without entropy= -0.142849657330E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 3) --------------------------------------- eigenvalue-minimisations : 1060 total energy-change (2. order) : 0.2824475E-04 (-0.1321603E-04) number of electron 692.0000080 magnetization augmentation part 29.5159111 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4679 1.0022 1.9336 free energy = -0.142844803787E+04 energy without entropy= -0.142849654883E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 4) --------------------------------------- eigenvalue-minimisations : 996 total energy-change (2. order) :-0.6424889E-06 (-0.6695561E-05) number of electron 692.0000080 magnetization augmentation part 29.5159111 magnetization free energy = -0.142844803851E+04 energy without entropy= -0.142849661710E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1059 2 -55.1898 3 -55.2082 4 -57.1259 5 -55.0496 6 -55.2571 7 -55.2725 8 -55.1574 9 -57.1975 10 -57.2211 11 -55.3152 12 -54.3954 13 -54.2769 14 -55.8274 15 -54.3311 16 -54.4459 17 -55.6392 18 -54.2171 19 -54.3185 20 -55.3601 21 -54.3742 22 -54.2089 23 -57.3820 24 -55.4910 25 -55.4865 26 -57.4241 27 -55.3892 28 -55.4979 29 -55.4631 30 -55.3098 31 -57.3611 32 -57.4079 33 -55.2778 34 -54.0790 35 -54.0319 36 -55.3915 37 -53.8405 38 -54.1016 39 -55.5330 40 -54.0998 41 -54.2677 42 -55.2157 43 -54.2291 44 -54.0881 45 -57.2695 46 -55.2936 47 -55.3716 48 -57.2568 49 -55.2373 50 -55.4443 51 -55.2155 52 -55.1612 53 -56.9071 54 -57.4567 55 -55.3319 56 -54.1665 57 -54.2509 58 -55.6562 59 -54.1365 60 -54.2306 61 -55.9338 62 -54.3364 63 -54.5131 64 -55.3580 65 -54.6231 66 -54.4666 67 -57.1729 68 -55.3495 69 -55.3509 70 -57.2390 71 -55.1950 72 -55.2962 73 -55.3399 74 -55.2706 75 -57.2805 76 -57.1359 77 -55.2626 78 -54.1285 79 -54.1798 80 -55.7065 81 -54.0917 82 -54.1446 83 -56.4211 84 -54.9855 85 -54.9828 86 -56.0007 87 -55.1454 88 -54.5842 89 -57.8330 90 -55.5624 91 -55.5675 92 -57.6784 93 -55.3743 94 -55.4042 95 -55.3853 96 -55.3658 97 -57.3113 98 -57.2565 99 -55.4085 100 -54.5046 101 -54.3900 102 -55.8226 103 -54.2718 104 -54.4794 105 -55.4202 106 -53.7480 107 -53.8108 108 -53.6082 109 -53.9366 110 -54.0074 111 -70.2316 112 -70.5746 113 -70.8652 114 -70.8251 115 -70.6478 116 -70.5319 117 -70.5435 118 -70.6537 119 -71.1446 120 -70.7606 121 -77.2246 122 -75.7992 123 -75.7756 124 -75.8992 125 -75.9610 126 -76.8177 127 -76.0576 128 -76.1457 129 -76.1078 130 -76.1130 131 -77.2552 132 -76.0514 133 -75.8902 134 -75.4912 135 -75.7352 136 -77.1574 137 -75.8046 138 -75.9816 139 -75.9638 140 -75.8474 141 -77.0908 142 -76.6596 143 -76.4052 144 -76.0255 145 -75.9499 146 -37.9078 147 -38.0631 148 -37.5808 149 -37.5900 150 -37.7127 151 -37.7263 152 -37.4402 153 -37.4706 154 -37.7184 155 -37.6156 156 -38.3687 157 -38.1725 158 -37.2378 159 -37.3663 160 -36.9187 161 -37.2392 162 -37.2923 163 -37.3834 164 -37.5375 165 -37.4016 166 -38.2501 167 -38.0717 168 -37.2058 169 -37.6876 170 -37.3714 171 -37.3994 172 -37.5752 173 -37.6777 174 -37.9920 175 -37.8260 176 -38.1442 177 -38.2276 178 -37.2253 179 -37.6423 180 -37.3302 181 -37.1580 182 -37.8323 183 -38.0697 184 -38.1469 185 -37.7143 186 -38.2898 187 -38.3256 188 -37.6640 189 -37.7044 190 -37.5598 191 -37.7758 192 -36.8338 193 -37.0045 194 -37.2950 195 -37.5344 196 -39.8139 197 -36.7727 E-fermi : -0.3480 XC(G=0): -7.3941 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9509 2.00000 2 -22.6422 2.00000 3 -22.6248 2.00000 4 -22.5832 2.00000 5 -22.5735 2.00000 6 -22.5341 2.00000 7 -22.5209 2.00000 8 -22.4953 2.00000 9 -22.4256 2.00000 10 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units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 904.81754 904.81754 904.81754 Ewald -3914.09206 21.74263 -2981.75091 -176.08065 2235.63157 1119.38798 Hartree 5935.46039 9593.02773 6498.59832 -312.19795 1139.54979 212.22368 E(xc) -2773.05485 -2774.71229 -2772.38592 1.06828 5.74207 4.86493 Local -10663.40596-18345.20167-12211.58873 516.79107 -3305.00503 -1251.97613 n-local -1259.91808 -1259.17232 -1258.54205 -8.21873 -0.00895 -5.06346 augment 137.02200 139.31279 140.78060 -0.40057 2.32818 0.21773 Kinetic 11614.72694 11705.94618 11663.05172 -19.63202 -79.52333 -75.48563 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.4440813 -14.2394020 -17.0194346 1.3294330 -1.2856992 4.1691082 in kB -12.1498312 -9.3800460 -11.2113612 0.8757491 -0.8469399 2.7463531 external PRESSURE = -10.9137461 kB Pullay stress = 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0.95752 0.002560 -0.000955 0.003498 5.84318 1.53144 12.05068 0.003095 -0.004785 -0.005701 7.03781 0.86384 0.62364 -0.015261 0.006370 -0.000986 11.20745 6.62130 10.34115 0.012838 -0.000550 0.006906 3.72547 2.87164 12.19657 0.000205 -0.004238 0.007974 ----------------------------------------------------------------------------------- total drift: -0.003238 -0.065419 0.020413 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4480385087 eV energy without entropy= -1428.4966171038 energy(sigma->0) = -1428.46423137 d Force =-0.1618133E-03[-0.465E-03, 0.142E-03] d Energy =-0.1180317E-03-0.438E-04 d Force = 0.8114484E+00[ 0.812E+00, 0.811E+00] d Ewald = 0.8114488E+00-0.401E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.7326331E-04 (-0.1325398E-01) number of electron 692.0000078 magnetization augmentation part 29.5158894 magnetization free energy = -0.142844796460E+04 energy without entropy= -0.142849655885E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 2) --------------------------------------- eigenvalue-minimisations : 996 total energy-change (2. order) :-0.2294063E-03 (-0.2929161E-03) number of electron 692.0000078 magnetization augmentation part 29.5154106 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9319 0.9319 free energy = -0.142844819401E+04 energy without entropy= -0.142849672439E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 3) --------------------------------------- eigenvalue-minimisations : 1060 total energy-change (2. order) : 0.1859159E-04 (-0.7655966E-05) number of electron 692.0000078 magnetization augmentation part 29.5155105 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4467 1.0179 1.8754 free energy = -0.142844817542E+04 energy without entropy= -0.142849672177E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 4) --------------------------------------- eigenvalue-minimisations : 828 total energy-change (2. order) : 0.2170913E-05 (-0.3623316E-05) number of electron 692.0000078 magnetization augmentation part 29.5155105 magnetization free energy = -0.142844817325E+04 energy without entropy= -0.142849669963E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1066 2 -55.1901 3 -55.2085 4 -57.1260 5 -55.0494 6 -55.2569 7 -55.2726 8 -55.1580 9 -57.1982 10 -57.2198 11 -55.3149 12 -54.3946 13 -54.2758 14 -55.8270 15 -54.3312 16 -54.4462 17 -55.6395 18 -54.2171 19 -54.3184 20 -55.3601 21 -54.3743 22 -54.2092 23 -57.3818 24 -55.4911 25 -55.4860 26 -57.4237 27 -55.3887 28 -55.4973 29 -55.4625 30 -55.3098 31 -57.3604 32 -57.4082 33 -55.2780 34 -54.0786 35 -54.0315 36 -55.3916 37 -53.8407 38 -54.1016 39 -55.5343 40 -54.1010 41 -54.2684 42 -55.2159 43 -54.2283 44 -54.0878 45 -57.2690 46 -55.2936 47 -55.3716 48 -57.2575 49 -55.2377 50 -55.4442 51 -55.2155 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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 904.81754 904.81754 904.81754 Ewald -3912.75361 23.13388 -2983.85851 -176.98513 2235.58205 1118.69091 Hartree 5936.57293 9593.84403 6497.42381 -312.48643 1139.46566 211.84569 E(xc) -2773.04592 -2774.70195 -2772.38352 1.06528 5.74250 4.86359 Local -10665.90999-18347.28491-12208.37204 517.89871 -3304.87145 -1250.95623 n-local -1259.92700 -1259.16970 -1258.52597 -8.20665 -0.01119 -5.05847 augment 137.03056 139.31375 140.78576 -0.39916 2.32776 0.21860 Kinetic 11614.74306 11705.83972 11663.09624 -19.57420 -79.51863 -75.47840 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.4724375 -14.2076390 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0.92183 0.005484 -0.000924 0.001934 12.84024 1.88722 13.13411 -0.005049 0.004358 0.012911 9.74171 3.38278 3.06211 0.002224 -0.004295 -0.007754 8.79521 4.02673 2.25836 0.003693 0.002524 -0.003657 7.72795 4.70880 2.84735 -0.006690 0.000160 0.002119 7.59580 4.75050 4.23309 -0.006184 0.001417 0.009262 8.53901 4.09170 5.03458 -0.004992 0.003514 0.005168 9.60084 3.40713 4.45757 0.011564 -0.001458 -0.010644 5.36160 5.37895 5.39950 0.013937 0.005221 -0.001231 5.09294 6.52006 6.34871 -0.001320 -0.003034 -0.005574 6.20398 7.37222 6.33503 -0.010793 0.006218 0.000544 7.14108 6.88439 5.30068 -0.044648 -0.020487 0.023841 6.35780 8.44936 7.20458 -0.013247 -0.001910 -0.000167 5.29396 8.65627 8.07091 -0.002115 -0.005025 -0.002536 4.13821 7.87338 8.03484 0.002311 -0.011245 -0.008630 4.00531 6.77302 7.18495 -0.000724 0.005032 -0.000840 3.14173 8.49503 8.95179 -0.022919 -0.015616 -0.007785 5.10157 9.75459 9.04798 -0.007021 -0.016075 -0.017839 3.04434 10.78481 10.02268 -0.011494 0.007692 0.007414 1.68187 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0.004966 -0.002783 9.29372 10.26702 6.03401 -0.006622 0.003527 0.009129 10.05375 9.66812 3.92625 -0.005113 -0.001693 0.013945 8.57277 11.69877 4.15190 0.000564 -0.002593 0.003021 7.77879 11.58936 3.00616 0.008684 -0.007129 0.006379 6.98940 12.66330 2.59481 -0.000563 -0.007043 -0.000914 6.99643 0.37939 3.34169 0.004708 0.002753 0.003479 7.83398 0.50134 4.45569 -0.002446 0.004612 0.003045 8.62239 12.90862 4.85619 0.007294 0.003223 0.002552 5.55334 1.73861 1.94371 -0.004839 0.004394 -0.003605 4.36719 2.47065 2.04763 0.002303 0.003892 0.006668 3.72495 2.87851 0.88116 -0.001105 0.001276 0.011923 4.24587 2.55019 13.09683 0.001736 -0.002877 0.003683 5.42833 1.81498 13.01759 -0.002535 -0.004703 0.003787 6.10210 1.41625 0.70050 0.006234 -0.003688 -0.006544 11.99096 6.87453 10.95199 -0.007914 -0.010619 0.000290 3.38645 8.48918 1.84124 0.000656 0.004206 -0.004241 6.16576 2.14940 8.83506 -0.000228 0.004578 -0.003069 8.35424 7.44896 12.36803 -0.004122 -0.006739 -0.003028 13.33210 13.01766 4.39330 0.006296 -0.004908 -0.017233 12.21615 1.05535 10.89738 -0.025945 -0.004247 0.017049 6.67196 5.63044 4.88730 -0.014897 0.006725 -0.006024 3.74576 9.66024 9.48863 -0.001476 0.000332 0.009315 11.97771 5.02394 7.32915 0.002725 -0.012224 -0.004842 9.26489 10.57912 4.67128 -0.003850 0.002360 0.003226 3.76176 11.09653 6.72490 -0.009865 -0.006148 0.000309 12.10481 4.86046 12.11471 -0.003279 0.005381 0.002571 12.46130 8.97610 10.07316 -0.007284 0.008657 -0.014814 3.08073 6.24155 2.45345 0.000288 0.011390 0.007461 3.32007 10.48439 0.60051 0.005987 -0.003917 0.001877 12.20813 11.48330 12.63471 0.003563 -0.001161 0.001103 7.71457 1.04324 10.21227 -0.001318 -0.002453 0.011845 4.79093 3.82691 7.95707 0.019888 -0.013431 0.009514 9.70669 5.75406 13.29994 0.009693 0.001345 0.014744 6.44542 8.42418 11.38921 0.008343 -0.008497 0.000973 10.88852 2.76564 2.61485 -0.004903 0.004725 0.003178 11.89935 11.28075 5.04764 -0.000964 -0.000975 -0.003072 1.51403 1.27524 4.57863 -0.008084 -0.013822 0.001357 10.28310 13.31527 10.30558 0.011293 0.010164 -0.001027 2.25828 3.72965 11.01839 0.022015 0.005699 0.026094 1.23443 1.01597 10.83488 -0.008444 0.011028 -0.001215 4.65914 4.43211 5.11263 0.003406 0.010445 -0.004323 8.13250 7.44368 4.85389 0.028938 0.011923 -0.016149 2.00363 8.09309 9.16841 0.032822 0.018438 -0.001086 5.91420 10.59642 9.38281 -0.006430 -0.008097 -0.001797 6.17476 1.45498 3.14680 -0.000879 0.005183 0.002245 10.45454 5.65398 9.00051 0.006395 0.004827 0.007218 12.98314 4.88922 5.20452 0.003944 -0.009564 -0.003158 8.74418 10.88756 6.94141 0.005862 -0.006919 -0.012432 10.19594 9.68849 2.71878 0.001655 0.001847 -0.004531 1.34515 9.90533 11.91702 0.000048 -0.006492 0.000836 1.03494 5.26131 0.47331 -0.001828 0.005495 0.001871 5.21382 10.36533 2.42083 -0.001394 0.001401 -0.000711 5.36275 11.62816 4.55379 0.006345 0.001364 0.000789 2.19062 9.21554 6.19066 -0.003299 -0.003106 0.000284 2.05329 7.94017 4.05986 -0.006846 0.001830 -0.001385 6.47431 11.56650 6.70786 0.004593 -0.006606 0.000335 7.49780 0.08803 7.71566 -0.000239 -0.006720 0.000799 3.58940 1.72724 8.50272 -0.003180 0.001482 0.004534 2.55971 13.14830 7.50365 -0.005090 0.004462 0.003935 5.34576 6.19400 9.67280 0.000887 0.009855 -0.005279 8.89198 3.30394 11.88134 -0.003126 0.001148 0.008356 10.23966 7.70949 0.78404 -0.005880 0.000897 0.001112 11.98338 9.44478 0.84704 -0.005692 0.004539 -0.001418 10.10445 11.47754 11.02206 0.006124 0.003371 -0.001067 8.36756 9.73247 10.92323 0.002158 -0.000298 -0.002108 1.26584 11.84981 0.10516 0.012787 -0.003355 -0.003969 1.82439 12.53618 2.42840 0.005624 -0.000870 -0.004000 11.02299 13.06873 3.24517 -0.005858 0.001154 -0.001925 10.46715 12.28425 0.96897 -0.007066 -0.002086 -0.000847 1.47567 1.84185 7.60380 0.018207 0.009154 0.001107 10.86091 12.22431 7.70288 0.010103 0.008361 -0.004306 9.74364 1.10825 11.94454 -0.009449 -0.002796 -0.000133 9.10995 1.88394 0.72132 -0.030137 -0.000477 0.007850 13.23626 2.67005 1.63606 0.009750 0.007231 0.008363 0.49305 1.84829 12.87330 0.009953 -0.000566 0.003873 8.92793 4.06587 1.18107 0.003821 -0.006596 -0.013891 7.01302 5.24481 2.22158 -0.006043 -0.000010 -0.002296 8.44853 4.14044 6.12208 -0.009382 0.004571 0.002123 10.35047 2.90541 5.07098 0.004266 -0.005097 0.004764 7.23260 9.09886 7.20996 -0.000770 0.002563 -0.000178 3.10796 6.15856 7.17073 -0.000409 -0.000731 -0.002005 1.10399 10.14521 9.29279 -0.003690 0.005003 -0.001185 13.35378 12.14729 9.93608 -0.009968 -0.003234 -0.004362 3.58757 0.32205 11.54112 -0.001009 -0.003142 0.000794 4.74433 11.66554 11.04326 -0.001739 0.000557 -0.002812 13.16995 3.36752 11.21678 -0.005533 0.006441 0.009239 11.44412 3.42714 9.42632 0.002690 0.001220 -0.000124 1.17352 4.99462 6.90953 0.000160 -0.003777 0.004413 2.91241 4.40277 8.56711 0.006605 -0.004857 -0.008613 11.76879 7.28175 3.71695 -0.003750 0.000947 0.001798 9.69137 8.42559 8.22018 -0.000994 -0.002756 -0.002651 7.75346 10.65095 2.45279 0.002339 0.001122 0.001520 6.33536 12.55051 1.73180 -0.005597 0.000452 -0.003410 7.82350 1.43745 5.00979 -0.003844 0.004719 0.000519 9.25134 13.00031 5.73928 0.002015 -0.000589 0.000285 3.98145 2.72476 3.03628 0.007972 0.000161 -0.005379 2.80847 3.46583 0.95730 0.001839 -0.000397 0.003886 5.84383 1.53193 12.05055 0.001955 -0.004532 -0.003721 7.03789 0.86375 0.62363 -0.011638 0.004661 -0.000469 11.20764 6.62174 10.34098 0.005207 -0.002438 0.001139 3.72603 2.87194 12.19650 0.000889 -0.004748 0.008827 ----------------------------------------------------------------------------------- total drift: -0.016049 -0.065883 0.021324 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4481732467 eV energy without entropy= -1428.4966996296 energy(sigma->0) = -1428.46434871 d Force = 0.1459010E-03[-0.649E-04, 0.357E-03] d Energy = 0.1347380E-03 0.112E-04 d Force =-0.6220578E+00[-0.622E+00,-0.622E+00] d Ewald =-0.6220585E+00 0.644E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1950141E-03 (-0.9380502E-02) number of electron 692.0000080 magnetization augmentation part 29.5150926 magnetization free energy = -0.142844837043E+04 energy without entropy= -0.142849689909E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 2) --------------------------------------- eigenvalue-minimisations : 988 total energy-change (2. order) :-0.1571035E-03 (-0.2011306E-03) number of electron 692.0000080 magnetization augmentation part 29.5152195 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9095 0.9095 free energy = -0.142844852754E+04 energy without entropy= -0.142849707574E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 3) --------------------------------------- eigenvalue-minimisations : 988 total energy-change (2. order) : 0.1315327E-04 (-0.4875986E-05) number of electron 692.0000080 magnetization augmentation part 29.5152537 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4531 0.9990 1.9071 free energy = -0.142844851438E+04 energy without entropy= -0.142849706327E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 4) --------------------------------------- eigenvalue-minimisations : 796 total energy-change (2. order) : 0.9316136E-06 (-0.2952569E-05) number of electron 692.0000080 magnetization augmentation part 29.5152537 magnetization free energy = -0.142844851345E+04 energy without entropy= -0.142849704693E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1064 2 -55.1899 3 -55.2086 4 -57.1263 5 -55.0496 6 -55.2569 7 -55.2724 8 -55.1573 9 -57.1975 10 -57.2201 11 -55.3148 12 -54.3948 13 -54.2764 14 -55.8269 15 -54.3309 16 -54.4458 17 -55.6392 18 -54.2172 19 -54.3185 20 -55.3602 21 -54.3742 22 -54.2091 23 -57.3816 24 -55.4910 25 -55.4862 26 -57.4241 27 -55.3890 28 -55.4976 29 -55.4629 30 -55.3097 31 -57.3608 32 -57.4085 33 -55.2784 34 -54.0792 35 -54.0320 36 -55.3919 37 -53.8409 38 -54.1022 39 -55.5336 40 -54.0999 41 -54.2676 42 -55.2155 43 -54.2287 44 -54.0879 45 -57.2689 46 -55.2941 47 -55.3719 48 -57.2572 49 -55.2379 50 -55.4445 51 -55.2158 52 -55.1612 53 -56.9066 54 -57.4573 55 -55.3320 56 -54.1662 57 -54.2517 58 -55.6572 59 -54.1368 60 -54.2308 61 -55.9347 62 -54.3371 63 -54.5140 64 -55.3594 65 -54.6242 66 -54.4675 67 -57.1738 68 -55.3501 69 -55.3517 70 -57.2394 71 -55.1955 72 -55.2965 73 -55.3398 74 -55.2710 75 -57.2806 76 -57.1346 77 -55.2629 78 -54.1284 79 -54.1805 80 -55.7072 81 -54.0920 82 -54.1446 83 -56.4205 84 -54.9877 85 -54.9839 86 -56.0018 87 -55.1479 88 -54.5870 89 -57.8334 90 -55.5628 91 -55.5680 92 -57.6783 93 -55.3746 94 -55.4045 95 -55.3853 96 -55.3659 97 -57.3114 98 -57.2559 99 -55.4079 100 -54.5040 101 -54.3896 102 -55.8219 103 -54.2716 104 -54.4795 105 -55.4192 106 -53.7471 107 -53.8105 108 -53.6073 109 -53.9361 110 -54.0064 111 -70.2324 112 -70.5742 113 -70.8645 114 -70.8265 115 -70.6467 116 -70.5306 117 -70.5468 118 -70.6515 119 -71.1454 120 -70.7600 121 -77.2244 122 -75.8010 123 -75.7732 124 -75.8998 125 -75.9596 126 -76.8194 127 -76.0562 128 -76.1475 129 -76.1051 130 -76.1145 131 -77.2573 132 -76.0504 133 -75.8929 134 -75.4915 135 -75.7286 136 -77.1583 137 -75.8053 138 -75.9762 139 -75.9684 140 -75.8450 141 -77.0894 142 -76.6592 143 -76.4034 144 -76.0272 145 -75.9479 146 -37.9092 147 -38.0646 148 -37.5802 149 -37.5903 150 -37.7133 151 -37.7255 152 -37.4409 153 -37.4710 154 -37.7184 155 -37.6160 156 -38.3673 157 -38.1709 158 -37.2381 159 -37.3685 160 -36.9192 161 -37.2403 162 -37.2920 163 -37.3833 164 -37.5370 165 -37.4011 166 -38.2487 167 -38.0741 168 -37.2048 169 -37.6830 170 -37.3708 171 -37.3975 172 -37.5746 173 -37.6780 174 -37.9925 175 -37.8258 176 -38.1431 177 -38.2278 178 -37.2269 179 -37.6427 180 -37.3313 181 -37.1588 182 -37.8328 183 -38.0696 184 -38.1508 185 -37.7146 186 -38.2905 187 -38.3263 188 -37.6642 189 -37.7040 190 -37.5598 191 -37.7764 192 -36.8352 193 -37.0049 194 -37.2939 195 -37.5361 196 -39.8163 197 -36.7720 E-fermi : -0.3475 XC(G=0): -7.3941 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9492 2.00000 2 -22.6424 2.00000 3 -22.6238 2.00000 4 -22.5844 2.00000 5 -22.5773 2.00000 6 -22.5333 2.00000 7 -22.5191 2.00000 8 -22.4953 2.00000 9 -22.4218 2.00000 10 -22.3989 2.00000 11 -22.3533 2.00000 12 -22.3505 2.00000 13 -22.3060 2.00000 14 -22.2397 2.00000 15 -22.1824 2.00000 16 -22.0596 2.00000 17 -22.0439 2.00000 18 -21.9386 2.00000 19 -21.8825 2.00000 20 -21.8500 2.00000 21 -21.8366 2.00000 22 -21.8122 2.00000 23 -21.7570 2.00000 24 -21.6983 2.00000 25 -21.4667 2.00000 26 -20.2418 2.00000 27 -19.9113 2.00000 28 -19.8449 2.00000 29 -19.8359 2.00000 30 -19.7358 2.00000 31 -19.6982 2.00000 32 -19.6858 2.00000 33 -19.6521 2.00000 34 -19.6107 2.00000 35 -19.3401 2.00000 36 -18.1259 2.00000 37 -18.0579 2.00000 38 -17.9316 2.00000 39 -17.8889 2.00000 40 -17.7061 2.00000 41 -17.2441 2.00000 42 -17.0890 2.00000 43 -17.0731 2.00000 44 -16.9336 2.00000 45 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8.42440 11.38910 0.006987 -0.007309 0.001151 10.88875 2.76581 2.61499 -0.012353 0.005481 0.001572 11.89961 11.28081 5.04756 -0.001107 0.001656 -0.003180 1.51439 1.27508 4.57847 -0.002241 -0.004103 0.001358 10.28289 13.31565 10.30522 0.009648 0.006330 0.001001 2.25872 3.73003 11.01808 0.004387 0.001483 0.005566 1.23459 1.01601 10.83492 -0.014554 0.013600 -0.004006 4.65860 4.43248 5.11216 0.008006 0.003918 -0.002710 8.13238 7.44375 4.85359 0.005229 -0.001339 -0.001180 2.00346 8.09295 9.16875 0.016768 0.011916 -0.001743 5.91391 10.59600 9.38261 -0.003841 -0.003489 -0.000307 6.17490 1.45538 3.14703 -0.002530 0.002434 -0.003930 10.45474 5.65423 9.00062 0.007686 0.002667 0.002394 12.98287 4.88885 5.20411 -0.003687 0.000184 0.010024 8.74444 10.88773 6.94144 -0.000041 -0.004785 -0.003696 10.19601 9.68873 2.71893 0.000623 0.000827 -0.004483 1.34523 9.90487 11.91693 0.000083 -0.005566 0.000625 1.03479 5.26117 0.47364 -0.001517 0.002562 0.003833 5.21388 10.36523 2.42086 -0.002796 -0.000256 -0.000149 5.36306 11.62800 4.55393 0.004166 -0.001186 -0.000415 2.19036 9.21576 6.19053 -0.004982 -0.003292 0.002708 2.05288 7.94063 4.05982 -0.009208 -0.000913 -0.000609 6.47436 11.56637 6.70821 0.004934 -0.007063 -0.000132 7.49808 0.08776 7.71590 -0.002328 -0.006141 0.001004 3.58974 1.72728 8.50304 -0.004672 0.002158 0.004873 2.55997 13.14854 7.50407 -0.008917 0.003722 0.003757 5.34633 6.19421 9.67230 0.001475 0.009543 -0.004577 8.89154 3.30430 11.88233 -0.001938 -0.000813 0.008037 10.23925 7.70984 0.78415 -0.004563 0.003591 -0.000136 11.98334 9.44509 0.84710 -0.003954 0.004798 -0.000051 10.10521 11.47736 11.02153 0.005918 0.007485 -0.004073 8.36803 9.73254 10.92272 0.001912 0.000747 -0.002700 1.26610 11.84980 0.10504 0.016840 -0.004608 -0.007799 1.82486 12.53619 2.42801 0.008710 -0.001064 -0.002887 11.02337 13.06886 3.24486 -0.002813 -0.000164 -0.004103 10.46770 12.28439 0.96874 -0.006402 -0.001865 -0.000204 1.47588 1.84187 7.60371 0.016118 0.007263 0.001381 10.86093 12.22488 7.70259 0.005392 0.004492 -0.003955 9.74359 1.10801 11.94472 -0.007224 -0.002127 -0.000360 9.10999 1.88359 0.72148 -0.026623 -0.000513 0.005426 13.23623 2.66977 1.63613 0.008561 0.006916 0.006473 0.49311 1.84801 12.87348 0.006377 0.000063 0.004588 8.92803 4.06574 1.18081 0.002110 -0.006168 -0.008362 7.01262 5.24454 2.22122 -0.003835 -0.000904 0.000533 8.44796 4.14051 6.12180 -0.007576 0.004161 0.007762 10.35028 2.90575 5.07096 0.005913 -0.006336 0.005664 7.23217 9.09860 7.20954 -0.001121 0.002696 0.000598 3.10751 6.15871 7.17064 -0.000621 -0.001850 -0.002613 1.10389 10.14512 9.29284 -0.001860 0.007297 0.000103 13.35378 12.14722 9.93593 -0.010537 -0.002871 -0.004083 3.58730 0.32189 11.54113 0.001334 0.000314 0.002850 4.74414 11.66541 11.04354 0.000244 0.001489 -0.002393 13.17015 3.36758 11.21672 -0.003839 0.005758 0.007710 11.44409 3.42739 9.42649 0.006139 0.001468 -0.000756 1.17313 4.99402 6.90915 0.002957 -0.001269 -0.000556 2.91243 4.40235 8.56643 0.004296 -0.004999 -0.007702 11.76872 7.28173 3.71704 -0.002541 0.000396 -0.002237 9.69148 8.42552 8.22015 -0.000978 -0.002943 -0.003278 7.75343 10.65107 2.45311 0.002231 0.002171 0.001821 6.33520 12.55058 1.73200 -0.003147 0.001042 -0.000482 7.82349 1.43776 5.00985 -0.003486 0.004997 0.001336 9.25138 13.00048 5.73936 0.003803 0.000312 0.003168 3.98191 2.72541 3.03643 0.006507 0.000513 -0.003915 2.80854 3.46601 0.95751 0.001470 -0.000195 0.003862 5.84333 1.53150 12.05061 0.001602 -0.004007 -0.003127 7.03772 0.86387 0.62363 -0.008934 0.002768 -0.001394 11.20754 6.62137 10.34113 0.007181 -0.001962 0.002547 3.72560 2.87166 12.19664 -0.000525 -0.003779 0.006686 ----------------------------------------------------------------------------------- total drift: -0.013709 -0.069631 0.018177 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4485134504 eV energy without entropy= -1428.4970469325 energy(sigma->0) = -1428.46469128 d Force = 0.3439077E-03[ 0.230E-03, 0.457E-03] d Energy = 0.3402037E-03 0.370E-05 d Force = 0.8801135E+00[ 0.880E+00, 0.880E+00] d Ewald = 0.8801140E+00-0.559E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000340 1 .order -0.000344 -0.000457 -0.000230 (g-gl).g = 0.200E-02 g.g = 0.198E-02 gl.gl = 0.178E-02 g(Force) = 0.198E-02 g(Stress)= 0.000E+00 ortho = 0.224E-03 gamma = 1.12068 trial = 0.20508 opt step = 0.41313 (harmonic = 0.41313) maximal distance =0.00225548 next E = -1428.448634 (d E = -0.00046) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.4170221E-04 (-0.9722052E-02) number of electron 692.0000081 magnetization augmentation part 29.5145754 magnetization free energy = -0.142844855608E+04 energy without entropy= -0.142849708074E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 2) --------------------------------------- eigenvalue-minimisations : 988 total energy-change (2. order) :-0.1671812E-03 (-0.2116908E-03) number of electron 692.0000081 magnetization augmentation part 29.5148175 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9129 0.9129 free energy = -0.142844872327E+04 energy without entropy= -0.142849727557E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 3) --------------------------------------- eigenvalue-minimisations : 980 total energy-change (2. order) : 0.1253152E-04 (-0.5160556E-05) number of electron 692.0000081 magnetization augmentation part 29.5148334 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4476 0.9771 1.9181 free energy = -0.142844871073E+04 energy without entropy= -0.142849725679E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 4) --------------------------------------- eigenvalue-minimisations : 836 total energy-change (2. order) :-0.3358800E-06 (-0.3385543E-05) number of electron 692.0000081 magnetization augmentation part 29.5148334 magnetization free energy = -0.142844871107E+04 energy without entropy= -0.142849724101E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1064 2 -55.1898 3 -55.2087 4 -57.1261 5 -55.0495 6 -55.2569 7 -55.2723 8 -55.1570 9 -57.1974 10 -57.2203 11 -55.3147 12 -54.3948 13 -54.2767 14 -55.8269 15 -54.3307 16 -54.4455 17 -55.6392 18 -54.2174 19 -54.3187 20 -55.3603 21 -54.3742 22 -54.2090 23 -57.3814 24 -55.4912 25 -55.4865 26 -57.4244 27 -55.3892 28 -55.4978 29 -55.4633 30 -55.3099 31 -57.3610 32 -57.4087 33 -55.2787 34 -54.0794 35 -54.0322 36 -55.3924 37 -53.8413 38 -54.1028 39 -55.5334 40 -54.0994 41 -54.2673 42 -55.2154 43 -54.2285 44 -54.0876 45 -57.2686 46 -55.2945 47 -55.3723 48 -57.2575 49 -55.2383 50 -55.4449 51 -55.2162 52 -55.1612 53 -56.9072 54 -57.4576 55 -55.3318 56 -54.1659 57 -54.2516 58 -55.6567 59 -54.1363 60 -54.2305 61 -55.9347 62 -54.3375 63 -54.5143 64 -55.3599 65 -54.6243 66 -54.4676 67 -57.1742 68 -55.3503 69 -55.3522 70 -57.2392 71 -55.1959 72 -55.2965 73 -55.3401 74 -55.2713 75 -57.2813 76 -57.1337 77 -55.2626 78 -54.1283 79 -54.1805 80 -55.7071 81 -54.0915 82 -54.1444 83 -56.4204 84 -54.9885 85 -54.9846 86 -56.0024 87 -55.1488 88 -54.5883 89 -57.8339 90 -55.5631 91 -55.5684 92 -57.6785 93 -55.3747 94 -55.4048 95 -55.3855 96 -55.3661 97 -57.3115 98 -57.2555 99 -55.4078 100 -54.5039 101 -54.3897 102 -55.8218 103 -54.2714 104 -54.4793 105 -55.4192 106 -53.7470 107 -53.8104 108 -53.6072 109 -53.9360 110 -54.0064 111 -70.2320 112 -70.5745 113 -70.8640 114 -70.8275 115 -70.6457 116 -70.5303 117 -70.5482 118 -70.6502 119 -71.1464 120 -70.7595 121 -77.2242 122 -75.8013 123 -75.7726 124 -75.8999 125 -75.9599 126 -76.8199 127 -76.0558 128 -76.1485 129 -76.1039 130 -76.1148 131 -77.2577 132 -76.0499 133 -75.8938 134 -75.4927 135 -75.7269 136 -77.1593 137 -75.8057 138 -75.9738 139 -75.9706 140 -75.8441 141 -77.0893 142 -76.6597 143 -76.4022 144 -76.0281 145 -75.9472 146 -37.9093 147 -38.0654 148 -37.5796 149 -37.5893 150 -37.7139 151 -37.7262 152 -37.4412 153 -37.4704 154 -37.7186 155 -37.6169 156 -38.3674 157 -38.1711 158 -37.2372 159 -37.3690 160 -36.9211 161 -37.2408 162 -37.2929 163 -37.3839 164 -37.5357 165 -37.4002 166 -38.2485 167 -38.0759 168 -37.2040 169 -37.6814 170 -37.3696 171 -37.3962 172 -37.5729 173 -37.6772 174 -37.9943 175 -37.8262 176 -38.1434 177 -38.2282 178 -37.2263 179 -37.6426 180 -37.3320 181 -37.1590 182 -37.8326 183 -38.0692 184 -38.1530 185 -37.7148 186 -38.2912 187 -38.3262 188 -37.6636 189 -37.7028 190 -37.5599 191 -37.7770 192 -36.8356 193 -37.0046 194 -37.2933 195 -37.5368 196 -39.8152 197 -36.7728 E-fermi : -0.3474 XC(G=0): -7.3941 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9484 2.00000 2 -22.6433 2.00000 3 -22.6228 2.00000 4 -22.5852 2.00000 5 -22.5773 2.00000 6 -22.5323 2.00000 7 -22.5185 2.00000 8 -22.4955 2.00000 9 -22.4193 2.00000 10 -22.3987 2.00000 11 -22.3535 2.00000 12 -22.3484 2.00000 13 -22.3076 2.00000 14 -22.2407 2.00000 15 -22.1817 2.00000 16 -22.0601 2.00000 17 -22.0424 2.00000 18 -21.9392 2.00000 19 -21.8838 2.00000 20 -21.8508 2.00000 21 -21.8386 2.00000 22 -21.8105 2.00000 23 -21.7582 2.00000 24 -21.6973 2.00000 25 -21.4607 2.00000 26 -20.2418 2.00000 27 -19.9110 2.00000 28 -19.8453 2.00000 29 -19.8358 2.00000 30 -19.7355 2.00000 31 -19.6977 2.00000 32 -19.6869 2.00000 33 -19.6523 2.00000 34 -19.6103 2.00000 35 -19.3391 2.00000 36 -18.1261 2.00000 37 -18.0585 2.00000 38 -17.9320 2.00000 39 -17.8894 2.00000 40 -17.7062 2.00000 41 -17.2446 2.00000 42 -17.0887 2.00000 43 -17.0727 2.00000 44 -16.9335 2.00000 45 -16.8594 2.00000 46 -16.8029 2.00000 47 -16.7214 2.00000 48 -16.6458 2.00000 49 -16.5486 2.00000 50 -16.3568 2.00000 51 -15.9805 2.00000 52 -15.9103 2.00000 53 -15.8158 2.00000 54 -15.7095 2.00000 55 -15.5778 2.00000 56 -15.3228 2.00000 57 -15.2367 2.00000 58 -15.2080 2.00000 59 -15.0282 2.00000 60 -14.9626 2.00000 61 -14.9465 2.00000 62 -14.7394 2.00000 63 -14.7075 2.00000 64 -14.6767 2.00000 65 -14.3790 2.00000 66 -14.2941 2.00000 67 -14.2458 2.00000 68 -14.1777 2.00000 69 -14.1513 2.00000 70 -14.1310 2.00000 71 -14.0421 2.00000 72 -13.9856 2.00000 73 -13.9412 2.00000 74 -13.9250 2.00000 75 -13.8804 2.00000 76 -13.8211 2.00000 77 -13.6665 2.00000 78 -13.5968 2.00000 79 -13.4466 2.00000 80 -13.3373 2.00000 81 -12.9987 2.00000 82 -12.8753 2.00000 83 -12.8470 2.00000 84 -12.7438 2.00000 85 -12.6150 2.00000 86 -12.5223 2.00000 87 -12.5087 2.00000 88 -12.4612 2.00000 89 -12.4026 2.00000 90 -12.2420 2.00000 91 -12.1313 2.00000 92 -11.9613 2.00000 93 -11.9247 2.00000 94 -11.6971 2.00000 95 -11.6612 2.00000 96 -11.5724 2.00000 97 -11.4196 2.00000 98 -11.4041 2.00000 99 -11.2780 2.00000 100 -11.1652 2.00000 101 -11.1256 2.00000 102 -11.0241 2.00000 103 -10.9985 2.00000 104 -10.9505 2.00000 105 -10.9316 2.00000 106 -10.8520 2.00000 107 -10.7885 2.00000 108 -10.6470 2.00000 109 -10.6092 2.00000 110 -10.5250 2.00000 111 -10.5019 2.00000 112 -10.4847 2.00000 113 -10.3745 2.00000 114 -10.3321 2.00000 115 -10.2890 2.00000 116 -10.2258 2.00000 117 -10.2212 2.00000 118 -10.1570 2.00000 119 -10.1378 2.00000 120 -10.0570 2.00000 121 -10.0095 2.00000 122 -9.9605 2.00000 123 -9.8738 2.00000 124 -9.7546 2.00000 125 -9.6648 2.00000 126 -9.5285 2.00000 127 -9.4257 2.00000 128 -9.3728 2.00000 129 -9.2808 2.00000 130 -9.1710 2.00000 131 -9.1303 2.00000 132 -9.0708 2.00000 133 -9.0541 2.00000 134 -8.9985 2.00000 135 -8.9057 2.00000 136 -8.8148 2.00000 137 -8.7705 2.00000 138 -8.7530 2.00000 139 -8.7395 2.00000 140 -8.6632 2.00000 141 -8.6517 2.00000 142 -8.4225 2.00000 143 -8.3548 2.00000 144 -8.3039 2.00000 145 -8.2380 2.00000 146 -8.0995 2.00000 147 -8.0630 2.00000 148 -8.0355 2.00000 149 -7.9717 2.00000 150 -7.8617 2.00000 151 -7.8202 2.00000 152 -7.8035 2.00000 153 -7.7535 2.00000 154 -7.7367 2.00000 155 -7.6677 2.00000 156 -7.6260 2.00000 157 -7.5821 2.00000 158 -7.5289 2.00000 159 -7.4875 2.00000 160 -7.3782 2.00000 161 -7.3465 2.00000 162 -7.3012 2.00000 163 -7.2553 2.00000 164 -7.1702 2.00000 165 -7.1503 2.00000 166 -7.1127 2.00000 167 -7.0969 2.00000 168 -7.0775 2.00000 169 -7.0722 2.00000 170 -7.0591 2.00000 171 -7.0065 2.00000 172 -6.9845 2.00000 173 -6.9712 2.00000 174 -6.9587 2.00000 175 -6.9200 2.00000 176 -6.8883 2.00000 177 -6.8654 2.00000 178 -6.8440 2.00000 179 -6.8089 2.00000 180 -6.7752 2.00000 181 -6.7664 2.00000 182 -6.7506 2.00000 183 -6.7000 2.00000 184 -6.6914 2.00000 185 -6.6419 2.00000 186 -6.6388 2.00000 187 -6.6157 2.00000 188 -6.5920 2.00000 189 -6.5408 2.00000 190 -6.5267 2.00000 191 -6.4730 2.00000 192 -6.4336 2.00000 193 -6.4132 2.00000 194 -6.3928 2.00000 195 -6.3517 2.00000 196 -6.3343 2.00000 197 -6.3292 2.00000 198 -6.3121 2.00000 199 -6.2914 2.00000 200 -6.2462 2.00000 201 -6.2262 2.00000 202 -6.1828 2.00000 203 -6.1473 2.00000 204 -6.1334 2.00000 205 -6.1027 2.00000 206 -6.0767 2.00000 207 -6.0627 2.00000 208 -6.0533 2.00000 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units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 904.81754 904.81754 904.81754 Ewald -3916.10406 20.34577 -2979.49368 -175.85106 2235.45619 1119.60416 Hartree 5934.15216 9591.98678 6499.87899 -312.11037 1139.58966 212.65985 E(xc) -2773.03964 -2774.69700 -2772.36261 1.06927 5.74149 4.86417 Local -10660.22472-18342.81583-12215.02443 516.48298 -3304.91489 -1252.70746 n-local -1259.88874 -1259.14462 -1258.51434 -8.22569 -0.00852 -5.05666 augment 137.02141 139.31447 140.77538 -0.39992 2.32962 0.21928 Kinetic 11614.70995 11705.93847 11662.79093 -19.60225 -79.48792 -75.43838 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.5560985 -14.2544282 -17.1322190 1.3629578 -1.2943632 4.1449557 in kB -12.2236213 -9.3899443 -11.2856567 0.8978331 -0.8526472 2.7304430 external PRESSURE = -10.9664074 kB Pullay stress = 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.6678863E-03 (-0.3882597E-01) number of electron 692.0000084 magnetization augmentation part 29.5135634 magnetization free energy = -0.142844804285E+04 energy without entropy= -0.142849653995E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 2) --------------------------------------- eigenvalue-minimisations : 988 total energy-change (2. order) :-0.6647507E-03 (-0.8424340E-03) number of electron 692.0000084 magnetization augmentation part 29.5140264 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9112 0.9112 free energy = -0.142844870760E+04 energy without entropy= -0.142849726567E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 3) --------------------------------------- eigenvalue-minimisations : 1084 total energy-change (2. order) : 0.5071154E-04 (-0.2088446E-04) number of electron 692.0000084 magnetization augmentation part 29.5140539 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4401 0.9854 1.8947 free energy = -0.142844865689E+04 energy without entropy= -0.142849719926E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 4) --------------------------------------- eigenvalue-minimisations : 996 total energy-change (2. order) : 0.3309178E-06 (-0.1296074E-04) number of 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-0.014958 0.61325 1.17953 7.63465 -0.000066 0.000644 0.004437 13.24882 0.97255 8.78399 0.018945 -0.005381 -0.009110 12.08606 0.20764 8.75872 -0.015539 0.004593 -0.011705 11.72201 12.89608 7.66950 0.007517 -0.001056 -0.005499 11.39060 0.31115 10.05316 0.026601 0.013299 0.003498 0.04771 1.49644 10.19847 0.009914 0.023453 0.005684 11.86120 1.46961 12.21412 -0.009050 0.000503 -0.020973 10.51361 1.47980 12.61827 -0.011749 0.003655 0.018102 10.15569 1.92331 0.41995 -0.006870 -0.008443 -0.026518 11.13095 2.38948 1.30229 0.013412 -0.007582 0.001028 12.47380 2.35478 0.92179 0.017035 0.002560 0.007823 12.83984 1.88671 13.13406 0.030162 0.010397 0.023510 9.74150 3.38258 3.06204 -0.006408 0.012799 -0.023275 8.79455 4.02664 2.25784 0.015921 -0.007228 -0.009799 7.72677 4.70849 2.84676 0.002373 -0.005314 -0.003507 7.59484 4.75033 4.23285 -0.005999 0.007265 -0.018269 8.53828 4.09183 5.03426 -0.018392 0.012599 -0.017780 9.60033 3.40778 4.45704 0.008285 -0.004228 0.005080 5.36072 5.37916 5.39832 -0.012422 0.001919 -0.009118 5.09097 6.51947 6.34711 0.010020 0.007649 0.005343 6.20174 7.37150 6.33362 0.001888 0.034674 0.025809 7.13926 6.88386 5.30051 0.064151 0.042258 -0.043322 6.35565 8.44883 7.20372 0.004980 -0.015886 -0.026570 5.29259 8.65569 8.07009 -0.025567 -0.006813 0.004655 4.13689 7.87287 8.03427 -0.010935 -0.022999 -0.016564 4.00390 6.77288 7.18382 -0.011355 0.005419 0.007162 3.13968 8.49375 8.95164 0.065133 0.026760 -0.007597 5.09998 9.75351 9.04692 -0.009092 -0.011591 -0.000948 3.04420 10.78448 10.02363 -0.015437 -0.001335 -0.006293 1.68188 10.94488 9.74908 -0.009986 -0.004618 -0.005829 1.01885 12.11852 10.09732 -0.004211 -0.022483 -0.008364 1.72738 13.19543 10.63643 0.005854 -0.034131 -0.001885 3.05460 12.99186 11.02690 0.011908 0.002724 0.006410 3.70611 11.79089 10.74768 0.002077 -0.006608 0.004481 1.49565 3.64964 10.04782 0.019941 -0.005092 0.062432 0.09576 3.07068 10.20538 0.011049 -0.004598 0.007186 12.50069 3.59396 9.21969 -0.005082 0.001730 0.004844 12.89785 4.29871 8.13516 -0.003891 -0.013231 0.006947 0.90276 4.52161 7.85337 -0.020192 -0.003939 -0.006764 1.86055 4.18467 8.74625 0.021051 0.001075 -0.009251 11.01232 5.86177 7.92387 -0.006111 -0.003189 0.013219 10.81448 6.99161 7.01254 -0.000762 -0.000331 -0.012689 11.45731 6.70420 5.79916 -0.009583 0.016093 0.007855 12.23589 5.45433 5.98314 0.024227 -0.026854 -0.040917 11.33682 7.53267 4.68634 -0.004899 -0.005458 0.000321 10.58388 8.68197 4.90336 -0.004158 0.000790 0.011071 10.06445 9.01553 6.15609 0.001253 -0.011586 0.019153 10.13895 8.17802 7.25670 -0.002914 0.000785 0.001150 9.29344 10.26680 6.03482 0.010055 -0.002158 -0.032407 10.05330 9.66837 3.92693 -0.004999 0.006200 -0.012767 8.57302 11.69937 4.15296 -0.005170 0.008000 -0.002390 7.77889 11.59011 3.00722 0.003820 -0.005848 0.004394 6.98922 12.66402 2.59578 -0.003404 -0.000895 -0.006266 6.99670 0.38072 3.34233 0.003687 -0.011930 0.002543 7.83405 0.50241 4.45639 0.003678 -0.003276 0.002081 8.62266 12.90966 4.85692 -0.001757 -0.004602 -0.009694 5.55367 1.73952 1.94413 -0.006632 0.010639 -0.006451 4.36774 2.47231 2.04827 0.019065 -0.009164 -0.003833 3.72501 2.87900 0.88176 -0.007464 0.007380 0.006985 4.24461 2.54989 13.09699 0.011071 -0.011180 0.024727 5.42683 1.81431 13.01785 0.003758 -0.004617 -0.005826 6.10173 1.41650 0.70034 -0.011156 0.003886 0.019009 11.99089 6.87263 10.95277 -0.002124 0.003199 0.000374 3.38592 8.48902 1.84174 -0.002708 0.000447 -0.011600 6.16696 2.15014 8.83553 0.008481 0.008842 0.021218 8.35452 7.45013 12.36844 0.007729 0.002801 -0.006987 13.33396 13.01805 4.39251 -0.009993 -0.014436 0.013620 12.21604 1.05596 10.89659 -0.022483 -0.017878 0.011492 6.67053 5.63112 4.88544 -0.010979 -0.015729 0.008602 3.74478 9.65927 9.48894 -0.000045 -0.001299 0.002617 11.97702 5.02225 7.32834 -0.007220 0.012587 -0.006033 9.26474 10.57948 4.67204 -0.000229 -0.000914 0.002510 3.76110 11.09651 6.72617 0.001430 0.002472 -0.015505 12.10375 4.85947 12.11705 -0.006344 -0.010868 0.002583 12.46132 8.97487 10.07359 0.002627 -0.027153 0.016237 3.08013 6.24231 2.45512 0.004895 -0.006708 0.020607 3.32211 10.48303 0.59905 0.002228 0.003160 0.004962 12.21016 11.48357 12.63337 -0.007558 -0.008694 -0.000347 7.71251 1.04370 10.21680 -0.007443 0.010377 0.002153 4.79384 3.82699 7.95595 -0.017095 0.009577 -0.014190 9.70623 5.75527 13.30298 -0.046281 0.022842 -0.037529 6.44633 8.42508 11.38875 0.006712 0.000317 -0.000856 10.88944 2.76634 2.61539 -0.029016 0.010031 -0.000805 11.90041 11.28101 5.04732 0.004106 0.009868 -0.005198 1.51548 1.27460 4.57801 0.022392 0.021218 -0.001195 10.28228 13.31680 10.30412 -0.000028 0.001634 0.000528 2.26005 3.73117 11.01716 -0.045259 -0.006716 -0.063337 1.23508 1.01611 10.83506 -0.029208 0.020744 -0.011066 4.65694 4.43361 5.11074 0.009990 -0.007809 -0.006868 8.13202 7.44396 4.85268 -0.071674 -0.041521 0.039450 2.00293 8.09252 9.16978 -0.036217 -0.012169 0.003265 5.91304 10.59469 9.38199 0.001718 0.005221 0.001415 6.17534 1.45659 3.14772 -0.005273 0.002174 -0.018205 10.45534 5.65496 9.00097 0.015335 0.000793 -0.011479 12.98203 4.88771 5.20286 -0.033287 0.024307 0.043971 8.74522 10.88824 6.94155 -0.013232 0.005302 0.023680 10.19623 9.68947 2.71940 -0.001089 0.002128 -0.000073 1.34548 9.90348 11.91666 0.000366 -0.003236 -0.000230 1.03433 5.26074 0.47462 -0.000823 -0.006484 0.010144 5.21406 10.36492 2.42098 -0.006954 -0.005605 0.001519 5.36400 11.62752 4.55439 -0.002122 -0.009170 -0.004029 2.18956 9.21643 6.19015 -0.010507 -0.003718 0.009798 2.05165 7.94203 4.05968 -0.016924 -0.008789 0.001575 6.47448 11.56598 6.70928 0.005989 -0.008749 -0.001151 7.49892 0.08692 7.71665 -0.008755 -0.004786 0.001827 3.59079 1.72738 8.50400 -0.008849 0.003886 0.006154 2.56073 13.14928 7.50535 -0.020298 0.001326 0.003620 5.34806 6.19483 9.67077 0.003873 0.008634 -0.002913 8.89020 3.30538 11.88537 0.001255 -0.006825 0.007903 10.23800 7.71090 0.78449 -0.000987 0.012322 -0.004080 11.98323 9.44603 0.84729 0.001201 0.005869 0.004022 10.10751 11.47681 11.01990 0.006095 0.019425 -0.013939 8.36945 9.73276 10.92115 0.002073 0.003650 -0.005188 1.26688 11.84976 0.10467 0.029595 -0.008426 -0.019605 1.82629 12.53624 2.42684 0.018490 -0.001697 -0.000114 11.02452 13.06926 3.24393 0.006815 -0.003996 -0.010812 10.46939 12.28483 0.96805 -0.003885 -0.001264 0.001055 1.47652 1.84193 7.60345 0.010022 0.001417 0.002037 10.86096 12.22662 7.70172 -0.009276 -0.007041 -0.003272 9.74343 1.10728 11.94528 -0.000565 -0.000539 -0.001180 9.11011 1.88251 0.72199 -0.016148 -0.001016 -0.001711 13.23611 2.66893 1.63637 0.005058 0.005644 0.000933 0.49328 1.84715 12.87404 -0.004497 0.001655 0.006813 8.92832 4.06536 1.18000 -0.003102 -0.005044 0.008094 7.01141 5.24370 2.22012 0.002533 -0.004055 0.008812 8.44620 4.14074 6.12095 -0.002449 0.002706 0.024764 10.34969 2.90676 5.07091 0.010897 -0.010075 0.008221 7.23084 9.09783 7.20829 -0.002592 0.002898 0.002497 3.10612 6.15917 7.17037 -0.001774 -0.005340 -0.004762 1.10358 10.14484 9.29300 0.003479 0.013875 0.004052 13.35375 12.14701 9.93546 -0.012462 -0.001806 -0.003528 3.58648 0.32138 11.54115 0.008408 0.010893 0.009277 4.74355 11.66501 11.04442 0.006039 0.003906 -0.000750 13.17074 3.36777 11.21653 0.001268 0.003665 0.002811 11.44399 3.42816 9.42699 0.016565 0.002196 -0.002659 1.17194 4.99220 6.90797 0.011427 0.005547 -0.016404 2.91249 4.40108 8.56434 -0.003101 -0.006241 -0.005640 11.76849 7.28170 3.71734 0.001087 -0.001463 -0.014660 9.69184 8.42530 8.22007 -0.000799 -0.003754 -0.005412 7.75336 10.65142 2.45407 0.001836 0.005362 0.003009 6.33470 12.55082 1.73262 0.004039 0.002772 0.008573 7.82346 1.43867 5.01006 -0.002273 0.006062 0.004014 9.25151 13.00101 5.73961 0.009316 0.003145 0.012006 3.98330 2.72739 3.03689 0.002328 0.002300 0.000755 2.80873 3.46656 0.95815 0.000473 0.000481 0.003822 5.84183 1.53017 12.05080 0.000156 -0.002986 -0.001373 7.03717 0.86423 0.62363 -0.000386 -0.003157 -0.004333 11.20726 6.62022 10.34158 0.012863 -0.001272 0.006765 3.72427 2.87080 12.19707 -0.005172 -0.000912 -0.000240 ----------------------------------------------------------------------------------- total drift: -0.013098 -0.057433 0.025034 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4486570286 eV energy without entropy= -1428.4971794813 energy(sigma->0) = -1428.46483118 d Force =-0.1125423E-03[-0.392E-03, 0.167E-03] d Energy =-0.5404121E-04-0.585E-04 d Force = 0.1789398E+01[ 0.179E+01, 0.179E+01] d Ewald = 0.1789396E+01 0.171E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.1869438E-03 (-0.1904294E-01) number of electron 692.0000082 magnetization augmentation part 29.5146887 magnetization free energy = -0.142844846961E+04 energy without entropy= -0.142849701241E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 2) --------------------------------------- eigenvalue-minimisations : 988 total energy-change (2. order) :-0.3151594E-03 (-0.4076216E-03) number of electron 692.0000082 magnetization augmentation part 29.5144557 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9140 0.9140 free energy = -0.142844878477E+04 energy without entropy= -0.142849728269E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 3) --------------------------------------- eigenvalue-minimisations : 1076 total energy-change (2. order) : 0.2628384E-04 (-0.1051170E-04) number of electron 692.0000082 magnetization augmentation part 29.5143715 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4321 1.0007 1.8635 free energy = -0.142844875849E+04 energy without entropy= -0.142849726152E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 4) --------------------------------------- eigenvalue-minimisations : 948 total energy-change (2. order) : 0.1921166E-05 (-0.6034369E-05) number of electron 692.0000082 magnetization augmentation part 29.5143715 magnetization free energy = -0.142844875657E+04 energy without entropy= -0.142849727499E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1067 2 -55.1899 3 -55.2084 4 -57.1249 5 -55.0490 6 -55.2567 7 -55.2723 8 -55.1575 9 -57.1979 10 -57.2203 11 -55.3147 12 -54.3945 13 -54.2764 14 -55.8269 15 -54.3309 16 -54.4455 17 -55.6395 18 -54.2176 19 -54.3190 20 -55.3602 21 -54.3742 22 -54.2090 23 -57.3815 24 -55.4920 25 -55.4870 26 -57.4248 27 -55.3893 28 -55.4978 29 -55.4634 30 -55.3103 31 -57.3606 32 -57.4088 33 -55.2782 34 -54.0788 35 -54.0317 36 -55.3923 37 -53.8414 38 -54.1027 39 -55.5333 40 -54.0994 41 -54.2675 42 -55.2151 43 -54.2276 44 -54.0865 45 -57.2681 46 -55.2948 47 -55.3729 48 -57.2583 49 -55.2389 50 -55.4454 51 -55.2168 52 -55.1614 53 -56.9073 54 -57.4576 55 -55.3316 56 -54.1652 57 -54.2509 58 -55.6565 59 -54.1357 60 -54.2299 61 -55.9343 62 -54.3374 63 -54.5142 64 -55.3599 65 -54.6241 66 -54.4671 67 -57.1749 68 -55.3510 69 -55.3524 70 -57.2382 71 -55.1956 72 -55.2968 73 -55.3407 74 -55.2722 75 -57.2825 76 -57.1333 77 -55.2626 78 -54.1285 79 -54.1806 80 -55.7075 81 -54.0914 82 -54.1445 83 -56.4199 84 -54.9884 85 -54.9849 86 -56.0030 87 -55.1494 88 -54.5895 89 -57.8341 90 -55.5632 91 -55.5686 92 -57.6784 93 -55.3748 94 -55.4050 95 -55.3856 96 -55.3660 97 -57.3121 98 -57.2554 99 -55.4074 100 -54.5031 101 -54.3891 102 -55.8217 103 -54.2715 104 -54.4793 105 -55.4191 106 -53.7471 107 -53.8103 108 -53.6072 109 -53.9357 110 -54.0060 111 -70.2311 112 -70.5752 113 -70.8634 114 -70.8281 115 -70.6450 116 -70.5293 117 -70.5496 118 -70.6493 119 -71.1472 120 -70.7594 121 -77.2259 122 -75.8030 123 -75.7702 124 -75.9011 125 -75.9596 126 -76.8242 127 -76.0558 128 -76.1477 129 -76.1040 130 -76.1152 131 -77.2588 132 -76.0483 133 -75.8958 134 -75.4934 135 -75.7265 136 -77.1616 137 -75.8075 138 -75.9711 139 -75.9741 140 -75.8416 141 -77.0918 142 -76.6595 143 -76.4025 144 -76.0292 145 -75.9458 146 -37.9095 147 -38.0655 148 -37.5793 149 -37.5888 150 -37.7145 151 -37.7267 152 -37.4417 153 -37.4701 154 -37.7191 155 -37.6180 156 -38.3675 157 -38.1713 158 -37.2367 159 -37.3692 160 -36.9221 161 -37.2411 162 -37.2931 163 -37.3840 164 -37.5348 165 -37.3996 166 -38.2487 167 -38.0773 168 -37.2033 169 -37.6803 170 -37.3687 171 -37.3953 172 -37.5718 173 -37.6766 174 -37.9954 175 -37.8265 176 -38.1439 177 -38.2284 178 -37.2260 179 -37.6426 180 -37.3326 181 -37.1591 182 -37.8323 183 -38.0692 184 -38.1545 185 -37.7152 186 -38.2917 187 -38.3262 188 -37.6632 189 -37.7021 190 -37.5598 191 -37.7772 192 -36.8358 193 -37.0042 194 -37.2929 195 -37.5371 196 -39.8145 197 -36.7731 E-fermi : -0.3475 XC(G=0): -7.3941 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9479 2.00000 2 -22.6446 2.00000 3 -22.6231 2.00000 4 -22.5855 2.00000 5 -22.5778 2.00000 6 -22.5318 2.00000 7 -22.5193 2.00000 8 -22.4956 2.00000 9 -22.4181 2.00000 10 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0.005247 11.97726 5.02285 7.32863 -0.004018 0.002490 -0.006357 9.26479 10.57935 4.67177 -0.001664 0.000360 0.003804 3.76133 11.09652 6.72572 -0.003000 -0.000636 -0.008908 12.10412 4.85982 12.11623 -0.005573 -0.003441 0.004312 12.46131 8.97530 10.07344 -0.001537 -0.013739 0.003800 3.08034 6.24204 2.45453 0.002432 0.001082 0.017142 3.32139 10.48351 0.59956 0.005984 -0.000051 0.002401 12.20945 11.48347 12.63384 -0.001964 -0.006069 -0.000363 7.71324 1.04354 10.21521 -0.006991 0.005732 0.009048 4.79282 3.82696 7.95635 -0.001003 0.001309 -0.006624 9.70639 5.75484 13.30191 -0.026683 0.016141 -0.015802 6.44601 8.42476 11.38891 0.008130 -0.002646 -0.000640 10.88912 2.76609 2.61520 -0.019509 0.008813 0.000804 11.90004 11.28092 5.04743 0.002777 0.005411 -0.004831 1.51497 1.27482 4.57823 0.011628 0.006754 -0.000014 10.28257 13.31626 10.30463 0.003633 0.006428 -0.001456 2.25942 3.73064 11.01759 -0.019747 -0.001233 -0.031474 1.23485 1.01606 10.83500 -0.021560 0.016965 -0.007603 4.65771 4.43308 5.11140 0.006091 0.000647 -0.007621 8.13219 7.44387 4.85311 -0.034340 -0.021145 0.017572 2.00318 8.09272 9.16930 -0.009009 -0.000577 0.002347 5.91345 10.59530 9.38228 -0.000903 0.000790 0.000156 6.17514 1.45602 3.14740 -0.003155 0.004983 -0.009995 10.45506 5.65462 9.00081 0.012886 0.003001 -0.004421 12.98242 4.88824 5.20345 -0.021025 0.011002 0.026314 8.74486 10.88800 6.94150 -0.005127 0.000993 0.010228 10.19613 9.68912 2.71918 0.000244 0.002909 -0.001950 1.34537 9.90413 11.91679 0.000239 -0.004365 0.000083 1.03454 5.26094 0.47416 -0.001294 -0.002138 0.007256 5.21398 10.36506 2.42093 -0.004985 -0.003178 0.000654 5.36356 11.62774 4.55417 0.000992 -0.005375 -0.002316 2.18993 9.21612 6.19033 -0.008104 -0.003442 0.006389 2.05222 7.94137 4.05974 -0.013563 -0.004916 0.000475 6.47442 11.56616 6.70878 0.005437 -0.008059 -0.000512 7.49853 0.08731 7.71630 -0.005807 -0.005564 0.001569 3.59030 1.72733 8.50355 -0.006873 0.002943 0.005688 2.56037 13.14893 7.50475 -0.015005 0.002365 0.003836 5.34725 6.19454 9.67148 0.002896 0.009093 -0.003877 8.89083 3.30487 11.88395 -0.000497 -0.004076 0.008254 10.23859 7.71041 0.78433 -0.002865 0.008260 -0.002134 11.98328 9.44559 0.84720 -0.001183 0.005431 0.002226 10.10643 11.47707 11.02066 0.006223 0.013561 -0.009612 8.36878 9.73266 10.92188 0.002107 0.002251 -0.004298 1.26651 11.84978 0.10485 0.023675 -0.006631 -0.014055 1.82562 12.53622 2.42738 0.013925 -0.001441 -0.001643 11.02398 13.06907 3.24437 0.002265 -0.002104 -0.007584 10.46860 12.28463 0.96838 -0.005208 -0.001520 0.000210 1.47622 1.84190 7.60357 0.012855 0.004062 0.001692 10.86095 12.22581 7.70213 -0.002509 -0.001480 -0.003711 9.74350 1.10763 11.94502 -0.003789 -0.001465 -0.000843 9.11006 1.88302 0.72176 -0.021270 -0.000928 0.001744 13.23616 2.66933 1.63626 0.006679 0.006126 0.003631 0.49320 1.84756 12.87378 0.000580 0.000773 0.005773 8.92818 4.06554 1.18038 -0.000723 -0.005626 0.000212 7.01198 5.24409 2.22063 -0.000686 -0.002723 0.004795 8.44702 4.14063 6.12135 -0.005057 0.003331 0.016854 10.34997 2.90629 5.07093 0.008581 -0.008372 0.007002 7.23146 9.09819 7.20888 -0.002029 0.002842 0.001452 3.10677 6.15896 7.17050 -0.001299 -0.003598 -0.003881 1.10373 10.14497 9.29292 0.000846 0.010786 0.002286 13.35376 12.14711 9.93568 -0.011718 -0.002362 -0.003854 3.58686 0.32162 11.54114 0.004979 0.005917 0.006327 4.74382 11.66520 11.04401 0.003226 0.002641 -0.001401 13.17046 3.36768 11.21662 -0.001133 0.004611 0.005089 11.44404 3.42780 9.42676 0.011644 0.001881 -0.001804 1.17250 4.99306 6.90852 0.007404 0.002050 -0.009209 2.91246 4.40167 8.56531 -0.000008 -0.005991 -0.006736 11.76860 7.28172 3.71720 -0.000769 -0.000671 -0.008884 9.69167 8.42541 8.22010 -0.000987 -0.003456 -0.004412 7.75339 10.65125 2.45362 0.001962 0.003723 0.002493 6.33493 12.55071 1.73233 0.000432 0.001965 0.004272 7.82348 1.43824 5.00997 -0.002896 0.005527 0.002738 9.25145 13.00076 5.73949 0.006689 0.001860 0.007890 3.98265 2.72646 3.03667 0.004397 0.001662 -0.001449 2.80864 3.46630 0.95785 0.000946 0.000189 0.003856 5.84254 1.53079 12.05071 0.000639 -0.003708 -0.002284 7.03743 0.86406 0.62363 -0.004373 -0.000473 -0.002960 11.20739 6.62076 10.34137 0.010021 -0.001855 0.004821 3.72489 2.87120 12.19687 -0.003190 -0.002406 0.003029 ----------------------------------------------------------------------------------- total drift: -0.002406 -0.054962 0.025347 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4487565663 eV energy without entropy= -1428.4972749941 energy(sigma->0) = -1428.46492938 d Force = 0.7349468E-04[-0.128E-03, 0.275E-03] d Energy = 0.9953775E-04-0.260E-04 d Force =-0.1255656E+01[-0.125E+01,-0.126E+01] d Ewald =-0.1255655E+01-0.534E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.8516563E-04 (-0.4737548E-02) number of electron 692.0000083 magnetization augmentation part 29.5141383 magnetization free energy = -0.142844867332E+04 energy without entropy= -0.142849716552E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 2) --------------------------------------- eigenvalue-minimisations : 988 total energy-change (2. order) :-0.7794046E-04 (-0.1011965E-03) number of electron 692.0000083 magnetization augmentation part 29.5141976 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9115 0.9115 free energy = -0.142844875126E+04 energy without entropy= -0.142849726855E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 3) --------------------------------------- eigenvalue-minimisations : 732 total energy-change (2. order) : 0.7137329E-05 (-0.2279984E-05) number of electron 692.0000083 magnetization augmentation part 29.5141976 magnetization free energy = -0.142844874413E+04 energy without entropy= -0.142849725526E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1068 2 -55.1899 3 -55.2085 4 -57.1250 5 -55.0490 6 -55.2567 7 -55.2722 8 -55.1573 9 -57.1978 10 -57.2205 11 -55.3147 12 -54.3945 13 -54.2767 14 -55.8268 15 -54.3307 16 -54.4453 17 -55.6392 18 -54.2176 19 -54.3190 20 -55.3601 21 -54.3740 22 -54.2089 23 -57.3813 24 -55.4920 25 -55.4871 26 -57.4248 27 -55.3893 28 -55.4978 29 -55.4636 30 -55.3103 31 -57.3609 32 -57.4089 33 -55.2786 34 -54.0791 35 -54.0320 36 -55.3927 37 -53.8417 38 -54.1032 39 -55.5332 40 -54.0991 41 -54.2673 42 -55.2151 43 -54.2276 44 -54.0864 45 -57.2678 46 -55.2950 47 -55.3730 48 -57.2583 49 -55.2390 50 -55.4456 51 -55.2170 52 -55.1613 53 -56.9078 54 -57.4578 55 -55.3315 56 -54.1651 57 -54.2510 58 -55.6561 59 -54.1354 60 -54.2298 61 -55.9344 62 -54.3378 63 -54.5145 64 -55.3604 65 -54.6242 66 -54.4672 67 -57.1753 68 -55.3510 69 -55.3528 70 -57.2383 71 -55.1959 72 -55.2968 73 -55.3408 74 -55.2723 75 -57.2830 76 -57.1325 77 -55.2624 78 -54.1284 79 -54.1806 80 -55.7074 81 -54.0910 82 -54.1444 83 -56.4199 84 -54.9890 85 -54.9853 86 -56.0033 87 -55.1500 88 -54.5902 89 -57.8344 90 -55.5633 91 -55.5689 92 -57.6785 93 -55.3748 94 -55.4052 95 -55.3857 96 -55.3661 97 -57.3120 98 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occupancy for first ion, spin component: 1 9.124 -4.356 -0.452 -0.028 -0.313 -0.105 -0.003 -0.070 -4.356 2.232 0.286 0.050 0.240 0.067 0.003 0.046 -0.452 0.286 1.884 -0.200 0.248 0.204 -0.039 0.035 -0.028 0.050 -0.200 1.399 0.208 -0.039 0.119 0.027 -0.313 0.240 0.248 0.208 1.529 0.035 0.027 0.131 -0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006 -0.003 0.003 -0.039 0.119 0.027 -0.007 0.011 0.003 -0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 904.81754 904.81754 904.81754 Ewald -3918.29569 18.52088 -2976.63850 -175.10895 2235.37420 1120.19918 Hartree 5932.55263 9590.78658 6501.51802 -311.86695 1139.68753 213.20514 E(xc) -2773.03341 -2774.69165 -2772.34682 1.07187 5.74085 4.86453 Local -10656.46924-18339.88811-12219.40490 515.55466 -3304.96206 -1253.86423 n-local -1259.86141 -1259.12858 -1258.50768 -8.23418 -0.00733 -5.04836 augment 137.01980 139.31911 140.77331 -0.40065 2.33056 0.21978 Kinetic 11614.70616 11706.01770 11662.60223 -19.62404 -79.46848 -75.41467 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.5636148 -14.2465170 -17.1867921 1.3917469 -1.3047137 4.1613574 in kB -12.2285726 -9.3847329 -11.3216061 0.9167976 -0.8594655 2.7412474 external PRESSURE = -10.9783039 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4487441250 eV energy without entropy= -1428.4972552601 energy(sigma->0) = -1428.46491450 d Force = 0.8770918E-05[-0.464E-04, 0.639E-04] d Energy =-0.1244133E-04 0.212E-04 d Force = 0.6276491E+00[ 0.628E+00, 0.627E+00] d Ewald = 0.6276491E+00 0.996E-09 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1157086E-03 (-0.5745122E-02) number of electron 692.0000084 magnetization augmentation part 29.5140297 magnetization free energy = -0.142844886697E+04 energy without entropy= -0.142849734767E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 2) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) :-0.8960869E-04 (-0.1160570E-03) number of electron 692.0000084 magnetization augmentation part 29.5141481 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9886 0.9886 free energy = -0.142844895658E+04 energy without entropy= -0.142849741313E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 3) --------------------------------------- eigenvalue-minimisations : 788 total energy-change (2. order) : 0.6366769E-05 (-0.2771364E-05) number of electron 692.0000084 magnetization augmentation part 29.5141481 magnetization free energy = -0.142844895021E+04 energy without entropy= -0.142849740973E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1069 2 -55.1899 3 -55.2084 4 -57.1251 5 -55.0490 6 -55.2567 7 -55.2722 8 -55.1573 9 -57.1976 10 -57.2204 11 -55.3149 12 -54.3947 13 -54.2771 14 -55.8269 15 -54.3308 16 -54.4454 17 -55.6392 18 -54.2179 19 -54.3192 20 -55.3604 21 -54.3741 22 -54.2089 23 -57.3814 24 -55.4920 25 -55.4871 26 -57.4245 27 -55.3893 28 -55.4977 29 -55.4634 30 -55.3102 31 -57.3615 32 -57.4088 33 -55.2784 34 -54.0792 35 -54.0320 36 -55.3926 37 -53.8418 38 -54.1034 39 -55.5330 40 -54.0989 41 -54.2672 42 -55.2150 43 -54.2275 44 -54.0861 45 -57.2677 46 -55.2951 47 -55.3732 48 -57.2582 49 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charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011 13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015 -0.001 -0.001 -4.303 0.005 -0.003 8.418 -0.008 0.004 -0.002 -0.003 0.005 -4.289 0.002 -0.008 8.397 -0.004 -0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.393 0.004 0.006 8.418 -0.008 0.004 -18.606 0.013 -0.004 0.007 0.009 -0.008 8.397 -0.004 0.013 -18.573 0.011 0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.565 total augmentation occupancy for first ion, spin component: 1 9.123 -4.356 -0.452 -0.028 -0.313 -0.105 -0.003 -0.070 -4.356 2.232 0.286 0.050 0.240 0.067 0.003 0.046 -0.452 0.286 1.884 -0.200 0.248 0.204 -0.039 0.035 -0.028 0.050 -0.200 1.399 0.208 -0.039 0.119 0.027 -0.313 0.240 0.248 0.208 1.529 0.035 0.027 0.131 -0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006 -0.003 0.003 -0.039 0.119 0.027 -0.007 0.011 0.003 -0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 904.81754 904.81754 904.81754 Ewald -3919.55688 17.46064 -2974.81280 -174.72625 2235.38566 1120.57117 Hartree 5931.72191 9590.09645 6502.52010 -311.71356 1139.74507 213.54596 E(xc) -2773.03442 -2774.69306 -2772.34183 1.07318 5.74054 4.86469 Local -10654.41463-18338.19068-12222.13680 515.03259 -3305.03677 -1254.58264 n-local -1259.85630 -1259.12372 -1258.51996 -8.24066 -0.00651 -5.05015 augment 137.01870 139.32107 140.77155 -0.40036 2.33102 0.21974 Kinetic 11614.73463 11706.07415 11662.50898 -19.62553 -79.46897 -75.40182 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.5694554 -14.2376003 -17.1932271 1.3994039 -1.3099475 4.1669459 in kB -12.2324200 -9.3788591 -11.3258451 0.9218416 -0.8629132 2.7449288 external PRESSURE = -10.9790414 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.403385510 13.470739210 13.470739210 0.074608016 0.074234976 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.484E+02 -.135E+02 -.763E+02 0.520E+02 0.146E+02 0.785E+02 -.355E+01 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12.10826 0.79917 0.011107 0.001341 0.006498 0.78547 12.50347 2.10494 -0.007657 0.000597 -0.012456 13.15647 12.80219 2.99477 0.004264 -0.002503 -0.012365 11.82342 12.77744 2.56220 -0.003266 0.006453 0.005986 11.50786 12.35243 1.28826 -0.020083 0.003994 0.007940 12.50161 12.31976 5.28687 -0.000397 -0.005779 -0.003238 12.54668 13.03806 6.56520 0.005594 0.004639 -0.009925 0.19537 0.48948 6.50033 0.003705 0.003477 0.020592 0.68423 0.54017 5.07893 -0.017105 -0.018945 -0.015565 0.61326 1.17953 7.63466 0.003324 0.002817 0.005191 13.24888 0.97254 8.78395 0.015380 -0.005337 -0.006348 12.08601 0.20766 8.75865 -0.011457 0.007345 -0.009430 11.72203 12.89609 7.66947 0.005585 -0.001913 -0.006549 11.39068 0.31120 10.05314 0.018877 0.010176 0.003626 0.04777 1.49652 10.19848 0.006991 0.020458 0.003706 11.86119 1.46961 12.21404 -0.006476 0.002543 -0.013767 10.51360 1.47980 12.61832 -0.010444 0.001235 0.011617 10.15568 1.92327 0.41984 -0.007246 -0.005313 -0.016500 11.13099 2.38947 1.30231 0.010225 -0.008447 -0.001564 12.47385 2.35478 0.92182 0.015303 0.002871 0.009750 12.83993 1.88674 13.13415 0.023820 0.007031 0.017315 9.74148 3.38262 3.06195 -0.005394 0.011546 -0.017298 8.79460 4.02661 2.25779 0.012049 -0.005116 -0.009007 7.72676 4.70847 2.84674 0.003218 -0.005949 -0.005328 7.59480 4.75035 4.23280 -0.007696 0.006911 -0.017038 8.53820 4.09188 5.03420 -0.014109 0.009586 -0.013334 9.60036 3.40777 4.45704 0.005013 -0.001918 0.003706 5.36068 5.37918 5.39827 -0.009721 0.004244 -0.008830 5.09097 6.51948 6.34709 0.007794 0.009169 0.005949 6.20170 7.37162 6.33369 0.002683 0.025681 0.016188 7.13942 6.88398 5.30038 0.032023 0.026793 -0.027425 6.35562 8.44876 7.20362 0.003192 -0.008376 -0.018570 5.29249 8.65566 8.07009 -0.021356 -0.008052 0.000448 4.13683 7.87277 8.03420 -0.009259 -0.015906 -0.012293 4.00384 6.77290 7.18383 -0.010073 0.000983 0.002081 3.13985 8.49381 8.95161 0.041772 0.018326 -0.003409 5.09991 9.75344 9.04688 -0.004603 -0.006829 0.000818 3.04413 10.78448 10.02363 -0.012596 -0.001172 -0.005077 1.68185 10.94485 9.74906 -0.009011 -0.004498 -0.005165 1.01883 12.11843 10.09729 -0.005241 -0.019641 -0.007775 1.72740 13.19532 10.63641 0.003132 -0.028284 -0.001078 3.05463 12.99188 11.02693 0.010896 0.001898 0.006109 3.70612 11.79088 10.74771 0.000711 -0.007009 0.004027 1.49571 3.64961 10.04796 0.008873 -0.004764 0.040619 0.09582 3.07066 10.20541 0.007543 -0.003934 0.007002 12.50068 3.59398 9.21969 -0.002555 0.000088 0.006973 12.89783 4.29864 8.13518 -0.005138 -0.010462 0.002853 0.90269 4.52156 7.85329 -0.012799 -0.005601 -0.003550 1.86062 4.18464 8.74621 0.012628 -0.000280 -0.011274 11.01230 5.86176 7.92391 -0.002526 -0.002044 0.005443 10.81446 6.99159 7.01248 -0.002375 -0.000456 -0.009814 11.45724 6.70423 5.79917 -0.007615 0.012190 0.005435 12.23595 5.45423 5.98300 0.007369 -0.013979 -0.024311 11.33679 7.53264 4.68634 -0.005871 -0.003686 -0.001037 10.58384 8.68197 4.90339 -0.003926 -0.000474 0.009627 10.06444 9.01548 6.15614 0.000035 -0.008099 0.014440 10.13892 8.17802 7.25669 -0.002654 -0.001269 0.002088 9.29346 10.26679 6.03473 0.005512 0.001612 -0.021885 10.05327 9.66839 3.92690 -0.003992 0.004528 -0.009704 8.57300 11.69941 4.15297 -0.004408 0.006307 -0.001937 7.77891 11.59009 3.00726 0.002052 -0.003950 0.003629 6.98920 12.66403 2.59578 -0.001613 -0.001320 -0.003637 6.99672 0.38070 3.34235 0.001649 -0.009841 0.001212 7.83406 0.50242 4.45641 0.003068 -0.001672 0.002045 8.62267 12.90966 4.85690 0.000201 -0.003164 -0.006123 5.55364 1.73957 1.94411 -0.003892 0.008912 -0.005230 4.36782 2.47231 2.04827 0.014450 -0.005312 -0.002401 3.72499 2.87903 0.88180 -0.004496 0.005817 0.007125 4.24463 2.54984 13.09708 0.007355 -0.009300 0.020016 5.42682 1.81428 13.01783 0.003745 -0.005194 -0.003147 6.10169 1.41651 0.70040 -0.009470 0.003055 0.015022 11.99087 6.87260 10.95279 -0.002282 0.001875 0.001194 3.38590 8.48902 1.84171 -0.001566 0.000935 -0.007734 6.16700 2.15019 8.83560 0.007086 0.004019 0.017443 8.35455 7.45015 12.36842 0.007389 0.003331 -0.006561 13.33396 13.01800 4.39254 -0.007085 -0.012728 0.009888 12.21595 1.05591 10.89663 -0.016407 -0.014852 0.008973 6.67046 5.63108 4.88544 -0.009014 -0.012961 0.007267 3.74476 9.65925 9.48896 -0.000030 -0.001554 0.002110 11.97698 5.02226 7.32830 -0.006045 0.009943 -0.003756 9.26473 10.57948 4.67206 -0.000444 -0.000087 0.001094 3.76109 11.09652 6.72613 0.003147 0.003677 -0.015878 12.10371 4.85943 12.11710 -0.005396 -0.005995 0.002209 12.46132 8.97478 10.07363 0.000249 -0.019330 0.009073 3.08013 6.24232 2.45522 0.003049 -0.001444 0.016214 3.32216 10.48302 0.59904 0.002345 -0.000187 0.004457 12.21017 11.48354 12.63335 -0.006315 -0.007661 0.003150 7.71245 1.04374 10.21689 -0.005118 0.004356 0.004533 4.79384 3.82702 7.95589 -0.007665 0.005883 -0.006753 9.70607 5.75537 13.30292 -0.028312 0.016156 -0.022247 6.44637 8.42508 11.38874 0.005072 0.002131 -0.001726 10.88935 2.76639 2.61540 -0.025447 0.008104 -0.003762 11.90044 11.28104 5.04729 0.002079 0.005858 -0.005944 1.51557 1.27464 4.57801 0.014026 0.012910 0.002964 10.28227 13.31684 10.30410 0.002607 0.003362 -0.000880 2.25994 3.73118 11.01695 -0.030244 -0.005302 -0.042729 1.23498 1.01619 10.83502 -0.024326 0.014204 -0.010328 4.65694 4.43362 5.11068 0.008031 -0.007253 -0.007665 8.13180 7.44384 4.85278 -0.043487 -0.025831 0.025497 2.00283 8.09249 9.16981 -0.016704 -0.005610 -0.000149 5.91303 10.59468 9.38198 -0.000633 0.002318 0.000073 6.17534 1.45663 3.14767 -0.003137 0.000597 -0.016052 10.45541 5.65498 9.00094 0.012446 0.000133 -0.005422 12.98190 4.88777 5.20298 -0.020070 0.013204 0.028401 8.74520 10.88827 6.94162 -0.008244 0.000666 0.015538 10.19623 9.68949 2.71940 -0.000788 0.002648 -0.001983 1.34549 9.90344 11.91666 0.000583 -0.001916 -0.000677 1.03431 5.26072 0.47468 -0.000653 -0.005691 0.010094 5.21404 10.36489 2.42099 -0.007210 -0.005517 0.002178 5.36402 11.62748 4.55438 -0.001921 -0.008989 -0.004010 2.18950 9.21643 6.19017 -0.009647 -0.002910 0.009310 2.05156 7.94203 4.05968 -0.015432 -0.007115 0.001616 6.47451 11.56593 6.70930 0.005664 -0.007648 -0.000497 7.49891 0.08688 7.71667 -0.008202 -0.004630 0.002147 3.59078 1.72740 8.50404 -0.008450 0.004393 0.006539 2.56067 13.14930 7.50539 -0.018132 0.001317 0.003610 5.34811 6.19488 9.67072 0.005104 0.007606 -0.002504 8.89018 3.30538 11.88547 0.000795 -0.006392 0.008005 10.23797 7.71096 0.78448 -0.000976 0.011342 -0.003034 11.98323 9.44607 0.84730 0.001531 0.005746 0.004395 10.10759 11.47687 11.01982 0.006530 0.017054 -0.012258 8.36948 9.73278 10.92110 0.002313 0.003388 -0.005095 1.26700 11.84973 0.10460 0.026635 -0.007325 -0.016692 1.82638 12.53624 2.42681 0.014772 -0.001781 -0.001336 11.02456 13.06925 3.24387 0.005232 -0.003033 -0.008605 10.46941 12.28484 0.96804 -0.005942 -0.001227 0.000493 1.47658 1.84194 7.60345 0.008746 0.000467 0.002052 10.86094 12.22664 7.70169 -0.008603 -0.006364 -0.003348 9.74342 1.10727 11.94529 0.000053 -0.000426 -0.000745 9.11004 1.88249 0.72201 -0.013554 -0.001076 -0.002724 13.23613 2.66894 1.63638 0.005771 0.005903 0.001787 0.49328 1.84714 12.87407 -0.001704 0.001664 0.006547 8.92832 4.06533 1.18000 -0.002831 -0.005088 0.006358 7.01138 5.24367 2.22012 0.002177 -0.003990 0.008218 8.44615 4.14075 6.12102 -0.002527 0.002755 0.020854 10.34972 2.90674 5.07094 0.010445 -0.009697 0.007719 7.23081 9.09782 7.20827 -0.002838 0.002787 0.002146 3.10608 6.15917 7.17035 -0.001727 -0.005041 -0.004783 1.10358 10.14489 9.29301 0.002221 0.011435 0.002838 13.35370 12.14700 9.93544 -0.011600 -0.001949 -0.003414 3.58649 0.32140 11.54118 0.008212 0.010851 0.009218 4.74355 11.66501 11.04443 0.006299 0.003515 -0.000677 13.17076 3.36779 11.21654 0.001305 0.003504 0.002717 11.44405 3.42819 9.42699 0.014574 0.002058 -0.002099 1.17195 4.99218 6.90789 0.010504 0.004584 -0.015236 2.91249 4.40102 8.56427 -0.000847 -0.005994 -0.006193 11.76848 7.28169 3.71730 0.000483 -0.001324 -0.013471 9.69184 8.42528 8.22004 -0.001288 -0.003577 -0.004518 7.75337 10.65144 2.45410 0.001951 0.004138 0.002580 6.33470 12.55083 1.73266 0.003028 0.002621 0.007180 7.82345 1.43872 5.01008 -0.002103 0.005051 0.003514 9.25155 13.00103 5.73966 0.007934 0.002849 0.009972 3.98334 2.72744 3.03690 0.003152 0.001974 -0.000020 2.80874 3.46657 0.95818 -0.000244 0.001097 0.004001 5.84180 1.53013 12.05079 0.000134 -0.003133 -0.001604 7.03715 0.86423 0.62361 -0.001065 -0.002782 -0.003684 11.20730 6.62019 10.34162 0.011064 -0.001944 0.005574 3.72423 2.87077 12.19708 -0.003702 -0.001949 0.002465 ----------------------------------------------------------------------------------- total drift: -0.017097 -0.063133 0.021449 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4489502128 eV energy without entropy= -1428.4974097348 energy(sigma->0) = -1428.46510339 d Force = 0.2086765E-03[ 0.184E-03, 0.233E-03] d Energy = 0.2060878E-03 0.259E-05 d Force = 0.4957567E+00[ 0.496E+00, 0.495E+00] d Ewald = 0.4957564E+00 0.372E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000206 1 .order -0.000209 -0.000233 -0.000184 (g-gl).g = 0.363E-02 g.g = 0.327E-02 gl.gl = 0.198E-02 g(Force) = 0.327E-02 g(Stress)= 0.000E+00 ortho =-0.318E-03 gamma = 1.83271 trial = 0.08679 opt step = 0.34718 (harmonic = 0.41597) maximal distance =0.00354097 next E = -1428.449302 (d E = -0.00056) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) : 0.4855426E-03 (-0.5205886E-01) number of electron 692.0000087 magnetization augmentation part 29.5138325 magnetization free energy = -0.142844847104E+04 energy without entropy= -0.142849680356E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 2) --------------------------------------- eigenvalue-minimisations : 996 total energy-change (2. order) :-0.8505581E-03 (-0.1079646E-02) number of electron 692.0000087 magnetization augmentation part 29.5141375 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9560 0.9560 free energy = -0.142844932160E+04 energy without entropy= -0.142849760357E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 3) --------------------------------------- eigenvalue-minimisations : 1068 total energy-change (2. order) : 0.6171795E-04 (-0.2581084E-04) number of electron 692.0000087 magnetization augmentation part 29.5142662 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4877 0.9753 2.0002 free energy = -0.142844925988E+04 energy without entropy= -0.142849753169E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 4) --------------------------------------- eigenvalue-minimisations : 1020 total energy-change (2. order) :-0.2333247E-05 (-0.1477965E-04) number of electron 692.0000087 magnetization augmentation part 29.5140396 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3702 2.2684 0.9211 0.9211 free energy = -0.142844926221E+04 energy without entropy= -0.142849739492E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 5) --------------------------------------- eigenvalue-minimisations : 708 total energy-change (2. order) : 0.7370545E-07 (-0.2664886E-05) number of electron 692.0000087 magnetization augmentation part 29.5140396 magnetization free energy = -0.142844926214E+04 energy without entropy= -0.142849743627E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1069 2 -55.1898 3 -55.2087 4 -57.1262 5 -55.0495 6 -55.2570 7 -55.2722 8 -55.1569 9 -57.1970 10 -57.2205 11 -55.3162 12 -54.3959 13 -54.2790 14 -55.8281 15 -54.3317 16 -54.4462 17 -55.6405 18 -54.2196 19 -54.3205 20 -55.3621 21 -54.3753 22 -54.2104 23 -57.3812 24 -55.4912 25 -55.4866 26 -57.4244 27 -55.3890 28 -55.4971 29 -55.4624 30 -55.3093 31 -57.3617 32 -57.4074 33 -55.2777 34 -54.0792 35 -54.0318 36 -55.3924 37 -53.8417 38 -54.1035 39 -55.5324 40 -54.0976 41 -54.2665 42 -55.2147 43 -54.2276 44 -54.0858 45 -57.2677 46 -55.2954 47 -55.3734 48 -57.2576 49 -55.2389 50 -55.4458 51 -55.2173 52 -55.1610 53 -56.9078 54 -57.4584 55 -55.3311 56 -54.1638 57 -54.2512 58 -55.6556 59 -54.1345 60 -54.2296 61 -55.9345 62 -54.3386 63 -54.5150 64 -55.3606 65 -54.6249 66 -54.4679 67 -57.1731 68 -55.3503 69 -55.3520 70 -57.2399 71 -55.1962 72 -55.2971 73 -55.3411 74 -55.2717 75 -57.2834 76 -57.1313 77 -55.2658 78 -54.1306 79 -54.1836 80 -55.7101 81 -54.0932 82 -54.1471 83 -56.4210 84 -54.9906 85 -54.9851 86 -56.0030 87 -55.1503 88 -54.5911 89 -57.8349 90 -55.5631 91 -55.5687 92 -57.6799 93 -55.3746 94 -55.4054 95 -55.3854 96 -55.3660 97 -57.3112 98 -57.2550 99 -55.4070 100 -54.5029 101 -54.3894 102 -55.8204 103 -54.2705 104 -54.4785 105 -55.4167 106 -53.7447 107 -53.8086 108 -53.6061 109 -53.9343 110 -54.0044 111 -70.2310 112 -70.5767 113 -70.8630 114 -70.8262 115 -70.6434 116 -70.5293 117 -70.5491 118 -70.6495 119 -71.1454 120 -70.7600 121 -77.2255 122 -75.8024 123 -75.7722 124 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0.007389 0.000018 11.33615 7.53232 4.68611 -0.008923 0.000756 -0.001433 10.58312 8.68170 4.90314 -0.001134 -0.005432 0.014381 10.06384 9.01501 6.15600 0.000001 -0.003393 0.011234 10.13851 8.17764 7.25634 0.001752 -0.009872 0.007271 9.29339 10.26665 6.03488 0.001048 0.009702 -0.011157 10.05294 9.66859 3.92719 -0.000940 0.004762 -0.015912 8.57309 11.69983 4.15357 -0.005088 0.007715 -0.002774 7.77902 11.59045 3.00794 -0.006789 0.003175 -0.002089 6.98906 12.66443 2.59628 0.003842 -0.002780 0.000228 6.99691 0.38135 3.34275 -0.004902 -0.012269 -0.004982 7.83413 0.50302 4.45684 0.005296 -0.003461 0.000606 8.62282 12.91023 4.85724 0.000245 -0.003946 -0.003313 5.55375 1.74022 1.94428 0.003315 0.005346 -0.004115 4.36834 2.47318 2.04861 0.006526 -0.003057 -0.003788 3.72494 2.87939 0.88224 -0.000085 0.003441 0.004979 4.24402 2.54955 13.09743 0.001559 -0.006875 0.016285 5.42598 1.81383 13.01793 0.009343 -0.005957 -0.000562 6.10137 1.41669 0.70049 -0.013466 0.004274 0.015187 11.99078 6.87151 10.95325 0.001541 0.008727 0.002826 3.38556 8.48893 1.84187 0.001214 0.001217 0.000008 6.16778 2.15071 8.83608 0.008192 -0.008528 0.019951 8.35477 7.45082 12.36857 0.014284 0.011513 -0.006697 13.33494 13.01807 4.39219 -0.008857 -0.013168 0.014741 12.21560 1.05606 10.89634 0.004208 -0.013689 -0.003463 6.66949 5.63133 4.88444 0.001041 -0.016466 0.011752 3.74420 9.65869 9.48918 0.001089 -0.001267 -0.002794 11.97652 5.02139 7.32776 -0.007984 0.015892 0.002334 9.26464 10.57968 4.67252 0.000108 0.001355 -0.004489 3.76070 11.09652 6.72669 0.013669 0.012037 -0.024650 12.10304 4.85879 12.11848 -0.004672 -0.007152 0.000158 12.46134 8.97384 10.07399 -0.000256 -0.021349 0.009791 3.07983 6.24273 2.45640 0.002073 0.000667 0.011340 3.32339 10.48227 0.59825 -0.003177 -0.009690 0.006614 12.21125 11.48359 12.63261 -0.004695 -0.006091 0.003929 7.71117 1.04410 10.21954 0.000976 -0.007365 0.006992 4.79539 3.82714 7.95512 0.003893 0.003720 0.009055 9.70536 5.75630 13.30432 0.000494 0.006608 -0.003523 6.44699 8.42557 11.38846 -0.002193 0.014417 -0.005313 10.88957 2.76691 2.61570 -0.026935 0.004673 -0.013488 11.90109 11.28127 5.04704 -0.000058 0.003325 -0.008980 1.51660 1.27443 4.57766 0.007281 0.011082 0.011373 10.28182 13.31777 10.30326 0.006343 0.002590 -0.003961 2.26055 3.73200 11.01568 -0.022263 -0.007979 -0.031773 1.23503 1.01650 10.83500 -0.019586 -0.000031 -0.012441 4.65580 4.43445 5.10951 0.003491 -0.023346 -0.009912 8.13087 7.44362 4.85244 -0.013595 -0.008844 0.015759 2.00217 8.09209 9.17063 -0.001952 -0.003255 -0.007676 5.91237 10.59373 9.38152 -0.009251 -0.005418 -0.005025 6.17562 1.45758 3.14801 0.001075 -0.004526 -0.019064 10.45604 5.65556 9.00112 0.007889 -0.004341 0.000961 12.98092 4.88713 5.20247 0.004868 -0.003304 0.003157 8.74568 10.88869 6.94191 -0.005282 -0.006521 0.011871 10.19640 9.69008 2.71974 -0.002689 0.003468 -0.002788 1.34568 9.90233 11.91645 0.001084 0.002623 -0.002192 1.03395 5.26034 0.47553 0.000313 -0.011473 0.014701 5.21410 10.36460 2.42109 -0.011408 -0.009065 0.005922 5.36473 11.62703 4.55469 -0.006709 -0.014828 -0.006848 2.18877 9.21689 6.18997 -0.010961 -0.001295 0.013307 2.05042 7.94301 4.05959 -0.016121 -0.008275 0.003435 6.47468 11.56553 6.71011 0.005127 -0.005125 0.000197 7.49946 0.08617 7.71726 -0.010868 -0.003040 0.003055 3.59148 1.72753 8.50485 -0.010372 0.007196 0.007841 2.56104 13.14989 7.50642 -0.019122 -0.000121 0.002904 5.34948 6.19547 9.66950 0.010136 0.003447 0.000794 8.88915 3.30614 11.88789 0.002514 -0.009408 0.007494 10.23699 7.71190 0.78470 0.001538 0.015153 -0.003812 11.98315 9.44687 0.84749 0.005871 0.005849 0.008277 10.10943 11.47665 11.01843 0.007065 0.019161 -0.013803 8.37060 9.73298 10.91984 0.002734 0.004681 -0.005749 1.26793 11.84962 0.10411 0.027478 -0.007347 -0.017526 1.82768 12.53626 2.42590 0.011301 -0.002424 -0.002391 11.02550 13.06952 3.24305 0.008237 -0.003751 -0.007972 10.47064 12.28515 0.96752 -0.009098 -0.000947 0.000646 1.47721 1.84202 7.60327 0.000497 -0.006273 0.002436 10.86090 12.22792 7.70098 -0.016799 -0.012987 -0.003078 9.74327 1.10670 11.94570 0.006679 0.001389 0.000192 9.10990 1.88165 0.72240 0.002765 -0.001293 -0.011381 13.23611 2.66837 1.63659 0.005175 0.005849 0.000131 0.49339 1.84650 12.87457 -0.001287 0.002988 0.007242 8.92852 4.06497 1.17944 -0.005750 -0.004371 0.013050 7.01047 5.24299 2.21937 0.005788 -0.005785 0.012224 8.44477 4.14096 6.12063 0.001013 0.001765 0.020228 10.34940 2.90740 5.07099 0.011666 -0.010824 0.007548 7.22977 9.09727 7.20734 -0.005768 0.001312 0.002923 3.10500 6.15947 7.17009 -0.003611 -0.008107 -0.006100 1.10338 10.14483 9.29317 0.002161 0.008449 0.001571 13.35354 12.14682 9.93504 -0.010225 -0.001631 -0.002680 3.58595 0.32112 11.54130 0.012747 0.018238 0.013458 4.74316 11.66475 11.04508 0.011013 0.004033 0.000272 13.17121 3.36799 11.21645 0.005004 0.001285 -0.001981 11.44415 3.42880 9.42735 0.015831 0.001784 -0.001524 1.17116 4.99084 6.90684 0.013758 0.007751 -0.023013 2.91251 4.39997 8.56259 0.001032 -0.004974 -0.006031 11.76831 7.28165 3.71738 0.001632 -0.002116 -0.018845 9.69210 8.42507 8.21992 -0.002242 -0.003697 -0.003523 7.75333 10.65177 2.45487 0.001917 0.003820 0.002447 6.33434 12.55104 1.73321 0.006002 0.003260 0.010241 7.82340 1.43949 5.01028 -0.000922 0.003394 0.004177 9.25174 13.00146 5.73997 0.007811 0.003701 0.010388 3.98445 2.72898 3.03724 0.001892 0.001907 0.001559 2.80890 3.46700 0.95871 -0.003930 0.003491 0.004492 5.84066 1.52907 12.05091 -0.000723 -0.002463 -0.000820 7.03670 0.86448 0.62356 0.002473 -0.005611 -0.003971 11.20723 6.61930 10.34204 0.009657 -0.003336 0.004866 3.72316 2.87009 12.19743 -0.002290 -0.002767 0.005515 ----------------------------------------------------------------------------------- total drift: -0.002583 -0.053054 0.025475 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4492621366 eV energy without entropy= -1428.4974362741 energy(sigma->0) = -1428.46532018 d Force = 0.2913226E-03[ 0.295E-04, 0.553E-03] d Energy = 0.3119238E-03-0.206E-04 d Force = 0.1490626E+01[ 0.149E+01, 0.149E+01] d Ewald = 0.1490625E+01 0.129E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.2782076E-03 (-0.1928838E-02) number of electron 692.0000087 magnetization augmentation part 29.5142913 magnetization free energy = -0.142844954042E+04 energy without entropy= -0.142849767548E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 2) --------------------------------------- eigenvalue-minimisations : 1036 total energy-change (2. order) :-0.3686121E-04 (-0.4587061E-04) number of electron 692.0000087 magnetization augmentation part 29.5142129 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9931 0.9931 free energy = -0.142844957728E+04 energy without entropy= -0.142849769750E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 3) --------------------------------------- eigenvalue-minimisations : 572 total energy-change (2. order) : 0.3000700E-05 (-0.1147786E-05) number of electron 692.0000087 magnetization augmentation part 29.5142129 magnetization free energy = -0.142844957428E+04 energy without entropy= -0.142849768393E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1072 2 -55.1898 3 -55.2083 4 -57.1258 5 -55.0491 6 -55.2569 7 -55.2723 8 -55.1574 9 -57.1974 10 -57.2205 11 -55.3164 12 -54.3961 13 -54.2791 14 -55.8285 15 -54.3323 16 -54.4467 17 -55.6404 18 -54.2197 19 -54.3205 20 -55.3620 21 -54.3754 22 -54.2103 23 -57.3811 24 -55.4913 25 -55.4866 26 -57.4241 27 -55.3890 28 -55.4972 29 -55.4626 30 -55.3096 31 -57.3618 32 -57.4072 33 -55.2773 34 -54.0785 35 -54.0315 36 -55.3921 37 -53.8416 38 -54.1031 39 -55.5325 40 -54.0985 41 -54.2672 42 -55.2152 43 -54.2272 44 -54.0856 45 -57.2679 46 -55.2949 47 -55.3731 48 -57.2573 49 -55.2387 50 -55.4455 51 -55.2171 52 -55.1608 53 -56.9073 54 -57.4581 55 -55.3315 56 -54.1638 57 -54.2512 58 -55.6558 59 -54.1348 60 -54.2298 61 -55.9343 62 -54.3381 63 -54.5148 64 -55.3602 65 -54.6245 66 -54.4676 67 -57.1734 68 -55.3507 69 -55.3521 70 -57.2403 71 -55.1959 72 -55.2971 73 -55.3416 74 -55.2725 75 -57.2833 76 -57.1316 77 -55.2665 78 -54.1311 79 -54.1843 80 -55.7104 81 -54.0941 82 -54.1478 83 -56.4221 84 -54.9902 85 -54.9849 86 -56.0031 87 -55.1494 88 -54.5905 89 -57.8348 90 -55.5631 91 -55.5688 92 -57.6803 93 -55.3747 94 -55.4051 95 -55.3854 96 -55.3658 97 -57.3110 98 -57.2553 99 -55.4067 100 -54.5024 101 -54.3886 102 -55.8197 103 -54.2705 104 -54.4786 105 -55.4160 106 -53.7444 107 -53.8085 108 -53.6057 109 -53.9340 110 -54.0039 111 -70.2314 112 -70.5763 113 -70.8628 114 -70.8261 115 -70.6446 116 -70.5298 117 -70.5489 118 -70.6502 119 -71.1461 120 -70.7604 121 -77.2256 122 -75.8018 123 -75.7727 124 -75.8998 125 -75.9592 126 -76.8233 127 -76.0562 128 -76.1460 129 -76.1067 130 -76.1139 131 -77.2602 132 -76.0482 133 -75.8937 134 -75.4919 135 -75.7293 136 -77.1645 137 -75.8042 138 -75.9767 139 -75.9721 140 -75.8402 141 -77.0858 142 -76.6617 143 -76.4057 144 -76.0265 145 -75.9461 146 -37.9111 147 -38.0679 148 -37.5775 149 -37.5868 150 -37.7164 151 -37.7275 152 -37.4413 153 -37.4697 154 -37.7210 155 -37.6179 156 -38.3654 157 -38.1714 158 -37.2352 159 -37.3702 160 -36.9230 161 -37.2407 162 -37.2929 163 -37.3822 164 -37.5334 165 -37.3991 166 -38.2463 167 -38.0800 168 -37.1992 169 -37.6723 170 -37.3674 171 -37.3952 172 -37.5699 173 -37.6744 174 -37.9939 175 -37.8263 176 -38.1438 177 -38.2301 178 -37.2302 179 -37.6441 180 -37.3380 181 -37.1620 182 -37.8308 183 -38.0700 184 -38.1567 185 -37.7164 186 -38.2926 187 -38.3263 188 -37.6623 189 -37.6991 190 -37.5587 191 -37.7757 192 -36.8340 193 -37.0047 194 -37.2912 195 -37.5355 196 -39.8140 197 -36.7705 E-fermi : -0.3459 XC(G=0): -7.3942 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9505 2.00000 2 -22.6466 2.00000 3 -22.6189 2.00000 4 -22.5845 2.00000 5 -22.5796 2.00000 6 -22.5347 2.00000 7 -22.5121 2.00000 8 -22.4949 2.00000 9 -22.4246 2.00000 10 -22.3978 2.00000 11 -22.3553 2.00000 12 -22.3521 2.00000 13 -22.3072 2.00000 14 -22.2445 2.00000 15 -22.1807 2.00000 16 -22.0598 2.00000 17 -22.0453 2.00000 18 -21.9381 2.00000 19 -21.8825 2.00000 20 -21.8502 2.00000 21 -21.8371 2.00000 22 -21.8131 2.00000 23 -21.7578 2.00000 24 -21.6968 2.00000 25 -21.4645 2.00000 26 -20.2414 2.00000 27 -19.9097 2.00000 28 -19.8453 2.00000 29 -19.8360 2.00000 30 -19.7331 2.00000 31 -19.6950 2.00000 32 -19.6904 2.00000 33 -19.6533 2.00000 34 -19.6096 2.00000 35 -19.3376 2.00000 36 -18.1268 2.00000 37 -18.0591 2.00000 38 -17.9335 2.00000 39 -17.8924 2.00000 40 -17.7069 2.00000 41 -17.2447 2.00000 42 -17.0876 2.00000 43 -17.0715 2.00000 44 -16.9323 2.00000 45 -16.8585 2.00000 46 -16.8021 2.00000 47 -16.7231 2.00000 48 -16.6450 2.00000 49 -16.5474 2.00000 50 -16.3557 2.00000 51 -15.9802 2.00000 52 -15.9101 2.00000 53 -15.8169 2.00000 54 -15.7096 2.00000 55 -15.5781 2.00000 56 -15.3237 2.00000 57 -15.2367 2.00000 58 -15.2087 2.00000 59 -15.0303 2.00000 60 -14.9632 2.00000 61 -14.9473 2.00000 62 -14.7392 2.00000 63 -14.7069 2.00000 64 -14.6764 2.00000 65 -14.3789 2.00000 66 -14.2918 2.00000 67 -14.2434 2.00000 68 -14.1772 2.00000 69 -14.1506 2.00000 70 -14.1312 2.00000 71 -14.0415 2.00000 72 -13.9832 2.00000 73 -13.9401 2.00000 74 -13.9269 2.00000 75 -13.8799 2.00000 76 -13.8203 2.00000 77 -13.6666 2.00000 78 -13.5948 2.00000 79 -13.4465 2.00000 80 -13.3379 2.00000 81 -12.9987 2.00000 82 -12.8749 2.00000 83 -12.8464 2.00000 84 -12.7439 2.00000 85 -12.6157 2.00000 86 -12.5227 2.00000 87 -12.5088 2.00000 88 -12.4616 2.00000 89 -12.4033 2.00000 90 -12.2423 2.00000 91 -12.1315 2.00000 92 -11.9606 2.00000 93 -11.9238 2.00000 94 -11.6982 2.00000 95 -11.6601 2.00000 96 -11.5728 2.00000 97 -11.4199 2.00000 98 -11.4039 2.00000 99 -11.2770 2.00000 100 -11.1646 2.00000 101 -11.1244 2.00000 102 -11.0239 2.00000 103 -10.9981 2.00000 104 -10.9520 2.00000 105 -10.9315 2.00000 106 -10.8512 2.00000 107 -10.7884 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 904.81754 904.81754 904.81754 Ewald -3923.55714 13.82668 -2968.77573 -173.19131 2235.48903 1122.01357 Hartree 5928.94464 9587.75796 6506.00651 -311.11211 1140.00458 214.66951 E(xc) -2773.03967 -2774.69990 -2772.32846 1.07804 5.73975 4.86558 Local -10647.72546-18332.40356-12231.36581 512.97680 -3305.41080 -1257.12556 n-local -1259.84746 -1259.10085 -1258.54190 -8.25324 0.00097 -5.06366 augment 137.01483 139.32627 140.76730 -0.40104 2.33184 0.21861 Kinetic 11614.78450 11706.24710 11662.24715 -19.66631 -79.49106 -75.38589 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.6082250 -14.2287601 -17.1734028 1.4308455 -1.3356872 4.1921576 in kB -12.2579590 -9.3730357 -11.3127860 0.9425534 -0.8798689 2.7615367 external PRESSURE 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0.000200 0.002757 5.34977 6.19559 9.66931 0.008923 0.005281 0.000026 8.88901 3.30619 11.88833 0.002504 -0.009668 0.007644 10.23684 7.71215 0.78471 0.001631 0.014148 -0.002819 11.98318 9.44703 0.84757 0.003396 0.005365 0.006305 10.10978 11.47675 11.01812 0.007087 0.014204 -0.010381 8.37079 9.73305 10.91960 0.004830 0.003697 -0.003738 1.26826 11.84955 0.10391 0.023498 -0.006075 -0.014181 1.82796 12.53624 2.42573 0.007740 -0.002375 -0.002858 11.02571 13.06953 3.24286 0.005737 -0.002464 -0.004653 10.47077 12.28520 0.96744 -0.010333 -0.001085 0.000238 1.47731 1.84199 7.60326 0.002591 -0.004666 0.002573 10.86078 12.22804 7.70084 -0.013946 -0.011136 -0.003667 9.74329 1.10661 11.94577 0.004470 0.000330 -0.001556 9.10989 1.88151 0.72239 0.000740 -0.001019 -0.009985 13.23615 2.66832 1.63663 0.007420 0.007064 0.003109 0.49340 1.84642 12.87470 0.003476 0.002778 0.005832 8.92852 4.06488 1.17944 -0.005407 -0.004200 0.009192 7.01036 5.24284 2.21933 0.005670 -0.005737 0.010723 8.44455 4.14101 6.12071 0.001149 0.001775 0.013476 10.34943 2.90743 5.07105 0.008943 -0.009010 0.005534 7.22957 9.09719 7.20721 -0.003523 0.003620 0.003147 3.10480 6.15946 7.17001 -0.004840 -0.009606 -0.006839 1.10336 10.14488 9.29321 0.000235 0.005355 -0.000034 13.35344 12.14678 9.93496 -0.008698 -0.001732 -0.002517 3.58595 0.32119 11.54141 0.011492 0.015842 0.012022 4.74317 11.66474 11.04519 0.008986 0.003370 -0.000437 13.17132 3.36803 11.21643 0.004482 0.001293 -0.000579 11.44427 3.42891 9.42740 0.010792 0.000625 0.000591 1.17113 4.99067 6.90651 0.011603 0.003864 -0.016244 2.91253 4.39977 8.56228 0.001478 -0.004957 -0.007143 11.76829 7.28163 3.71726 -0.000215 -0.001300 -0.015712 9.69213 8.42502 8.21988 -0.002849 -0.003904 -0.001864 7.75334 10.65184 2.45501 0.001734 0.002950 0.001937 6.33432 12.55110 1.73337 0.004958 0.002979 0.008616 7.82339 1.43964 5.01034 -0.000554 0.001636 0.003252 9.25183 13.00156 5.74009 0.005929 0.003246 0.007574 3.98464 2.72924 3.03731 0.002738 0.001431 0.000406 2.80890 3.46709 0.95883 -0.003621 0.003468 0.004598 5.84047 1.52889 12.05092 -0.000195 -0.002813 -0.001218 7.03665 0.86448 0.62353 -0.000182 -0.004068 -0.002722 11.20729 6.61913 10.34214 0.008441 -0.003792 0.003962 3.72297 2.86997 12.19752 -0.000942 -0.003694 0.008047 ----------------------------------------------------------------------------------- total drift: -0.010976 -0.055124 0.022467 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4495742784 eV energy without entropy= -1428.4976839262 energy(sigma->0) = -1428.46561083 d Force = 0.3109822E-03[ 0.264E-03, 0.358E-03] d Energy = 0.3121418E-03-0.116E-05 d Force = 0.1065955E+00[ 0.106E+00, 0.107E+00] d Ewald = 0.1065950E+00 0.468E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000312 1 .order -0.000311 -0.000358 -0.000264 (g-gl).g = 0.983E-03 g.g = 0.255E-02 gl.gl = 0.327E-02 g(Force) = 0.255E-02 g(Stress)= 0.000E+00 ortho = 0.113E-03 gamma = 0.30081 trial = 0.13887 opt step = 0.52608 (harmonic = 0.52608) maximal distance =0.00179152 next E = -1428.449941 (d E = -0.00068) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.8055545E-04 (-0.1485022E-01) number of electron 692.0000088 magnetization augmentation part 29.5147902 magnetization free energy = -0.142844965783E+04 energy without entropy= -0.142849773079E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 2) --------------------------------------- eigenvalue-minimisations : 1028 total energy-change (2. order) :-0.2641585E-03 (-0.3437977E-03) number of electron 692.0000088 magnetization augmentation part 29.5144782 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9960 0.9960 free energy = -0.142844992199E+04 energy without entropy= -0.142849797041E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 3) --------------------------------------- eigenvalue-minimisations : 1060 total energy-change (2. order) : 0.2417778E-04 (-0.1060040E-04) number of electron 692.0000088 magnetization augmentation part 29.5146161 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4481 1.0041 1.8921 free energy = -0.142844989782E+04 energy without entropy= -0.142849795127E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 4) --------------------------------------- eigenvalue-minimisations : 916 total energy-change (2. order) : 0.3072870E-05 (-0.4130572E-05) number of electron 692.0000088 magnetization augmentation part 29.5146161 magnetization free energy = -0.142844989474E+04 energy without entropy= -0.142849788963E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1069 2 -55.1894 3 -55.2078 4 -57.1258 5 -55.0490 6 -55.2566 7 -55.2722 8 -55.1572 9 -57.1970 10 -57.2199 11 -55.3166 12 -54.3961 13 -54.2789 14 -55.8289 15 -54.3331 16 -54.4475 17 -55.6414 18 -54.2204 19 -54.3208 20 -55.3629 21 -54.3767 22 -54.2116 23 -57.3804 24 -55.4913 25 -55.4864 26 -57.4247 27 -55.3892 28 -55.4976 29 -55.4630 30 -55.3098 31 -57.3608 32 -57.4061 33 -55.2764 34 -54.0776 35 -54.0309 36 -55.3915 37 -53.8412 38 -54.1023 39 -55.5336 40 -54.1001 41 -54.2687 42 -55.2168 43 -54.2285 44 -54.0874 45 -57.2685 46 -55.2937 47 -55.3718 48 -57.2568 49 -55.2369 50 -55.4441 51 -55.2161 52 -55.1605 53 -56.9060 54 -57.4571 55 -55.3328 56 -54.1643 57 -54.2517 58 -55.6567 59 -54.1357 60 -54.2309 61 -55.9335 62 -54.3363 63 -54.5134 64 -55.3590 65 -54.6244 66 -54.4675 67 -57.1717 68 -55.3504 69 -55.3511 70 -57.2404 71 -55.1955 72 -55.2968 73 -55.3411 74 -55.2715 75 -57.2823 76 -57.1330 77 -55.2690 78 -54.1323 79 -54.1860 80 -55.7123 81 -54.0971 82 -54.1502 83 -56.4234 84 -54.9887 85 -54.9841 86 -56.0027 87 -55.1467 88 -54.5876 89 -57.8340 90 -55.5626 91 -55.5685 92 -57.6801 93 -55.3748 94 -55.4048 95 -55.3853 96 -55.3653 97 -57.3112 98 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431 6.7658 0.00000 432 6.7878 0.00000 433 6.7997 0.00000 434 6.8571 0.00000 435 6.8639 0.00000 436 6.9152 0.00000 437 6.9487 0.00000 438 6.9819 0.00000 439 7.0058 0.00000 440 7.0535 0.00000 441 7.0725 0.00000 442 7.0936 0.00000 443 7.1435 0.00000 444 7.2016 0.00000 445 7.2079 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011 13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015 -0.001 -0.001 -4.303 0.005 -0.003 8.418 -0.008 0.004 -0.002 -0.003 0.005 -4.289 0.002 -0.008 8.397 -0.004 -0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.393 0.004 0.006 8.418 -0.008 0.004 -18.606 0.013 -0.004 0.007 0.009 -0.008 8.397 -0.004 0.013 -18.574 0.011 0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.565 total augmentation occupancy for first ion, spin component: 1 9.114 -4.351 -0.449 -0.028 -0.313 -0.105 -0.003 -0.070 -4.351 2.229 0.284 0.050 0.240 0.067 0.003 0.046 -0.449 0.284 1.883 -0.201 0.248 0.203 -0.039 0.035 -0.028 0.050 -0.201 1.399 0.208 -0.039 0.119 0.027 -0.313 0.240 0.248 0.208 1.528 0.035 0.027 0.131 -0.105 0.067 0.203 -0.039 0.035 0.026 -0.007 0.006 -0.003 0.003 -0.039 0.119 0.027 -0.007 0.011 0.003 -0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 904.81754 904.81754 904.81754 Ewald -3924.15424 12.57077 -2967.21890 -172.11692 2235.67901 1122.93227 Hartree 5928.26262 9586.95360 6507.25534 -310.75207 1140.15018 215.02173 E(xc) -2773.04216 -2774.70441 -2772.32844 1.08109 5.73984 4.86754 Local -10646.34684-18330.38576-12234.17914 511.65960 -3305.70994 -1258.27340 n-local -1259.84354 -1259.08645 -1258.56074 -8.25946 0.00857 -5.08009 augment 137.01664 139.32885 140.77291 -0.40322 2.32951 0.21615 Kinetic 11614.74072 11706.28214 11662.30799 -19.74070 -79.55424 -75.43777 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.5492429 -14.2237192 -17.1334523 1.4683225 -1.3570735 4.2464209 in kB -12.2191052 -9.3697151 -11.2864691 0.9672410 -0.8939569 2.7972820 external PRESSURE = -10.9584298 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 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----------------------------------------------------------------------------------------------- 0.950E+01 0.546E+01 0.601E+02 -.108E-12 -.153E-12 0.172E-11 -.947E+01 -.549E+01 -.601E+02 -.151E-01 -.160E-01 -.180E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.52875 5.97971 11.87224 -0.008746 -0.023635 0.006808 0.29118 6.67802 12.47079 -0.005873 0.005744 -0.004533 0.37958 7.95160 11.89084 -0.005997 -0.004095 -0.001852 12.70375 8.06708 10.85895 0.015703 -0.026001 0.028240 1.30356 8.89475 12.32540 -0.003986 0.003764 -0.006869 2.11490 8.48037 13.37455 0.002831 -0.004631 -0.000343 2.03802 7.19855 0.46753 0.000593 0.003335 -0.003372 1.13075 6.24576 0.02109 -0.008138 -0.013922 0.005598 2.88407 7.17063 1.68719 0.004330 -0.002431 0.008177 3.01039 9.31093 0.74342 0.000758 -0.016856 0.001544 3.64130 9.06932 3.11520 -0.000087 0.001967 -0.000813 4.57457 10.09385 3.25906 0.006754 0.009517 0.000011 4.65596 10.80611 4.45692 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0.001654 -0.002811 13.17161 3.36814 11.21635 0.002572 0.001568 0.003881 11.44461 3.42922 9.42753 -0.003924 -0.002925 0.006437 1.17103 4.99021 6.90561 0.004929 -0.006347 0.003228 2.91256 4.39921 8.56142 0.003165 -0.003936 -0.009549 11.76825 7.28157 3.71694 -0.005343 0.001191 -0.006607 9.69221 8.42485 8.21976 -0.004560 -0.004373 0.002924 7.75336 10.65206 2.45540 0.001122 0.001107 0.000688 6.33428 12.55125 1.73380 0.002451 0.002070 0.004387 7.82335 1.44005 5.01051 0.000219 -0.003448 0.000718 9.25206 13.00182 5.74042 0.000309 0.001800 -0.000617 3.98517 2.72996 3.03749 0.004299 -0.000154 -0.002532 2.80889 3.46734 0.95915 -0.003253 0.003297 0.004815 5.83995 1.52837 12.05096 0.000945 -0.003488 -0.001920 7.03650 0.86449 0.62343 -0.008476 0.000557 0.000424 11.20743 6.61867 10.34241 0.004395 -0.005236 0.000981 3.72245 2.86961 12.19778 0.003018 -0.006213 0.015274 ----------------------------------------------------------------------------------- total drift: 0.008811 -0.045073 0.017812 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4498947424 eV energy without entropy= -1428.4978896268 energy(sigma->0) = -1428.46589304 d Force = 0.2999580E-03[-0.135E-03, 0.735E-03] d Energy = 0.3204640E-03-0.205E-04 d Force = 0.2961798E+00[ 0.295E+00, 0.297E+00] d Ewald = 0.2961793E+00 0.530E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.2002760E-03 (-0.1672268E-02) number of electron 692.0000089 magnetization augmentation part 29.5147316 magnetization free energy = -0.142845009809E+04 energy without entropy= -0.142849811303E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 2) --------------------------------------- eigenvalue-minimisations : 1012 total energy-change (2. order) :-0.2807909E-04 (-0.3679785E-04) number of electron 692.0000088 magnetization augmentation part 29.5144962 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9213 0.9213 free energy = -0.142845012617E+04 energy without entropy= -0.142849812437E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 3) --------------------------------------- eigenvalue-minimisations : 572 total energy-change (2. order) : 0.2528941E-05 (-0.1063345E-05) number of electron 692.0000088 magnetization augmentation part 29.5144962 magnetization free energy = -0.142845012364E+04 energy without entropy= -0.142849812369E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1074 2 -55.1895 3 -55.2076 4 -57.1254 5 -55.0488 6 -55.2568 7 -55.2723 8 -55.1576 9 -57.1972 10 -57.2198 11 -55.3168 12 -54.3965 13 -54.2794 14 -55.8296 15 -54.3337 16 -54.4480 17 -55.6416 18 -54.2205 19 -54.3209 20 -55.3630 21 -54.3768 22 -54.2115 23 -57.3803 24 -55.4911 25 -55.4862 26 -57.4246 27 -55.3890 28 -55.4972 29 -55.4628 30 -55.3097 31 -57.3604 32 -57.4060 33 -55.2762 34 -54.0773 35 -54.0306 36 -55.3909 37 -53.8410 38 -54.1022 39 -55.5330 40 -54.1006 41 -54.2690 42 -55.2167 43 -54.2281 44 -54.0870 45 -57.2684 46 -55.2933 47 -55.3714 48 -57.2566 49 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0.003 -0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 904.81754 904.81754 904.81754 Ewald -3924.49724 12.02415 -2966.67587 -171.90099 2235.64621 1123.15647 Hartree 5927.95229 9586.49301 6507.64813 -310.69823 1140.14868 215.19405 E(xc) -2773.03946 -2774.70218 -2772.32469 1.08184 5.73983 4.86806 Local -10645.69590-18329.39427-12235.13705 511.40580 -3305.67606 -1258.66123 n-local -1259.83490 -1259.08060 -1258.55457 -8.26165 0.00694 -5.07789 augment 137.01567 139.32605 140.77289 -0.40294 2.32915 0.21507 Kinetic 11614.70128 11706.24671 11662.27303 -19.75671 -79.56441 -75.45805 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- 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12.47420 2.35460 0.92245 0.003185 -0.007161 -0.011798 12.84061 1.88645 13.13467 -0.020413 -0.000435 0.001620 9.74092 3.38322 3.06122 0.000014 0.006748 0.010712 8.79434 4.02634 2.25679 -0.003328 0.000809 0.002925 7.72598 4.70772 2.84559 -0.004004 0.002265 -0.014392 7.59333 4.75061 4.23131 0.001803 -0.004365 -0.002543 8.53683 4.09246 5.03323 -0.008621 0.006463 0.014731 9.59978 3.40849 4.45683 0.000779 0.001076 -0.000038 5.35907 5.37969 5.39650 -0.016484 -0.008862 -0.010535 5.08938 6.51961 6.34606 -0.001678 -0.000484 -0.001653 6.19992 7.37193 6.33272 0.003802 -0.002536 -0.009271 7.13808 6.88439 5.29912 -0.042112 -0.021175 0.008669 6.35367 8.44827 7.20217 -0.010924 0.011029 0.010639 5.29016 8.65456 8.06906 0.008935 0.006120 -0.005982 4.13490 7.87175 8.03320 -0.009519 0.002963 -0.000491 4.00185 6.77242 7.18253 -0.001203 0.000637 -0.000587 3.13931 8.49338 8.95161 -0.030232 -0.011841 0.009101 5.09840 9.75232 9.04620 -0.009348 -0.023686 -0.006191 3.04347 10.78392 10.02419 -0.005356 -0.005643 -0.006329 1.68129 10.94443 9.74918 0.005190 -0.004418 -0.000569 1.01830 12.11763 10.09700 -0.014887 0.001400 -0.002926 1.72712 13.19442 10.63605 -0.000510 0.008300 0.010306 3.05452 12.99166 11.02726 -0.003187 -0.001158 0.001867 3.70573 11.79033 10.74839 0.005471 -0.008793 0.003671 1.49645 3.64901 10.04716 -0.037328 0.009945 -0.069914 0.09659 3.07053 10.20533 -0.009174 0.002186 0.006388 12.50084 3.59399 9.22017 0.015510 0.013867 -0.017457 12.89727 4.29747 8.13427 -0.011232 -0.015238 0.016744 0.90203 4.51928 7.85159 -0.002960 0.019292 -0.040368 1.86080 4.18319 8.74350 -0.001787 -0.019958 0.019710 11.01236 5.86130 7.92343 -0.005406 0.003131 -0.000537 10.81336 6.99062 7.01147 -0.002951 -0.008051 0.007191 11.45557 6.70330 5.79839 0.002122 0.003835 -0.009281 12.23445 5.45301 5.98179 -0.005537 -0.000261 -0.004775 11.33538 7.53207 4.68585 0.000598 -0.005571 -0.011522 10.58252 8.68134 4.90340 -0.004251 0.004713 -0.004254 10.06337 9.01458 6.15625 -0.003684 0.008641 -0.001264 10.13825 8.17703 7.25633 -0.003214 -0.000307 0.003406 9.29334 10.26689 6.03473 -0.003414 0.004428 0.017571 10.05268 9.66887 3.92697 0.003086 -0.005643 0.012471 8.57299 11.70038 4.15391 -0.000320 -0.004475 -0.004761 7.77888 11.59082 3.00839 -0.002095 0.000481 0.000860 6.98908 12.66464 2.59666 0.001212 -0.000483 0.000687 6.99689 0.38147 3.34291 -0.001470 0.003026 0.003008 7.83433 0.50338 4.45717 -0.004714 0.004152 -0.005135 8.62299 12.91055 4.85745 0.007993 0.005681 0.014064 5.55394 1.74089 1.94432 0.002163 0.000962 0.007024 4.36889 2.47378 2.04878 -0.008184 0.010028 0.008647 3.72492 2.87978 0.88277 0.001740 0.001056 0.005470 4.24360 2.54909 13.09817 -0.002601 -0.003935 -0.008579 5.42564 1.81330 13.01803 -0.004513 0.000389 0.010046 6.10077 1.41690 0.70097 0.016080 -0.012008 -0.014538 11.99074 6.87095 10.95370 -0.005308 -0.006439 0.006436 3.38538 8.48893 1.84204 0.007457 0.004154 0.013416 6.16860 2.15075 8.83705 -0.005913 -0.019401 -0.003729 8.35539 7.45169 12.36842 -0.003961 -0.002763 -0.012436 13.33541 13.01768 4.39229 0.005447 -0.005528 -0.025915 12.21553 1.05577 10.89606 0.014468 0.007456 0.013640 6.66878 5.63100 4.88410 -0.004318 0.002991 0.005761 3.74380 9.65826 9.48928 0.000212 0.006977 0.002675 11.97593 5.02125 7.32743 0.003963 0.002176 0.002934 9.26455 10.57991 4.67269 -0.002926 0.007845 -0.008624 3.76090 11.09695 6.72625 0.012387 0.011376 -0.017325 12.10240 4.85820 12.11949 0.003775 0.019921 -0.007443 12.46130 8.97252 10.07446 -0.010040 0.009807 -0.019735 3.07967 6.24307 2.45768 -0.001011 0.000343 0.006176 3.32422 10.48146 0.59787 0.003387 0.011667 0.000750 12.21194 11.48344 12.63224 0.001901 0.000424 0.017815 7.71025 1.04409 10.22180 0.000629 -0.009700 0.007473 4.79671 3.82735 7.95486 0.005826 -0.000057 0.006380 9.70485 5.75721 13.30528 0.002630 0.002095 0.000366 6.44745 8.42632 11.38808 0.012885 -0.012369 -0.002237 10.88884 2.76744 2.61541 -0.009270 -0.004304 -0.020643 11.90154 11.28151 5.04652 -0.007126 -0.007903 -0.009592 1.51752 1.27456 4.57782 -0.016323 -0.012776 0.012690 10.28172 13.31857 10.30249 0.006694 0.003261 -0.002102 2.26049 3.73236 11.01396 0.034428 -0.002583 0.047431 1.23446 1.01664 10.83457 0.004425 -0.023135 -0.005196 4.65510 4.43434 5.10830 0.009496 -0.001639 -0.003313 8.12992 7.44327 4.85263 0.028359 0.016597 -0.008395 2.00179 8.09175 9.17094 0.030143 0.010661 -0.011627 5.91168 10.59297 9.38106 0.017320 0.021723 0.006443 6.17591 1.45810 3.14762 0.010469 -0.010876 -0.004474 10.45680 5.65584 9.00128 0.006631 -0.004564 0.001537 12.98030 4.88656 5.20223 -0.008231 0.004218 0.008696 8.74590 10.88874 6.94246 0.002663 -0.012753 -0.006738 10.19643 9.69066 2.71981 -0.001550 0.004018 -0.016354 1.34586 9.90157 11.91622 0.000830 -0.003120 -0.000182 1.03369 5.25971 0.47668 0.002075 0.006696 0.007283 5.21377 10.36408 2.42137 -0.002925 -0.002881 0.000730 5.36505 11.62618 4.55468 0.001166 -0.003690 -0.003027 2.18788 9.21722 6.19026 0.001780 0.005899 0.001761 2.04904 7.94351 4.05965 -0.001455 0.006206 0.003679 6.47497 11.56507 6.71074 0.000622 0.003251 0.003426 7.49953 0.08553 7.71783 0.001166 -0.001463 0.005123 3.59167 1.72786 8.50573 -0.000712 0.000381 0.004368 2.56073 13.15034 7.50730 0.007249 0.001629 0.001937 5.35086 6.19607 9.66860 0.003856 0.011817 -0.002280 8.88847 3.30637 11.88999 0.001171 -0.009154 0.006585 10.23631 7.71314 0.78475 0.001833 0.009247 0.001238 11.98326 9.44767 0.84789 -0.004431 0.003437 0.000131 10.11108 11.47710 11.01694 0.006606 -0.002834 0.002309 8.37157 9.73329 10.91872 0.010581 0.000565 0.002894 1.26955 11.84928 0.10317 0.009250 -0.002047 -0.003069 1.82900 12.53618 2.42511 -0.002738 -0.002215 -0.003123 11.02647 13.06960 3.24219 -0.001893 0.001302 0.005695 10.47123 12.28536 0.96714 -0.011343 -0.001586 -0.000129 1.47774 1.84188 7.60322 0.010644 0.001720 0.002917 10.86031 12.22845 7.70032 -0.002366 -0.003917 -0.005447 9.74336 1.10630 11.94599 -0.002600 -0.002777 -0.006986 9.10985 1.88098 0.72231 -0.005979 0.000388 -0.004846 13.23632 2.66817 1.63681 0.013627 0.010727 0.011789 0.49350 1.84612 12.87519 0.016224 0.002180 0.001108 8.92847 4.06454 1.17942 -0.003766 -0.003497 -0.005521 7.00997 5.24226 2.21920 0.003405 -0.003693 0.003097 8.44376 4.14118 6.12095 0.001332 0.002138 -0.010361 10.34952 2.90754 5.07127 -0.002421 -0.001590 -0.002705 7.22881 9.09693 7.20674 0.002935 0.010865 0.004827 3.10403 6.15938 7.16966 -0.009199 -0.015491 -0.009284 1.10326 10.14504 9.29332 -0.006883 -0.006218 -0.006220 13.35307 12.14662 9.93464 -0.004870 -0.002047 -0.002068 3.58597 0.32151 11.54184 0.005464 0.005055 0.005224 4.74322 11.66469 11.04557 0.001613 0.000586 -0.003363 13.17172 3.36819 11.21634 0.002126 0.001886 0.005763 11.44471 3.42931 9.42760 -0.005026 -0.003200 0.007241 1.17102 4.99004 6.90532 0.003941 -0.007110 0.004156 2.91258 4.39900 8.56109 0.002783 -0.004465 -0.009084 11.76821 7.28156 3.71681 -0.006642 0.001725 -0.004487 9.69221 8.42478 8.21973 -0.005066 -0.004494 0.004655 7.75338 10.65214 2.45553 0.001008 0.000474 0.000268 6.33427 12.55131 1.73397 0.001527 0.001737 0.002629 7.82334 1.44017 5.01057 0.000406 -0.004554 -0.000099 9.25214 13.00192 5.74053 -0.000074 0.001668 -0.001422 3.98536 2.73021 3.03754 0.004210 0.000091 -0.001819 2.80888 3.46744 0.95928 -0.002371 0.002984 0.004840 5.83978 1.52818 12.05096 0.000735 -0.003314 -0.000834 7.03641 0.86449 0.62340 -0.008190 0.000323 0.000965 11.20750 6.61850 10.34251 0.002849 -0.005235 -0.000501 3.72229 2.86947 12.19793 0.002990 -0.006310 0.015030 ----------------------------------------------------------------------------------- total drift: -0.009650 -0.054390 0.012478 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4501236414 eV energy without entropy= -1428.4981236880 energy(sigma->0) = -1428.46612366 d Force = 0.2228509E-03[ 0.201E-03, 0.244E-03] d Energy = 0.2288990E-03-0.605E-05 d Force = 0.3465984E+00[ 0.347E+00, 0.347E+00] d Ewald = 0.3465982E+00 0.168E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000229 1 .order -0.000223 -0.000244 -0.000201 (g-gl).g = 0.381E-02 g.g = 0.335E-02 gl.gl = 0.255E-02 g(Force) = 0.335E-02 g(Stress)= 0.000E+00 ortho =-0.350E-03 gamma = 1.49721 trial = 0.08644 opt step = 0.34577 (harmonic = 0.48858) maximal distance =0.00185583 next E = -1428.450586 (d E = -0.00069) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.9765134E-04 (-0.1489306E-01) number of electron 692.0000089 magnetization augmentation part 29.5147969 magnetization free energy = -0.142845022382E+04 energy without entropy= -0.142849820048E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 2) --------------------------------------- eigenvalue-minimisations : 1004 total energy-change (2. order) :-0.2340808E-03 (-0.3146723E-03) number of electron 692.0000089 magnetization augmentation part 29.5142443 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9367 0.9367 free energy = -0.142845045790E+04 energy without entropy= -0.142849845388E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 3) --------------------------------------- eigenvalue-minimisations : 1060 total energy-change (2. order) : 0.2077520E-04 (-0.1072574E-04) number of electron 692.0000089 magnetization augmentation part 29.5143033 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4150 0.9672 1.8629 free energy = -0.142845043713E+04 energy without entropy= -0.142849842645E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 4) --------------------------------------- eigenvalue-minimisations : 916 total energy-change (2. order) : 0.2164830E-05 (-0.5175198E-05) number of electron 692.0000089 magnetization augmentation part 29.5143033 magnetization free energy = -0.142845043496E+04 energy without entropy= -0.142849839603E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1074 2 -55.1895 3 -55.2082 4 -57.1247 5 -55.0498 6 -55.2574 7 -55.2731 8 -55.1580 9 -57.1977 10 -57.2193 11 -55.3168 12 -54.3960 13 -54.2783 14 -55.8302 15 -54.3343 16 -54.4488 17 -55.6425 18 -54.2204 19 -54.3205 20 -55.3633 21 -54.3776 22 -54.2123 23 -57.3795 24 -55.4909 25 -55.4858 26 -57.4256 27 -55.3886 28 -55.4967 29 -55.4627 30 -55.3096 31 -57.3589 32 -57.4054 33 -55.2753 34 -54.0760 35 -54.0298 36 -55.3902 37 -53.8408 38 -54.1015 39 -55.5334 40 -54.1014 41 -54.2696 42 -55.2173 43 -54.2285 44 -54.0880 45 -57.2683 46 -55.2933 47 -55.3708 48 -57.2565 49 -55.2365 50 -55.4438 51 -55.2153 52 -55.1609 53 -56.9053 54 -57.4577 55 -55.3329 56 -54.1644 57 -54.2514 58 -55.6573 59 -54.1367 60 -54.2317 61 -55.9331 62 -54.3347 63 -54.5127 64 -55.3589 65 -54.6247 66 -54.4679 67 -57.1726 68 -55.3515 69 -55.3521 70 -57.2396 71 -55.1963 72 -55.2972 73 -55.3414 74 -55.2723 75 -57.2831 76 -57.1328 77 -55.2703 78 -54.1330 79 -54.1867 80 -55.7130 81 -54.0991 82 -54.1515 83 -56.4246 84 -54.9923 85 -54.9855 86 -56.0040 87 -55.1491 88 -54.5905 89 -57.8324 90 -55.5619 91 -55.5682 92 -57.6801 93 -55.3750 94 -55.4047 95 -55.3848 96 -55.3644 97 -57.3116 98 -57.2565 99 -55.4070 100 -54.5026 101 -54.3882 102 -55.8205 103 -54.2712 104 -54.4796 105 -55.4154 106 -53.7429 107 -53.8081 108 -53.6056 109 -53.9334 110 -54.0027 111 -70.2329 112 -70.5735 113 -70.8638 114 -70.8231 115 -70.6470 116 -70.5294 117 -70.5488 118 -70.6529 119 -71.1464 120 -70.7617 121 -77.2278 122 -75.8015 123 -75.7708 124 -75.9002 125 -75.9579 126 -76.8191 127 -76.0527 128 -76.1489 129 -76.1030 130 -76.1124 131 -77.2575 132 -76.0478 133 -75.8927 134 -75.4890 135 -75.7316 136 -77.1623 137 -75.8029 138 -75.9750 139 -75.9715 140 -75.8416 141 -77.0857 142 -76.6591 143 -76.4049 144 -76.0264 145 -75.9472 146 -37.9098 147 -38.0632 148 -37.5838 149 -37.5951 150 -37.7127 151 -37.7236 152 -37.4400 153 -37.4747 154 -37.7185 155 -37.6112 156 -38.3686 157 -38.1694 158 -37.2372 159 -37.3661 160 -36.9136 161 -37.2373 162 -37.2893 163 -37.3813 164 -37.5393 165 -37.4013 166 -38.2500 167 -38.0729 168 -37.2012 169 -37.6783 170 -37.3737 171 -37.3993 172 -37.5756 173 -37.6762 174 -37.9837 175 -37.8199 176 -38.1481 177 -38.2334 178 -37.2372 179 -37.6459 180 -37.3353 181 -37.1615 182 -37.8371 183 -38.0734 184 -38.1468 185 -37.7175 186 -38.2884 187 -38.3280 188 -37.6646 189 -37.7026 190 -37.5556 191 -37.7733 192 -36.8323 193 -37.0052 194 -37.2912 195 -37.5325 196 -39.8168 197 -36.7679 E-fermi : -0.3455 XC(G=0): -7.3942 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9499 2.00000 2 -22.6431 2.00000 3 -22.6222 2.00000 4 -22.5848 2.00000 5 -22.5760 2.00000 6 -22.5326 2.00000 7 -22.5138 2.00000 8 -22.4946 2.00000 9 -22.4228 2.00000 10 -22.3983 2.00000 11 -22.3538 2.00000 12 -22.3498 2.00000 13 -22.3103 2.00000 14 -22.2373 2.00000 15 -22.1819 2.00000 16 -22.0588 2.00000 17 -22.0430 2.00000 18 -21.9376 2.00000 19 -21.8819 2.00000 20 -21.8500 2.00000 21 -21.8389 2.00000 22 -21.8106 2.00000 23 -21.7558 2.00000 24 -21.6964 2.00000 25 -21.4688 2.00000 26 -20.2409 2.00000 27 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0.019907 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4504349625 eV energy without entropy= -1428.4983960267 energy(sigma->0) = -1428.46642198 d Force = 0.2925538E-03[-0.186E-04, 0.604E-03] d Energy = 0.3113210E-03-0.188E-04 d Force = 0.1040379E+01[ 0.104E+01, 0.104E+01] d Ewald = 0.1040379E+01 0.969E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.2076155E-03 (-0.8379867E-03) number of electron 692.0000089 magnetization augmentation part 29.5145530 magnetization free energy = -0.142845064474E+04 energy without entropy= -0.142849862100E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 2) --------------------------------------- eigenvalue-minimisations : 1052 total energy-change (2. order) :-0.1414752E-04 (-0.2044702E-04) number of electron 692.0000089 magnetization augmentation part 29.5144813 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9513 0.9513 free energy = -0.142845065889E+04 energy without entropy= -0.142849863342E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 3) --------------------------------------- eigenvalue-minimisations : 540 total energy-change (2. order) : 0.1859342E-05 (-0.7211391E-06) number of electron 692.0000089 magnetization augmentation part 29.5144813 magnetization free energy = -0.142845065703E+04 energy without entropy= -0.142849864024E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1075 2 -55.1898 3 -55.2081 4 -57.1243 5 -55.0496 6 -55.2574 7 -55.2731 8 -55.1583 9 -57.1978 10 -57.2194 11 -55.3169 12 -54.3961 13 -54.2787 14 -55.8307 15 -54.3345 16 -54.4490 17 -55.6426 18 -54.2204 19 -54.3206 20 -55.3630 21 -54.3773 22 -54.2120 23 -57.3797 24 -55.4908 25 -55.4858 26 -57.4249 27 -55.3884 28 -55.4962 29 -55.4622 30 -55.3093 31 -57.3593 32 -57.4060 33 -55.2757 34 -54.0763 35 -54.0301 36 -55.3905 37 -53.8413 38 -54.1019 39 -55.5335 40 -54.1015 41 -54.2695 42 -55.2169 43 -54.2280 44 -54.0874 45 -57.2679 46 -55.2937 47 -55.3714 48 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129 -76.1033 130 -76.1132 131 -77.2560 132 -76.0476 133 -75.8930 134 -75.4889 135 -75.7301 136 -77.1608 137 -75.8039 138 -75.9742 139 -75.9721 140 -75.8406 141 -77.0857 142 -76.6585 143 -76.4053 144 -76.0270 145 -75.9468 146 -37.9107 147 -38.0649 148 -37.5838 149 -37.5957 150 -37.7141 151 -37.7245 152 -37.4413 153 -37.4742 154 -37.7184 155 -37.6129 156 -38.3678 157 -38.1685 158 -37.2376 159 -37.3677 160 -36.9155 161 -37.2388 162 -37.2900 163 -37.3823 164 -37.5381 165 -37.4003 166 -38.2487 167 -38.0739 168 -37.1998 169 -37.6771 170 -37.3713 171 -37.3968 172 -37.5747 173 -37.6775 174 -37.9858 175 -37.8203 176 -38.1473 177 -38.2322 178 -37.2364 179 -37.6461 180 -37.3347 181 -37.1618 182 -37.8365 183 -38.0724 184 -38.1508 185 -37.7162 186 -38.2897 187 -38.3276 188 -37.6645 189 -37.7024 190 -37.5560 191 -37.7745 192 -36.8336 193 -37.0050 194 -37.2901 195 -37.5346 196 -39.8164 197 -36.7691 E-fermi : -0.3450 XC(G=0): -7.3943 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band 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0.003 -0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 904.81754 904.81754 904.81754 Ewald -3926.11080 9.94082 -2964.39440 -171.49539 2235.44185 1123.92874 Hartree 5926.79391 9584.87033 6509.13341 -310.64879 1140.15823 215.71603 E(xc) -2773.02501 -2774.68858 -2772.30459 1.08387 5.73965 4.86944 Local -10642.98604-18325.70968-12238.86594 510.98065 -3305.51536 -1259.93379 n-local -1259.82018 -1259.06233 -1258.53730 -8.26529 0.01293 -5.06964 augment 137.02487 139.32802 140.78142 -0.40168 2.32816 0.21079 Kinetic 11614.61652 11706.15516 11662.11589 -19.79454 -79.58355 -75.53238 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- 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0.375E+00, 0.375E+00] d Ewald = 0.3750438E+00-0.161E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000222 1 .order -0.000220 -0.000264 -0.000175 (g-gl).g = 0.102E-02 g.g = 0.193E-02 gl.gl = 0.335E-02 g(Force) = 0.193E-02 g(Stress)= 0.000E+00 ortho =-0.716E-04 gamma = 0.30516 trial = 0.13831 opt step = 0.41194 (harmonic = 0.41194) maximal distance =0.00072059 next E = -1428.450828 (d E = -0.00039) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.9985459E-04 (-0.3237243E-02) number of electron 692.0000089 magnetization augmentation part 29.5146490 magnetization free energy = -0.142845075874E+04 energy without entropy= -0.142849876271E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 2) --------------------------------------- eigenvalue-minimisations : 1068 total energy-change (2. order) :-0.5254475E-04 (-0.7578035E-04) number of electron 692.0000089 magnetization augmentation part 29.5146437 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9931 0.9931 free energy = -0.142845081129E+04 energy without entropy= -0.142849882776E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 3) --------------------------------------- eigenvalue-minimisations : 756 total energy-change (2. order) : 0.7229239E-05 (-0.2868034E-05) number of electron 692.0000089 magnetization 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 904.81754 904.81754 904.81754 Ewald -3927.26534 9.06534 -2963.10550 -171.97453 2235.23180 1124.12629 Hartree 5926.33525 9584.16009 6509.59460 -310.88404 1140.10373 215.84195 E(xc) -2773.01876 -2774.68087 -2772.29282 1.08335 5.73964 4.86989 Local -10641.53201-18324.11768-12240.48224 511.63150 -3305.29490 -1260.25706 n-local -1259.81379 -1259.06098 -1258.53283 -8.26769 0.01216 -5.06528 augment 137.03281 139.33131 140.78567 -0.39940 2.32893 0.20965 Kinetic 11614.63224 11706.09535 11661.94839 -19.75343 -79.56128 -75.55514 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.8120529 -14.3899045 -17.2671852 1.4357593 -1.4399325 4.1703008 in kB -12.3922283 -9.4791878 -11.3745641 0.9457903 -0.9485393 2.7471388 external PRESSURE = -11.0819934 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.403385510 13.470739210 13.470739210 0.074608016 0.074234976 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.485E+02 -.134E+02 -.763E+02 0.521E+02 0.145E+02 0.786E+02 -.355E+01 -.114E+01 -.227E+01 0.428E-03 0.348E-04 0.355E-03 -.553E+02 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0.000721 -0.003002 1.01761 12.11734 10.09675 0.009792 0.003402 0.005257 1.72686 13.19411 10.63628 -0.003561 -0.006800 -0.000803 3.05453 12.99149 11.02751 -0.000172 -0.004134 0.005605 3.70567 11.78967 10.74877 -0.006960 0.006568 0.001737 1.49599 3.64922 10.04549 0.019092 -0.002601 0.036016 0.09653 3.07068 10.20549 0.003689 0.008112 -0.008240 12.50124 3.59423 9.22015 -0.014954 -0.006023 0.009262 12.89677 4.29668 8.13411 0.016730 0.020369 -0.027213 0.90169 4.51900 7.84983 0.005061 -0.016133 0.025544 1.86060 4.18204 8.74264 -0.008309 0.009490 -0.036633 11.01220 5.86119 7.92319 0.001858 -0.005771 0.002120 10.81279 6.99005 7.01131 -0.002247 0.007156 -0.008346 11.45504 6.70318 5.79780 -0.004958 -0.004130 0.002124 12.23345 5.45265 5.98123 -0.004285 0.004534 0.013309 11.33479 7.53171 4.68520 -0.006618 0.008034 -0.001955 10.58187 8.68125 4.90335 0.002028 -0.002857 -0.007008 10.06284 9.01455 6.15636 0.004460 -0.002392 -0.005819 10.13789 8.17660 7.25635 -0.003200 0.002644 -0.001388 9.29330 10.26703 6.03509 0.000033 -0.001855 -0.006180 10.05255 9.66894 3.92700 -0.003832 0.005841 -0.002139 8.57295 11.70071 4.15410 0.004206 0.009272 0.007108 7.77872 11.59112 3.00882 0.000693 0.001050 0.001705 6.98911 12.66486 2.59704 -0.000079 0.004737 0.003776 6.99690 0.38172 3.34320 0.004960 -0.004256 -0.001385 7.83433 0.50385 4.45732 0.006110 -0.004461 0.007101 8.62334 12.91109 4.85809 -0.008514 0.000324 -0.008998 5.55418 1.74144 1.94452 0.004089 -0.005173 -0.008763 4.36909 2.47465 2.04930 0.009481 -0.000869 -0.004567 3.72492 2.88015 0.88330 -0.000801 0.001448 -0.001387 4.24314 2.54860 13.09852 -0.001940 -0.001345 0.013333 5.42511 1.81290 13.01842 0.001337 -0.004964 -0.006322 6.10086 1.41666 0.70085 -0.012076 0.006163 0.007195 11.99052 6.87015 10.95437 0.000519 0.000540 0.006762 3.38548 8.48905 1.84266 0.001341 -0.004789 -0.000912 6.16904 2.15028 8.83766 0.005019 0.015091 0.008781 8.35568 7.45229 12.36788 0.001368 0.008420 -0.000912 13.33608 13.01723 4.39138 0.004243 0.001886 0.017275 12.21594 1.05592 10.89640 -0.003492 -0.000536 -0.002690 6.66795 5.63094 4.88388 -0.001557 -0.002837 -0.012577 3.74350 9.65810 9.48944 0.003224 -0.008157 -0.004758 11.97561 5.02107 7.32729 -0.004372 0.000941 0.000701 9.26441 10.58033 4.67259 0.005572 -0.006627 0.007922 3.76143 11.09768 6.72547 -0.001506 0.006251 0.006287 12.10188 4.85801 12.12013 -0.003020 -0.005689 -0.000426 12.46102 8.97143 10.07447 -0.001656 -0.004587 -0.004847 3.07950 6.24328 2.45894 -0.002641 0.003414 0.001017 3.32498 10.48102 0.59757 0.000225 -0.001347 0.000863 12.21261 11.48336 12.63257 -0.001120 -0.003736 0.000842 7.70948 1.04386 10.22390 0.000923 -0.003283 0.007452 4.79792 3.82751 7.95475 0.006103 -0.001174 0.003599 9.70444 5.75808 13.30602 0.005137 0.004814 0.004039 6.44805 8.42680 11.38764 -0.004915 0.015672 -0.005965 10.88805 2.76767 2.61450 0.000874 -0.001608 0.006580 11.90171 11.28154 5.04583 -0.003216 -0.000474 -0.001265 1.51794 1.27440 4.57815 -0.000401 0.000408 0.000404 10.28179 13.31930 10.30182 0.003373 0.001275 -0.002004 2.26110 3.73254 11.01348 -0.022196 -0.005282 -0.031172 1.23428 1.01590 10.83410 0.004494 -0.002102 0.000626 4.65469 4.43411 5.10717 -0.003038 -0.006522 -0.004342 8.12942 7.44319 4.85274 0.006495 0.003816 -0.003951 2.00183 8.09164 9.17097 -0.011304 -0.002444 -0.000381 5.91140 10.59271 9.38075 -0.000683 -0.002868 -0.002837 6.17653 1.45819 3.14729 0.001721 0.003637 0.004162 10.45762 5.65592 9.00149 -0.001109 -0.003828 0.007862 12.97948 4.88623 5.20227 0.002584 -0.005811 -0.009116 8.74606 10.88849 6.94283 -0.004852 -0.001211 0.004579 10.19637 9.69125 2.71963 -0.001577 -0.000297 0.001422 1.34605 9.90077 11.91601 0.000188 0.002591 -0.003684 1.03353 5.25948 0.47790 -0.000438 0.000256 0.008892 5.21349 10.36359 2.42154 0.005039 0.001910 -0.005742 5.36552 11.62552 4.55463 0.012433 0.012069 0.002196 2.18724 9.21777 6.19049 0.000502 0.006520 0.003559 2.04789 7.94428 4.05981 0.001123 0.008059 0.001827 6.47524 11.56480 6.71141 0.004513 -0.003618 -0.000088 7.49977 0.08494 7.71851 0.006315 -0.001077 0.005365 3.59191 1.72808 8.50661 0.004721 -0.003958 0.002020 2.56087 13.15080 7.50813 0.002821 0.000062 0.001360 5.35214 6.19707 9.66771 0.004565 0.010941 -0.001610 8.88784 3.30631 11.89201 -0.009323 -0.001241 0.000133 10.23577 7.71444 0.78491 0.001708 -0.002233 0.010504 11.98317 9.44847 0.84824 0.003189 0.001957 0.007932 10.11274 11.47724 11.01583 0.005809 -0.000872 0.000305 8.37278 9.73356 10.91785 0.000289 0.001024 -0.006692 1.27116 11.84895 0.10232 0.003752 -0.000808 0.000029 1.83006 12.53605 2.42436 0.005688 -0.001229 0.003055 11.02720 13.06974 3.24170 0.000525 0.000767 0.004270 10.47142 12.28548 0.96683 0.002381 -0.001291 0.003166 1.47866 1.84189 7.60328 0.006173 -0.002694 0.003277 10.85986 12.22888 7.69954 0.003459 -0.000106 -0.003821 9.74332 1.10584 11.94599 0.005204 0.001422 -0.000437 9.10954 1.88042 0.72213 -0.000194 0.001861 -0.003600 13.23697 2.66837 1.63741 -0.002621 0.003182 -0.003959 0.49413 1.84586 12.87574 -0.008727 0.002247 0.002469 8.92833 4.06405 1.17905 -0.002449 -0.004081 -0.005401 7.00958 5.24157 2.21902 -0.008782 0.005625 -0.012592 8.44290 4.14147 6.12069 -0.001761 0.004289 -0.002265 10.34941 2.90770 5.07132 -0.008043 0.002291 -0.005687 7.22810 9.09707 7.20641 -0.001743 0.009769 0.006599 3.10286 6.15873 7.16894 0.003259 -0.007381 -0.009494 1.10286 10.14489 9.29318 -0.005007 -0.006812 -0.006312 13.35246 12.14637 9.93421 -0.006062 -0.001977 -0.001983 3.58608 0.32186 11.54238 -0.003553 -0.009882 -0.004423 4.74327 11.66461 11.04585 0.000720 -0.003405 -0.004344 13.17222 3.36844 11.21653 0.001404 0.001953 0.007298 11.44498 3.42964 9.42810 0.000600 -0.001199 0.004957 1.17098 4.98906 6.90419 0.005923 0.002790 -0.016226 2.91271 4.39798 8.55949 -0.010280 -0.009185 -0.002618 11.76783 7.28157 3.71625 -0.006875 0.000959 -0.006567 9.69210 8.42436 8.21980 -0.005675 -0.004564 0.006557 7.75344 10.65245 2.45610 -0.000019 -0.002062 -0.001431 6.33421 12.55159 1.73463 -0.001650 0.000902 -0.002709 7.82330 1.44055 5.01078 -0.000257 -0.002969 -0.000838 9.25247 13.00237 5.74094 0.003139 0.002722 0.003311 3.98629 2.73129 3.03778 -0.001575 0.003823 0.011091 2.80881 3.46792 0.95994 0.001214 0.000918 0.003273 5.83901 1.52730 12.05103 -0.003929 -0.000252 0.007353 7.03589 0.86450 0.62331 0.009670 -0.010800 -0.000892 11.20775 6.61760 10.34283 -0.001796 -0.006187 -0.003775 3.72163 2.86870 12.19886 -0.003846 -0.002625 0.000649 ----------------------------------------------------------------------------------- total drift: -0.011241 -0.045022 0.018874 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4508040604 eV energy without entropy= -1428.4988430928 energy(sigma->0) = -1428.46681707 d Force = 0.1546458E-03[-0.376E-04, 0.347E-03] d Energy = 0.1470294E-03 0.762E-05 d Force = 0.7411385E+00[ 0.741E+00, 0.742E+00] d Ewald = 0.7411385E+00 0.153E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1384139E-03 (-0.1201717E-02) number of electron 692.0000089 magnetization augmentation part 29.5144581 magnetization free energy = -0.142845094970E+04 energy without entropy= -0.142849902015E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 2) --------------------------------------- eigenvalue-minimisations : 1060 total energy-change (2. order) :-0.1928714E-04 (-0.2743766E-04) number of electron 692.0000089 magnetization augmentation part 29.5145557 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0652 1.0652 free energy = -0.142845096899E+04 energy without entropy= -0.142849906459E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 3) --------------------------------------- eigenvalue-minimisations : 556 total energy-change (2. order) : 0.2551649E-05 (-0.9930599E-06) number of electron 692.0000089 magnetization augmentation part 29.5145557 magnetization free energy = -0.142845096644E+04 energy without entropy= -0.142849907919E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1059 2 -55.1900 3 -55.2082 4 -57.1243 5 -55.0495 6 -55.2575 7 -55.2732 8 -55.1581 9 -57.1982 10 -57.2202 11 -55.3163 12 -54.3956 13 -54.2780 14 -55.8306 15 -54.3338 16 -54.4483 17 -55.6426 18 -54.2197 19 -54.3204 20 -55.3622 21 -54.3765 22 -54.2113 23 -57.3803 24 -55.4908 25 -55.4858 26 -57.4238 27 -55.3882 28 -55.4956 29 -55.4616 30 -55.3092 31 -57.3602 32 -57.4062 33 -55.2771 34 -54.0776 35 -54.0312 36 -55.3923 37 -53.8427 38 -54.1032 39 -55.5341 40 -54.1010 41 -54.2686 42 -55.2161 43 -54.2276 44 -54.0868 45 -57.2677 46 -55.2956 47 -55.3730 48 -57.2567 49 -55.2394 50 -55.4457 51 -55.2175 52 -55.1623 53 -56.9065 54 -57.4585 55 -55.3325 56 -54.1641 57 -54.2510 58 -55.6579 59 -54.1368 60 -54.2313 61 -55.9346 62 -54.3366 63 -54.5136 64 -55.3600 65 -54.6248 66 -54.4686 67 -57.1734 68 -55.3514 69 -55.3517 70 -57.2386 71 -55.1960 72 -55.2968 73 -55.3416 74 -55.2734 75 -57.2825 76 -57.1313 77 -55.2681 78 -54.1320 79 -54.1852 80 -55.7120 81 -54.0967 82 -54.1497 83 -56.4222 84 -54.9910 85 -54.9849 86 -56.0043 87 -55.1502 88 -54.5914 89 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167 -38.0775 168 -37.1981 169 -37.6745 170 -37.3661 171 -37.3933 172 -37.5724 173 -37.6795 174 -37.9913 175 -37.8223 176 -38.1451 177 -38.2291 178 -37.2330 179 -37.6443 180 -37.3329 181 -37.1612 182 -37.8330 183 -38.0714 184 -38.1563 185 -37.7130 186 -38.2928 187 -38.3267 188 -37.6640 189 -37.7012 190 -37.5570 191 -37.7754 192 -36.8354 193 -37.0044 194 -37.2887 195 -37.5381 196 -39.8136 197 -36.7714 E-fermi : -0.3444 XC(G=0): -7.3943 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9507 2.00000 2 -22.6448 2.00000 3 -22.6235 2.00000 4 -22.5830 2.00000 5 -22.5792 2.00000 6 -22.5348 2.00000 7 -22.5149 2.00000 8 -22.4942 2.00000 9 -22.4245 2.00000 10 -22.3972 2.00000 11 -22.3544 2.00000 12 -22.3512 2.00000 13 -22.3089 2.00000 14 -22.2423 2.00000 15 -22.1813 2.00000 16 -22.0584 2.00000 17 -22.0440 2.00000 18 -21.9384 2.00000 19 -21.8822 2.00000 20 -21.8501 2.00000 21 -21.8378 2.00000 22 -21.8122 2.00000 23 -21.7561 2.00000 24 -21.6963 2.00000 25 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-0.004935 3.07945 6.24332 2.45910 -0.001830 0.002698 0.003222 3.32506 10.48096 0.59755 0.000919 -0.000272 0.001396 12.21269 11.48333 12.63271 -0.000172 -0.004977 -0.007340 7.70940 1.04379 10.22422 0.000677 -0.002275 0.007484 4.79810 3.82752 7.95476 0.004931 -0.000465 0.002693 9.70443 5.75823 13.30612 0.001458 0.006400 0.001443 6.44806 8.42702 11.38750 0.001812 0.007204 -0.004077 10.88798 2.76764 2.61438 -0.000902 0.000493 0.013216 11.90168 11.28153 5.04573 -0.002594 -0.000067 -0.001320 1.51797 1.27438 4.57817 0.002584 0.002688 -0.000071 10.28183 13.31939 10.30174 0.004576 0.002041 -0.002983 2.26095 3.73249 11.01316 -0.004821 -0.003132 -0.011455 1.23438 1.01568 10.83405 -0.000567 0.005663 0.001032 4.65461 4.43399 5.10699 -0.001420 -0.003590 -0.002941 8.12936 7.44319 4.85275 0.004946 0.002385 -0.003274 2.00167 8.09160 9.17097 -0.004467 -0.000690 -0.001890 5.91136 10.59265 9.38068 0.004470 0.002605 -0.000363 6.17667 1.45819 3.14732 -0.000565 0.005820 0.000922 10.45771 5.65587 9.00160 -0.000689 -0.002965 0.005538 12.97937 4.88616 5.20221 -0.001604 -0.002489 -0.003983 8.74602 10.88844 6.94292 -0.002892 -0.003223 0.001664 10.19633 9.69132 2.71965 -0.001365 0.000143 -0.002049 1.34607 9.90068 11.91596 0.000075 0.001330 -0.003316 1.03352 5.25951 0.47815 -0.001325 -0.001758 0.009270 5.21353 10.36356 2.42147 0.002254 0.000310 -0.002493 5.36574 11.62560 4.55465 0.007194 0.006322 0.001736 2.18721 9.21794 6.19053 -0.001907 0.005344 0.005544 2.04780 7.94450 4.05987 -0.001513 0.005300 0.001505 6.47532 11.56476 6.71150 0.003590 -0.003483 -0.000087 7.49991 0.08486 7.71867 0.001799 -0.000934 0.004949 3.59201 1.72804 8.50674 0.002512 -0.001604 0.003064 2.56099 13.15086 7.50824 -0.000049 -0.000588 0.001294 5.35233 6.19736 9.66757 0.005637 0.008766 -0.001301 8.88766 3.30626 11.89226 -0.007772 -0.001875 0.001246 10.23573 7.71457 0.78506 0.001601 -0.000377 0.008580 11.98316 9.44858 0.84835 0.002260 0.002273 0.006448 10.11301 11.47718 11.01576 0.005440 0.002580 -0.002637 8.37297 9.73359 10.91770 0.000208 0.001589 -0.007150 1.27138 11.84891 0.10224 0.003136 -0.000517 0.000439 1.83021 12.53601 2.42430 0.005220 -0.001219 0.002863 11.02726 13.06978 3.24174 0.002726 0.000067 0.002244 10.47144 12.28547 0.96683 0.003376 -0.001561 0.002152 1.47890 1.84190 7.60334 0.003148 -0.005413 0.002862 10.85988 12.22894 7.69939 0.002170 -0.000942 -0.003209 9.74334 1.10579 11.94594 0.005550 0.001686 -0.000435 9.10946 1.88039 0.72207 0.002090 0.001904 -0.003918 13.23708 2.66847 1.63750 -0.005776 0.001866 -0.006113 0.49419 1.84586 12.87582 -0.008978 0.002107 0.001961 8.92828 4.06394 1.17888 -0.003142 -0.003941 -0.000429 7.00944 5.24155 2.21885 -0.007277 0.004442 -0.009957 8.44279 4.14155 6.12053 -0.001651 0.004099 0.002356 10.34927 2.90776 5.07123 -0.005832 0.001081 -0.002972 7.22803 9.09724 7.20647 -0.003719 0.007274 0.005676 3.10272 6.15850 7.16872 0.004890 -0.004697 -0.007998 1.10271 10.14475 9.29305 -0.002454 -0.003170 -0.004241 13.35231 12.14631 9.93414 -0.001334 -0.001377 -0.000943 3.58605 0.32178 11.54239 -0.002944 -0.008751 -0.003570 4.74327 11.66455 11.04582 0.000033 -0.002826 -0.004097 13.17229 3.36850 11.21668 0.002357 0.000825 0.002414 11.44498 3.42964 9.42824 -0.000845 -0.000769 0.004310 1.17103 4.98894 6.90394 0.005371 0.001473 -0.013702 2.91263 4.39775 8.55925 -0.011845 -0.009063 -0.003988 11.76768 7.28159 3.71614 -0.006117 0.000560 -0.008138 9.69201 8.42425 8.21992 -0.004464 -0.004523 0.003300 7.75345 10.65246 2.45614 -0.000052 -0.001025 -0.000729 6.33418 12.55163 1.73467 -0.000487 0.001413 -0.000892 7.82329 1.44053 5.01078 -0.000209 -0.000632 0.000606 9.25253 13.00245 5.74100 0.001988 0.002792 0.002061 3.98640 2.73145 3.03792 -0.000794 0.003506 0.009746 2.80881 3.46799 0.96007 0.001358 0.000882 0.002785 5.83889 1.52718 12.05112 -0.003640 -0.000561 0.005321 7.03588 0.86440 0.62331 0.008797 -0.010159 -0.001096 11.20774 6.61742 10.34280 0.001133 -0.005670 -0.001058 3.72153 2.86856 12.19904 -0.004689 -0.002086 -0.000961 ----------------------------------------------------------------------------------- total drift: -0.013456 -0.047328 0.021219 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4509664390 eV energy without entropy= -1428.4990791929 energy(sigma->0) = -1428.46700402 d Force = 0.1649010E-03[ 0.118E-03, 0.212E-03] d Energy = 0.1623786E-03 0.252E-05 d Force = 0.4172881E+00[ 0.417E+00, 0.417E+00] d Ewald = 0.4172885E+00-0.386E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000162 1 .order -0.000165 -0.000212 -0.000118 (g-gl).g = 0.142E-02 g.g = 0.120E-02 gl.gl = 0.193E-02 g(Force) = 0.120E-02 g(Stress)= 0.000E+00 ortho =-0.137E-03 gamma = 0.73685 trial = 0.19303 opt step = 0.43368 (harmonic = 0.43368) maximal distance =0.00070631 next E = -1428.451042 (d E = -0.00024) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.3819245E-04 (-0.1866433E-02) number of electron 692.0000089 magnetization augmentation part 29.5143830 magnetization free energy = -0.142845100718E+04 energy without entropy= -0.142849917618E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 2) --------------------------------------- eigenvalue-minimisations : 1060 total energy-change (2. order) :-0.3096717E-04 (-0.4265427E-04) number of electron 692.0000089 magnetization augmentation part 29.5144834 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0309 1.0309 free energy = -0.142845103815E+04 energy without entropy= -0.142849922585E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 3) --------------------------------------- eigenvalue-minimisations : 628 total energy-change (2. order) : 0.3855181E-05 (-0.1412285E-05) number of electron 692.0000089 magnetization augmentation part 29.5144834 magnetization free energy = -0.142845103430E+04 energy without entropy= -0.142849924849E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1051 2 -55.1900 3 -55.2081 4 -57.1243 5 -55.0492 6 -55.2573 7 -55.2729 8 -55.1578 9 -57.1983 10 -57.2206 11 -55.3160 12 -54.3954 13 -54.2778 14 -55.8303 15 -54.3335 16 -54.4478 17 -55.6424 18 -54.2194 19 -54.3203 20 -55.3618 21 -54.3762 22 -54.2109 23 -57.3805 24 -55.4909 25 -55.4859 26 -57.4233 27 -55.3883 28 -55.4957 29 -55.4617 30 -55.3095 31 -57.3607 32 -57.4061 33 -55.2777 34 -54.0782 35 -54.0315 36 -55.3930 37 -53.8432 38 -54.1037 39 -55.5346 40 -54.1013 41 -54.2687 42 -55.2162 43 -54.2279 44 -54.0869 45 -57.2676 46 -55.2958 47 -55.3733 48 -57.2566 49 -55.2398 50 -55.4459 51 -55.2179 52 -55.1625 53 -56.9067 54 -57.4584 55 -55.3329 56 -54.1645 57 -54.2514 58 -55.6586 59 -54.1373 60 -54.2316 61 -55.9351 62 -54.3371 63 -54.5139 64 -55.3603 65 -54.6249 66 -54.4688 67 -57.1736 68 -55.3514 69 -55.3516 70 -57.2383 71 -55.1959 72 -55.2966 73 -55.3416 74 -55.2736 75 -57.2817 76 -57.1310 77 -55.2670 78 -54.1315 79 -54.1845 80 -55.7115 81 -54.0958 82 -54.1490 83 -56.4223 84 -54.9895 85 -54.9844 86 -56.0039 87 -55.1491 88 -54.5902 89 -57.8331 90 -55.5633 91 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-37.1986 169 -37.6740 170 -37.3652 171 -37.3939 172 -37.5712 173 -37.6788 174 -37.9929 175 -37.8235 176 -38.1441 177 -38.2281 178 -37.2311 179 -37.6422 180 -37.3329 181 -37.1604 182 -37.8301 183 -38.0716 184 -38.1544 185 -37.7116 186 -38.2935 187 -38.3260 188 -37.6636 189 -37.7004 190 -37.5580 191 -37.7748 192 -36.8351 193 -37.0047 194 -37.2896 195 -37.5380 196 -39.8117 197 -36.7722 E-fermi : -0.3445 XC(G=0): -7.3943 alpha+bet : -6.2501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9503 2.00000 2 -22.6459 2.00000 3 -22.6231 2.00000 4 -22.5828 2.00000 5 -22.5807 2.00000 6 -22.5338 2.00000 7 -22.5145 2.00000 8 -22.4941 2.00000 9 -22.4228 2.00000 10 -22.3970 2.00000 11 -22.3547 2.00000 12 -22.3508 2.00000 13 -22.3079 2.00000 14 -22.2442 2.00000 15 -22.1805 2.00000 16 -22.0586 2.00000 17 -22.0419 2.00000 18 -21.9383 2.00000 19 -21.8827 2.00000 20 -21.8508 2.00000 21 -21.8377 2.00000 22 -21.8113 2.00000 23 -21.7565 2.00000 24 -21.6957 2.00000 25 -21.4721 2.00000 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2.00000 125 -9.6647 2.00000 126 -9.5283 2.00000 127 -9.4249 2.00000 128 -9.3715 2.00000 129 -9.2810 2.00000 130 -9.1703 2.00000 131 -9.1302 2.00000 132 -9.0704 2.00000 133 -9.0550 2.00000 134 -8.9982 2.00000 135 -8.9054 2.00000 136 -8.8141 2.00000 137 -8.7701 2.00000 138 -8.7536 2.00000 139 -8.7392 2.00000 140 -8.6629 2.00000 141 -8.6515 2.00000 142 -8.4230 2.00000 143 -8.3560 2.00000 144 -8.3058 2.00000 145 -8.2384 2.00000 146 -8.0989 2.00000 147 -8.0627 2.00000 148 -8.0341 2.00000 149 -7.9712 2.00000 150 -7.8618 2.00000 151 -7.8193 2.00000 152 -7.8027 2.00000 153 -7.7524 2.00000 154 -7.7358 2.00000 155 -7.6680 2.00000 156 -7.6259 2.00000 157 -7.5818 2.00000 158 -7.5283 2.00000 159 -7.4865 2.00000 160 -7.3786 2.00000 161 -7.3467 2.00000 162 -7.3008 2.00000 163 -7.2548 2.00000 164 -7.1699 2.00000 165 -7.1498 2.00000 166 -7.1122 2.00000 167 -7.0966 2.00000 168 -7.0777 2.00000 169 -7.0719 2.00000 170 -7.0595 2.00000 171 -7.0058 2.00000 172 -6.9841 2.00000 173 -6.9711 2.00000 174 -6.9584 2.00000 175 -6.9198 2.00000 176 -6.8883 2.00000 177 -6.8659 2.00000 178 -6.8445 2.00000 179 -6.8087 2.00000 180 -6.7757 2.00000 181 -6.7668 2.00000 182 -6.7496 2.00000 183 -6.6992 2.00000 184 -6.6916 2.00000 185 -6.6421 2.00000 186 -6.6377 2.00000 187 -6.6147 2.00000 188 -6.5912 2.00000 189 -6.5398 2.00000 190 -6.5265 2.00000 191 -6.4720 2.00000 192 -6.4333 2.00000 193 -6.4132 2.00000 194 -6.3919 2.00000 195 -6.3509 2.00000 196 -6.3339 2.00000 197 -6.3289 2.00000 198 -6.3118 2.00000 199 -6.2910 2.00000 200 -6.2458 2.00000 201 -6.2256 2.00000 202 -6.1815 2.00000 203 -6.1457 2.00000 204 -6.1322 2.00000 205 -6.1021 2.00000 206 -6.0759 2.00000 207 -6.0625 2.00000 208 -6.0536 2.00000 209 -6.0043 2.00000 210 -5.9794 2.00000 211 -5.9598 2.00000 212 -5.9491 2.00000 213 -5.9041 2.00000 214 -5.8963 2.00000 215 -5.8688 2.00000 216 -5.8602 2.00000 217 -5.8446 2.00000 218 -5.8192 2.00000 219 -5.8058 2.00000 220 -5.7798 2.00000 221 -5.7514 2.00000 222 -5.7245 2.00000 223 -5.7048 2.00000 224 -5.6622 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----------------------------------------------------------------------------------- total drift: -0.015959 -0.046436 0.019643 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4510342951 eV energy without entropy= -1428.4992484931 energy(sigma->0) = -1428.46710569 d Force = 0.7275189E-04[-0.122E-05, 0.147E-03] d Energy = 0.6785609E-04 0.490E-05 d Force = 0.5198479E+00[ 0.520E+00, 0.520E+00] d Ewald = 0.5198476E+00 0.213E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 1) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.1655860E-03 (-0.1546685E-02) number of electron 692.0000089 magnetization augmentation part 29.5141265 magnetization free energy = -0.142845120374E+04 energy without entropy= -0.142849940763E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 2) --------------------------------------- eigenvalue-minimisations : 1052 total energy-change (2. order) :-0.2415638E-04 (-0.3441101E-04) number of electron 692.0000089 magnetization augmentation part 29.5141224 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9765 0.9765 free energy = -0.142845122789E+04 energy without entropy= -0.142849945188E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 3) --------------------------------------- eigenvalue-minimisations : 540 total energy-change (2. order) : 0.2898705E-05 (-0.1194166E-05) number of electron 692.0000089 magnetization augmentation part 29.5141224 magnetization free energy = -0.142845122499E+04 energy without entropy= -0.142849944296E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1054 2 -55.1899 3 -55.2081 4 -57.1238 5 -55.0493 6 -55.2574 7 -55.2729 8 -55.1578 9 -57.1982 10 -57.2205 11 -55.3160 12 -54.3954 13 -54.2780 14 -55.8299 15 -54.3335 16 -54.4477 17 -55.6419 18 -54.2193 19 -54.3202 20 -55.3619 21 -54.3761 22 -54.2106 23 -57.3806 24 -55.4909 25 -55.4859 26 -57.4231 27 -55.3884 28 -55.4959 29 -55.4621 30 -55.3096 31 -57.3604 32 -57.4061 33 -55.2773 34 -54.0780 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-75.56793 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.8994015 -14.4729182 -17.4055736 1.4055788 -1.4200469 4.1966360 in kB -12.4497683 -9.5338721 -11.4657259 0.9259092 -0.9354399 2.7644868 external PRESSURE = -11.1497888 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2432.19 direct lattice vectors reciprocal lattice vectors 13.403385510 0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.403385510 13.470739210 13.470739210 0.074608016 0.074234976 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- 12.52822 5.97869 11.87345 -0.003408 -0.003368 0.002884 0.29067 6.67700 12.47193 -0.002422 0.002703 0.000430 0.37944 7.95040 11.89134 -0.002161 -0.005532 0.002055 12.70393 8.06548 10.85972 -0.007369 -0.005780 -0.002334 1.30348 8.89367 12.32528 0.007353 0.000404 0.004835 2.11503 8.47941 13.37473 0.006432 -0.000576 0.005479 2.03768 7.19787 0.46849 0.005139 0.005709 0.004181 1.12988 6.24489 0.02258 0.004373 0.002080 0.008132 2.88407 7.17068 1.68879 -0.005734 -0.005704 -0.003211 3.01122 9.31016 0.74360 -0.004183 -0.002690 -0.005576 3.64063 9.06996 3.11591 0.002906 0.004744 0.001151 4.57450 10.09406 3.25956 0.003068 0.002494 -0.001017 4.65632 10.80618 4.45735 0.005953 0.004465 -0.002377 3.79929 10.47253 5.50418 0.004723 0.007990 -0.002911 2.86813 9.43506 5.36740 0.003722 0.009995 0.003060 2.78907 8.73465 4.17783 -0.002884 0.004327 0.003350 4.44465 12.27092 7.02657 0.001765 -0.001410 -0.005693 5.83291 12.37092 7.05782 0.005140 0.006706 0.001181 6.41620 0.02906 7.63101 0.005223 0.001817 0.003510 5.60731 1.03829 8.15491 0.004500 0.001706 0.004461 4.21459 0.94455 8.08107 0.007418 0.001803 0.003046 3.63858 13.29327 7.51397 0.002340 0.000116 -0.000791 7.14579 2.06257 9.86492 -0.003933 -0.005002 0.001062 7.26584 3.43499 10.42898 0.001337 -0.001806 0.004316 6.31660 4.24913 9.80329 -0.000116 0.003971 -0.001791 5.64259 3.45157 8.75705 0.003376 0.001234 0.004026 6.10841 5.58033 10.15005 0.004142 0.001063 -0.001190 6.97063 6.06426 11.12552 -0.002604 0.002070 -0.003514 7.94326 5.25927 11.72409 -0.001036 -0.000968 0.002794 8.11468 3.91343 11.42111 -0.004104 0.003277 0.003993 8.79042 6.11623 12.58066 0.001246 0.000538 -0.002248 7.15937 7.45833 11.60683 -0.004903 0.001647 -0.008003 9.21713 8.57275 12.55246 0.009622 0.003207 0.002052 10.21790 8.51911 0.05804 -0.004490 -0.001358 -0.001439 11.21016 9.48955 0.08269 -0.000520 -0.001609 0.002618 11.18419 10.53772 12.63739 0.004765 0.004151 0.004136 10.15365 10.63462 11.70271 0.007706 -0.002427 0.003905 9.17176 9.65077 11.65376 0.000242 -0.003455 -0.002608 12.53770 11.97841 0.41856 -0.001761 -0.001132 0.004039 0.47325 12.10790 0.79711 0.000164 -0.000375 -0.005257 0.78911 12.50319 2.10289 0.004518 -0.000302 -0.000414 13.15989 12.80162 2.99284 -0.003330 0.002710 0.001713 11.82651 12.77793 2.56060 0.001873 -0.000669 -0.003192 11.51032 12.35277 1.28681 0.004783 0.004540 0.005473 12.50336 12.31971 5.28549 0.000136 0.000579 -0.000138 12.54816 13.03878 6.56390 0.000866 -0.004314 -0.009267 0.19764 0.48942 6.49969 -0.002931 -0.003930 0.012787 0.68635 0.53934 5.07798 0.000658 -0.004432 -0.007701 0.61571 1.17943 7.63419 0.003427 0.001645 0.001287 13.25019 0.97294 8.78293 0.002705 0.002039 -0.002568 12.08615 0.20968 8.75663 -0.003495 0.001985 -0.000284 11.72227 12.89748 7.66756 0.003199 0.003877 -0.005146 11.39095 0.31332 10.05139 0.001261 0.003820 0.007489 0.04804 1.49684 10.19808 0.008666 0.011500 -0.002467 11.86132 1.46994 12.21422 0.005550 -0.003455 -0.004903 10.51354 1.47895 12.61859 0.000931 0.000331 0.002076 10.15540 1.92213 0.41989 -0.003590 -0.001683 -0.003684 11.13097 2.38886 1.30228 0.001866 -0.000311 -0.003510 12.47461 2.35428 0.92299 0.001261 0.000364 0.001572 12.84075 1.88630 13.13509 -0.000464 0.002419 0.011069 9.74064 3.38395 3.06145 -0.007693 0.002407 -0.010793 8.79389 4.02633 2.25632 0.001046 -0.000546 -0.001076 7.72534 4.70751 2.84466 -0.003155 0.001522 -0.000427 7.59262 4.75050 4.23064 -0.006978 0.004108 -0.007329 8.53587 4.09303 5.03309 -0.000904 0.001788 -0.002291 9.59928 3.40924 4.45703 0.002073 0.000361 -0.009667 5.35733 5.37966 5.39503 0.001209 -0.005283 -0.003315 5.08798 6.51947 6.34519 -0.008049 0.004538 0.000568 6.19857 7.37198 6.33183 -0.002163 0.003077 -0.002051 7.13637 6.88404 5.29826 0.000827 0.005306 0.001819 6.35241 8.44871 7.20160 -0.000453 -0.001649 -0.004314 5.28903 8.65451 8.06845 0.003081 -0.004587 -0.006467 4.13350 7.87162 8.03259 -0.001596 -0.005238 -0.003672 4.00026 6.77202 7.18191 -0.001594 -0.002046 -0.004891 3.13857 8.49282 8.95180 -0.003562 0.002914 -0.000139 5.09797 9.75148 9.04611 -0.003901 0.003834 0.001298 3.04313 10.78347 10.02427 -0.008816 -0.002401 -0.001606 1.68078 10.94396 9.74903 -0.000029 -0.003306 -0.001618 1.01753 12.11738 10.09685 -0.005410 -0.010069 -0.002795 1.72675 13.19386 10.63647 0.002987 -0.010285 -0.000162 3.05436 12.99125 11.02784 -0.004280 -0.003969 0.002540 3.70550 11.78968 10.74903 0.000078 -0.004356 -0.001145 1.49615 3.64930 10.04532 -0.012404 -0.004786 -0.013811 0.09657 3.07106 10.20532 -0.000605 -0.002984 0.005251 12.50104 3.59441 9.22002 0.003192 0.004445 -0.007652 12.89706 4.29695 8.13340 -0.010371 -0.004543 0.010012 0.90166 4.51863 7.84941 -0.000899 0.003437 -0.015335 1.86033 4.18171 8.74137 0.007935 -0.005940 0.006597 11.01209 5.86099 7.92329 -0.000884 0.002641 -0.000213 10.81248 6.99004 7.01103 -0.002978 0.000405 -0.000275 11.45463 6.70302 5.79751 -0.005880 0.001185 0.001168 12.23311 5.45259 5.98137 0.000761 0.001576 -0.004059 11.33435 7.53180 4.68477 -0.002737 -0.003800 0.002119 10.58166 8.68121 4.90295 -0.001004 0.001107 0.002670 10.06282 9.01451 6.15614 0.001959 -0.004256 0.001257 10.13758 8.17664 7.25628 -0.001919 -0.000097 -0.000110 9.29329 10.26696 6.03515 -0.001618 0.000298 -0.000873 10.05240 9.66914 3.92695 -0.001516 0.002320 -0.001189 8.57313 11.70109 4.15438 0.000814 -0.003292 -0.000382 7.77873 11.59125 3.00909 0.002311 -0.000063 0.001919 6.98910 12.66508 2.59728 0.000707 -0.005477 -0.002411 6.99716 0.38175 3.34335 0.001147 0.002450 -0.000130 7.83446 0.50390 4.45757 -0.000171 -0.000511 0.000180 8.62327 12.91136 4.85821 0.005787 -0.004602 0.005216 5.55440 1.74143 1.94438 0.000057 0.000553 0.006645 4.36947 2.47503 2.04946 0.004423 0.000037 0.003388 3.72489 2.88034 0.88352 0.001838 -0.000235 0.009586 4.24289 2.54833 13.09901 -0.000870 -0.001192 0.000555 5.42484 1.81261 13.01845 -0.002155 -0.001829 0.004571 6.10073 1.41661 0.70085 0.003020 -0.003958 0.000937 11.99037 6.86982 10.95493 -0.003839 0.005320 -0.001932 3.38565 8.48894 1.84298 -0.001868 -0.000992 -0.002661 6.16929 2.15049 8.83809 0.002971 -0.006527 0.003550 8.35574 7.45281 12.36755 0.004024 0.006492 0.001242 13.33661 13.01710 4.39133 0.001536 -0.005622 0.000363 12.21604 1.05607 10.89655 -0.003738 -0.005489 -0.008653 6.66751 5.63092 4.88329 -0.002361 -0.000362 -0.002907 3.74352 9.65782 9.48937 -0.002911 0.001375 0.003667 11.97542 5.02103 7.32724 -0.000986 0.003595 -0.004645 9.26453 10.58035 4.67282 -0.001595 0.006853 0.002513 3.76158 11.09825 6.72542 -0.008020 -0.001321 0.005072 12.10155 4.85772 12.12027 -0.000955 -0.004436 0.001275 12.46083 8.97076 10.07423 0.001340 -0.005513 -0.001972 3.07933 6.24342 2.45953 -0.001129 0.002224 0.005755 3.32526 10.48087 0.59753 -0.000172 -0.003908 0.002478 12.21287 11.48319 12.63282 0.005576 -0.002359 -0.013644 7.70923 1.04365 10.22498 -0.001708 0.001806 0.006080 4.79852 3.82754 7.95479 0.002033 0.000307 0.000036 9.70437 5.75866 13.30631 -0.000507 0.005435 0.000104 6.44821 8.42745 11.38721 0.004293 0.002866 -0.003880 10.88781 2.76761 2.61438 -0.001405 0.000583 0.014572 11.90159 11.28151 5.04548 0.000427 0.003578 -0.002037 1.51811 1.27440 4.57821 0.005289 0.003478 -0.001323 10.28197 13.31961 10.30152 0.000476 0.001600 -0.001831 2.26087 3.73237 11.01265 0.009777 -0.000491 0.003611 1.23450 1.01538 10.83397 -0.005376 0.012868 0.002997 4.65447 4.43375 5.10659 -0.001928 -0.003709 -0.002330 8.12926 7.44319 4.85275 -0.005063 -0.003675 0.001936 2.00139 8.09153 9.17091 -0.000402 0.000441 -0.002371 5.91140 10.59264 9.38056 0.004243 0.003157 0.000941 6.17693 1.45830 3.14736 -0.001114 0.005630 -0.002818 10.45791 5.65574 9.00187 -0.000219 -0.001520 0.001496 12.97905 4.88604 5.20213 -0.003910 -0.000669 0.000115 8.74591 10.88826 6.94308 -0.001476 -0.004415 -0.001263 10.19624 9.69147 2.71961 -0.002272 0.001556 -0.002396 1.34612 9.90049 11.91580 0.000184 -0.003372 -0.001187 1.03347 5.25953 0.47878 -0.002561 -0.002213 0.008699 5.21360 10.36349 2.42136 -0.003593 -0.003210 0.004166 5.36622 11.62576 4.55470 -0.004565 -0.006831 0.000391 2.18710 9.21834 6.19071 -0.002885 0.004591 0.005436 2.04756 7.94501 4.05999 -0.005922 0.000874 0.001221 6.47550 11.56463 6.71170 -0.001591 0.001559 0.002112 7.50016 0.08467 7.71906 -0.005018 -0.000317 0.004554 3.59223 1.72798 8.50706 -0.001007 0.002449 0.004948 2.56122 13.15098 7.50849 -0.000532 -0.001175 0.001350 5.35281 6.19806 9.66728 0.007489 0.004301 -0.001021 8.88721 3.30614 11.89281 -0.003679 -0.003232 0.004469 10.23567 7.71489 0.78545 0.000448 0.006060 0.001550 11.98315 9.44887 0.84864 -0.003800 0.002425 -0.000328 10.11365 11.47715 11.01552 0.005070 0.003379 -0.003682 8.37338 9.73369 10.91730 0.003466 0.001850 -0.004688 1.27187 11.84881 0.10208 -0.000062 0.000341 0.002227 1.83060 12.53592 2.42420 0.001207 -0.001458 0.001101 11.02746 13.06985 3.24181 0.006455 -0.001205 -0.001566 10.47152 12.28544 0.96683 0.005034 -0.002141 -0.000309 1.47940 1.84180 7.60348 0.001407 -0.007731 0.001114 10.85992 12.22904 7.69903 0.002198 -0.000562 -0.002349 9.74345 1.10570 11.94585 0.002071 0.000343 -0.003363 9.10933 1.88033 0.72190 0.001572 0.001793 -0.002684 13.23721 2.66870 1.63760 -0.005950 0.002049 -0.003182 0.49421 1.84588 12.87600 -0.000218 0.001839 0.000049 8.92813 4.06366 1.17859 -0.004516 -0.003086 0.006340 7.00909 5.24154 2.21841 -0.000229 -0.000945 -0.000520 8.44254 4.14178 6.12029 -0.000585 0.003109 0.004867 10.34893 2.90789 5.07104 -0.001035 -0.001368 0.002086 7.22780 9.09767 7.20664 -0.006885 0.001946 0.003039 3.10249 6.15801 7.16817 0.003752 -0.001910 -0.004630 1.10241 10.14446 9.29277 0.002103 0.003419 -0.000385 13.35204 12.14618 9.93397 0.006525 0.000047 0.000816 3.58597 0.32152 11.54238 -0.001306 -0.004582 -0.000728 4.74326 11.66442 11.04570 -0.001283 -0.001629 -0.003453 13.17248 3.36863 11.21695 0.003543 -0.000283 -0.005273 11.44495 3.42965 9.42860 -0.000185 0.001070 0.001454 1.17119 4.98866 6.90330 0.001603 -0.003111 -0.004957 2.91231 4.39716 8.55867 -0.001700 -0.006473 -0.007958 11.76728 7.28165 3.71578 -0.006642 0.000588 -0.006248 9.69177 8.42396 8.22016 -0.002160 -0.004077 -0.003232 7.75346 10.65248 2.45624 0.000228 0.002115 0.001912 6.33412 12.55174 1.73476 0.001053 0.001708 0.001509 7.82328 1.44051 5.01082 0.000117 0.002366 0.002853 9.25266 13.00266 5.74113 -0.000894 0.002284 -0.001338 3.98663 2.73183 3.03830 0.004042 0.000907 0.000518 2.80883 3.46815 0.96036 0.001392 0.000992 0.002636 5.83859 1.52693 12.05134 -0.002013 -0.002062 -0.000862 7.03597 0.86407 0.62328 -0.000288 -0.004427 -0.000454 11.20780 6.61697 10.34278 0.006125 -0.003710 0.003346 3.72125 2.86824 12.19938 -0.004591 -0.002193 -0.000525 ----------------------------------------------------------------------------------- total drift: -0.013577 -0.045536 0.014405 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4512249940 eV energy without entropy= -1428.4994429576 energy(sigma->0) = -1428.46729765 d Force = 0.1929538E-03[ 0.124E-03, 0.262E-03] d Energy = 0.1906989E-03 0.225E-05 d Force = 0.5208824E+00[ 0.521E+00, 0.521E+00] d Ewald = 0.5208824E+00-0.296E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000191 1 .order -0.000193 -0.000262 -0.000124 (g-gl).g = 0.868E-03 g.g = 0.109E-02 gl.gl = 0.120E-02 g(Force) = 0.109E-02 g(Stress)= 0.000E+00 ortho =-0.506E-05 gamma = 0.72347 trial = 0.24116 opt step = 0.45626 (harmonic = 0.45626) maximal distance =0.00070050 next E = -1428.451282 (d E = -0.00025) -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation volume of typ 1: 8.6 % volume of typ 2: 0.7 % volume of typ 3: 1.7 % volume of typ 4: 0.3 % total charge # of ion s p d tot ------------------------------------------ 1 0.697 1.454 0.093 2.244 2 0.700 1.507 0.037 2.244 3 0.700 1.498 0.037 2.235 4 0.696 1.442 0.092 2.230 5 0.699 1.491 0.033 2.223 6 0.699 1.507 0.038 2.244 7 0.699 1.506 0.037 2.243 8 0.696 1.490 0.033 2.219 9 0.698 1.443 0.091 2.231 10 0.698 1.441 0.090 2.230 11 0.682 1.490 0.047 2.219 12 0.696 1.494 0.033 2.223 13 0.692 1.510 0.032 2.234 14 0.689 1.455 0.056 2.200 15 0.695 1.510 0.032 2.238 16 0.696 1.499 0.033 2.229 17 0.688 1.459 0.055 2.202 18 0.696 1.504 0.032 2.232 19 0.695 1.494 0.032 2.222 20 0.683 1.489 0.046 2.218 21 0.697 1.502 0.033 2.232 22 0.699 1.513 0.033 2.246 23 0.698 1.445 0.091 2.233 24 0.700 1.506 0.038 2.243 25 0.700 1.511 0.038 2.249 26 0.698 1.452 0.092 2.241 27 0.696 1.492 0.033 2.221 28 0.700 1.508 0.038 2.246 29 0.701 1.511 0.038 2.250 30 0.697 1.491 0.033 2.221 31 0.698 1.448 0.091 2.237 32 0.696 1.443 0.090 2.230 33 0.683 1.480 0.046 2.208 34 0.697 1.502 0.033 2.232 35 0.697 1.509 0.033 2.239 36 0.689 1.453 0.054 2.196 37 0.698 1.507 0.032 2.237 38 0.694 1.496 0.032 2.223 39 0.689 1.450 0.055 2.195 40 0.694 1.499 0.031 2.224 41 0.694 1.488 0.032 2.215 42 0.682 1.485 0.046 2.213 43 0.699 1.501 0.033 2.233 44 0.698 1.512 0.033 2.243 45 0.700 1.455 0.092 2.247 46 0.701 1.520 0.039 2.260 47 0.698 1.498 0.037 2.232 48 0.695 1.434 0.090 2.220 49 0.695 1.491 0.033 2.219 50 0.698 1.494 0.037 2.229 51 0.703 1.519 0.039 2.261 52 0.697 1.496 0.033 2.226 53 0.696 1.459 0.093 2.247 54 0.657 1.365 0.059 2.081 55 0.680 1.472 0.045 2.198 56 0.695 1.496 0.032 2.223 57 0.693 1.506 0.032 2.232 58 0.686 1.452 0.054 2.192 59 0.695 1.501 0.032 2.228 60 0.694 1.494 0.032 2.221 61 0.686 1.447 0.055 2.189 62 0.693 1.505 0.031 2.230 63 0.697 1.488 0.033 2.217 64 0.680 1.483 0.046 2.209 65 0.696 1.492 0.033 2.222 66 0.694 1.504 0.032 2.230 67 0.696 1.432 0.090 2.218 68 0.697 1.493 0.036 2.226 69 0.700 1.509 0.038 2.246 70 0.700 1.452 0.092 2.244 71 0.696 1.494 0.033 2.224 72 0.702 1.511 0.038 2.251 73 0.698 1.506 0.037 2.241 74 0.695 1.484 0.033 2.211 75 0.695 1.437 0.089 2.221 76 0.697 1.443 0.091 2.232 77 0.681 1.478 0.045 2.204 78 0.697 1.502 0.033 2.232 79 0.694 1.510 0.033 2.237 80 0.685 1.445 0.053 2.184 81 0.695 1.501 0.032 2.228 82 0.695 1.490 0.032 2.217 83 0.703 1.435 0.077 2.214 84 0.674 1.494 0.031 2.199 85 0.696 1.478 0.031 2.205 86 0.683 1.484 0.047 2.214 87 0.703 1.481 0.033 2.216 88 0.704 1.503 0.031 2.238 89 0.700 1.444 0.090 2.234 90 0.700 1.518 0.038 2.257 91 0.698 1.505 0.037 2.240 92 0.698 1.436 0.090 2.223 93 0.695 1.487 0.033 2.214 94 0.701 1.501 0.037 2.240 95 0.703 1.513 0.038 2.255 96 0.697 1.496 0.033 2.226 97 0.698 1.450 0.091 2.240 98 0.699 1.443 0.092 2.233 99 0.682 1.492 0.047 2.221 100 0.695 1.493 0.033 2.221 101 0.692 1.505 0.032 2.229 102 0.687 1.455 0.057 2.199 103 0.698 1.510 0.032 2.240 104 0.696 1.501 0.033 2.230 105 0.688 1.453 0.055 2.195 106 0.697 1.501 0.032 2.230 107 0.696 1.487 0.033 2.216 108 0.696 1.499 0.033 2.227 109 0.696 1.492 0.033 2.221 110 0.693 1.509 0.032 2.234 111 0.973 2.267 0.027 3.267 112 0.967 2.229 0.032 3.228 113 0.967 2.236 0.032 3.234 114 0.965 2.226 0.031 3.222 115 0.966 2.232 0.032 3.230 116 0.961 2.218 0.030 3.209 117 0.965 2.233 0.032 3.229 118 0.964 2.219 0.031 3.213 119 0.966 2.228 0.031 3.225 120 0.966 2.243 0.033 3.242 121 1.244 2.932 0.022 4.197 122 1.277 2.880 0.023 4.181 123 1.276 2.877 0.023 4.176 124 1.279 2.871 0.024 4.174 125 1.278 2.875 0.024 4.177 126 1.248 2.912 0.021 4.181 127 1.282 2.869 0.025 4.175 128 1.278 2.882 0.024 4.184 129 1.280 2.877 0.024 4.181 130 1.279 2.874 0.024 4.177 131 1.245 2.922 0.021 4.189 132 1.276 2.887 0.023 4.186 133 1.280 2.869 0.024 4.174 134 1.277 2.885 0.023 4.185 135 1.278 2.867 0.022 4.167 136 1.251 2.903 0.019 4.172 137 1.281 2.870 0.025 4.176 138 1.276 2.886 0.023 4.185 139 1.276 2.879 0.023 4.179 140 1.281 2.875 0.024 4.180 141 1.247 2.925 0.022 4.195 142 1.274 2.889 0.023 4.185 143 1.281 2.869 0.024 4.174 144 1.276 2.879 0.023 4.178 145 1.280 2.880 0.024 4.184 146 0.162 0.002 0.000 0.165 147 0.162 0.002 0.000 0.164 148 0.165 0.002 0.000 0.167 149 0.164 0.002 0.000 0.166 150 0.164 0.002 0.000 0.167 151 0.165 0.002 0.000 0.167 152 0.164 0.002 0.000 0.166 153 0.164 0.002 0.000 0.166 154 0.166 0.002 0.000 0.168 155 0.165 0.002 0.000 0.167 156 0.163 0.002 0.000 0.165 157 0.161 0.002 0.000 0.164 158 0.165 0.002 0.000 0.167 159 0.165 0.002 0.000 0.167 160 0.161 0.002 0.000 0.164 161 0.163 0.002 0.000 0.166 162 0.163 0.002 0.000 0.165 163 0.163 0.002 0.000 0.166 164 0.165 0.002 0.000 0.168 165 0.164 0.002 0.000 0.166 166 0.163 0.002 0.000 0.165 167 0.161 0.002 0.000 0.163 168 0.162 0.002 0.000 0.165 169 0.165 0.002 0.000 0.167 170 0.163 0.002 0.000 0.166 171 0.164 0.002 0.000 0.166 172 0.164 0.002 0.000 0.166 173 0.164 0.002 0.000 0.166 174 0.165 0.002 0.000 0.167 175 0.164 0.002 0.000 0.166 176 0.162 0.002 0.000 0.164 177 0.164 0.002 0.000 0.166 178 0.163 0.002 0.000 0.166 179 0.167 0.002 0.000 0.169 180 0.163 0.002 0.000 0.166 181 0.164 0.002 0.000 0.166 182 0.159 0.002 0.000 0.161 183 0.163 0.002 0.000 0.166 184 0.164 0.002 0.000 0.166 185 0.162 0.002 0.000 0.164 186 0.162 0.002 0.000 0.164 187 0.162 0.002 0.000 0.164 188 0.164 0.002 0.000 0.166 189 0.164 0.002 0.000 0.166 190 0.164 0.002 0.000 0.167 191 0.165 0.002 0.000 0.168 192 0.162 0.002 0.000 0.164 193 0.165 0.002 0.000 0.168 194 0.166 0.002 0.000 0.169 195 0.165 0.002 0.000 0.168 196 0.152 0.004 0.000 0.157 197 0.164 0.002 0.000 0.166 -------------------------------------------------- tot 126.36 257.80 6.08 390.24 total amount of memory used by VASP MPI-rank0 688515. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 25839. kBytes fftplans : 94700. kBytes grid : 213561. kBytes one-center: 605. kBytes wavefun : 323810. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 5848.285 User time (sec): 5838.246 System time (sec): 10.039 Elapsed time (sec): 5847.946 Maximum memory used (kb): 1555452. Average memory used (kb): N/A Minor page faults: 2137468 Major page faults: 0 Voluntary context switches: 58430