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 20:08:41 running on 4 total cores distrk: each k-point on 4 cores, 1 groups distr: one band on NCORE= 1 cores, 4 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = MT amorphous(poly(oxydiphenylene_pyromellitide)) from job 738 PREC = Normal ENCUT = 400.000 IBRION = 2 NSW = 100 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 60 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 0.75 0.73 0.32 NPAR = 4 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 2 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 4 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: MT amorphous(poly(oxydiphenylene_pyrome positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.935 0.445 0.881- 122 1.22 111 1.39 2 1.49 2 0.022 0.497 0.925- 8 1.39 3 1.40 1 1.49 3 0.029 0.591 0.882- 5 1.39 2 1.40 4 1.50 4 0.948 0.600 0.806- 123 1.22 111 1.39 3 1.50 5 0.097 0.661 0.915- 146 1.09 3 1.39 6 1.39 6 0.157 0.630 0.993- 5 1.39 7 1.40 10 1.48 7 0.152 0.535 0.034- 8 1.39 6 1.40 9 1.49 8 0.084 0.464 0.001- 147 1.09 7 1.39 2 1.39 9 0.215 0.532 0.124- 124 1.22 112 1.42 7 1.49 10 0.224 0.692 0.055- 125 1.22 112 1.42 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- 22 1.39 121 1.39 18 1.39 18 0.435 0.918 0.523- 152 1.09 17 1.39 19 1.40 19 0.478 0.002 0.566- 153 1.09 20 1.39 18 1.40 20 0.418 0.077 0.605- 19 1.39 21 1.40 113 1.42 21 0.314 0.070 0.599- 154 1.09 22 1.38 20 1.40 22 0.272 0.987 0.557- 155 1.09 21 1.38 17 1.39 23 0.533 0.153 0.731- 127 1.22 113 1.42 24 1.49 24 0.542 0.255 0.773- 30 1.39 25 1.40 23 1.49 25 0.471 0.315 0.728- 27 1.39 24 1.40 26 1.48 26 0.420 0.256 0.651- 128 1.23 113 1.41 25 1.48 27 0.455 0.414 0.754- 156 1.09 25 1.39 28 1.39 28 0.520 0.450 0.826- 27 1.39 29 1.40 32 1.49 29 0.593 0.390 0.869- 30 1.39 28 1.40 31 1.48 30 0.606 0.290 0.846- 157 1.09 29 1.39 24 1.39 31 0.656 0.453 0.933- 129 1.22 114 1.42 29 1.48 32 0.534 0.553 0.862- 130 1.22 114 1.42 28 1.49 33 0.688 0.636 0.932- 34 1.40 38 1.40 114 1.43 34 0.762 0.631 0.004- 158 1.08 35 1.39 33 1.40 35 0.836 0.703 0.006- 159 1.09 34 1.39 36 1.39 36 0.833 0.782 0.939- 35 1.39 126 1.40 37 1.40 37 0.756 0.790 0.870- 160 1.09 38 1.39 36 1.40 38 0.684 0.716 0.866- 161 1.09 37 1.39 33 1.40 39 0.934 0.889 0.032- 126 1.39 44 1.39 40 1.40 40 0.033 0.899 0.059- 162 1.09 39 1.40 41 1.40 41 0.057 0.928 0.156- 163 1.09 42 1.39 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 1.09 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 1.22 115 1.42 47 1.50 49 0.045 0.087 0.567- 166 1.09 47 1.39 50 1.39 50 0.989 0.072 0.652- 51 1.39 49 1.39 54 1.52 51 0.902 0.015 0.651- 52 1.39 50 1.39 53 1.47 52 0.875 0.957 0.570- 167 1.09 46 1.38 51 1.39 53 0.851 0.023 0.747- 134 1.23 116 1.40 51 1.47 54 0.004 0.111 0.757- 136 1.43 116 1.48 50 1.52 84 1.58 55 0.885 0.109 0.907- 56 1.41 60 1.41 116 1.42 56 0.785 0.110 0.937- 168 1.09 57 1.39 55 1.41 57 0.758 0.143 0.031- 169 1.09 56 1.39 58 1.40 58 0.830 0.178 0.097- 131 1.39 59 1.39 57 1.40 59 0.930 0.175 0.069- 170 1.09 60 1.39 58 1.39 60 0.958 0.141 0.976- 171 1.09 59 1.39 55 1.41 61 0.727 0.251 0.227- 131 1.38 62 1.40 66 1.40 62 0.656 0.299 0.168- 172 1.09 63 1.40 61 1.40 63 0.577 0.350 0.212- 173 1.09 64 1.39 62 1.40 64 0.567 0.353 0.315- 63 1.39 65 1.41 117 1.43 65 0.638 0.304 0.374- 174 1.09 66 1.39 64 1.41 66 0.716 0.253 0.331- 175 1.09 65 1.39 61 1.40 67 0.402 0.399 0.401- 137 1.21 117 1.43 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 1.40 76 1.48 73 0.309 0.585 0.596- 72 1.40 74 1.40 75 1.49 74 0.300 0.503 0.533- 177 1.09 68 1.39 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 1.22 118 1.43 72 1.48 77 0.227 0.801 0.744- 78 1.40 82 1.41 118 1.43 78 0.126 0.812 0.723- 178 1.09 79 1.39 77 1.40 79 0.076 0.899 0.750- 179 1.08 78 1.39 80 1.40 80 0.129 0.979 0.790- 136 1.40 79 1.40 81 1.40 81 0.227 0.965 0.818- 180 1.09 82 1.39 80 1.40 82 0.276 0.876 0.797- 181 1.09 81 1.39 77 1.41 83 0.111 0.271 0.747- 135 1.24 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 1.09 86 1.35 84 1.50 86 0.963 0.320 0.604- 85 1.35 119 1.43 87 1.45 87 0.067 0.336 0.584- 184 1.09 88 1.36 86 1.45 88 0.138 0.311 0.650- 185 1.09 87 1.36 83 1.45 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 1.39 98 1.49 95 0.751 0.669 0.457- 96 1.39 94 1.39 97 1.48 96 0.756 0.607 0.539- 187 1.09 95 1.39 90 1.39 97 0.693 0.762 0.448- 144 1.23 120 1.40 95 1.48 98 0.750 0.718 0.291- 145 1.22 120 1.41 94 1.49 99 0.640 0.868 0.308- 104 1.40 100 1.40 120 1.42 100 0.581 0.860 0.223- 188 1.09 101 1.40 99 1.40 101 0.522 0.939 0.192- 189 1.09 100 1.40 102 1.40 102 0.522 0.027 0.248- 141 1.37 103 1.40 101 1.40 103 0.584 0.037 0.330- 190 1.09 104 1.38 102 1.40 104 0.643 0.958 0.360- 191 1.09 103 1.38 99 1.40 105 0.414 0.128 0.144- 141 1.39 110 1.39 106 1.40 106 0.326 0.182 0.152- 192 1.09 107 1.40 105 1.40 107 0.279 0.213 0.066- 193 1.09 106 1.40 108 1.40 108 0.318 0.189 0.972- 197 1.09 109 1.39 107 1.40 109 0.406 0.135 0.966- 194 1.09 108 1.39 110 1.40 110 0.455 0.105 0.052- 195 1.09 105 1.39 109 1.40 111 0.895 0.511 0.813- 196 1.03 1 1.39 4 1.39 112 0.252 0.630 0.136- 9 1.42 11 1.42 10 1.42 113 0.459 0.160 0.656- 26 1.41 20 1.42 23 1.42 114 0.624 0.552 0.918- 32 1.42 31 1.42 33 1.43 115 0.994 0.966 0.326- 45 1.40 48 1.42 42 1.43 116 0.912 0.078 0.809- 53 1.40 55 1.42 54 1.48 117 0.499 0.418 0.363- 70 1.40 67 1.43 64 1.43 118 0.280 0.718 0.704- 75 1.42 76 1.43 77 1.43 119 0.894 0.374 0.545- 89 1.41 86 1.43 92 1.44 120 0.691 0.785 0.346- 97 1.40 98 1.41 99 1.42 121 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 1.40 127 0.576 0.078 0.756- 23 1.22 128 0.356 0.284 0.592- 26 1.23 129 0.725 0.426 0.986- 31 1.22 130 0.481 0.625 0.846- 32 1.22 131 0.812 0.206 0.194- 61 1.38 58 1.39 132 0.887 0.838 0.375- 45 1.22 133 0.112 0.094 0.340- 48 1.22 134 0.768 0.988 0.765- 53 1.23 135 0.167 0.276 0.819- 83 1.24 136 0.092 0.075 0.805- 80 1.40 54 1.43 137 0.350 0.329 0.380- 67 1.21 138 0.607 0.553 0.362- 70 1.22 139 0.151 0.601 0.679- 75 1.22 140 0.441 0.787 0.697- 76 1.22 141 0.460 0.107 0.234- 102 1.37 105 1.39 142 0.781 0.421 0.669- 89 1.23 143 0.969 0.364 0.387- 92 1.22 144 0.652 0.808 0.515- 97 1.23 145 0.760 0.719 0.202- 98 1.22 146 0.100 0.736 0.885- 5 1.09 147 0.077 0.391 0.035- 8 1.09 148 0.388 0.769 0.179- 12 1.09 149 0.400 0.863 0.337- 13 1.09 150 0.165 0.684 0.460- 15 1.09 151 0.154 0.589 0.301- 16 1.09 152 0.482 0.859 0.497- 18 1.09 153 0.558 0.007 0.572- 19 1.09 154 0.268 0.128 0.631- 21 1.09 155 0.192 0.976 0.556- 22 1.09 156 0.399 0.460 0.719- 27 1.09 157 0.664 0.245 0.880- 30 1.09 158 0.764 0.571 0.058- 34 1.08 159 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 1.09 166 0.110 0.136 0.565- 49 1.09 167 0.811 0.907 0.572- 52 1.09 168 0.728 0.083 0.886- 56 1.09 169 0.680 0.140 0.053- 57 1.09 170 0.986 0.199 0.122- 59 1.09 171 0.036 0.138 0.957- 60 1.09 172 0.666 0.302 0.088- 62 1.09 173 0.524 0.389 0.165- 63 1.09 174 0.631 0.307 0.455- 65 1.09 175 0.772 0.215 0.377- 66 1.09 176 0.539 0.676 0.536- 71 1.09 177 0.234 0.457 0.532- 74 1.09 178 0.083 0.753 0.689- 78 1.09 179 0.997 0.901 0.738- 79 1.08 180 0.267 0.024 0.857- 81 1.09 181 0.353 0.867 0.819- 82 1.09 182 0.982 0.250 0.833- 84 1.10 183 0.854 0.254 0.699- 85 1.09 184 0.088 0.372 0.514- 87 1.09 185 0.216 0.327 0.637- 88 1.09 186 0.878 0.541 0.276- 93 1.09 187 0.723 0.625 0.610- 96 1.09 188 0.579 0.790 0.182- 100 1.09 189 0.473 0.931 0.128- 101 1.09 190 0.583 0.106 0.372- 103 1.09 191 0.690 0.965 0.425- 104 1.09 192 0.297 0.201 0.226- 106 1.09 193 0.210 0.256 0.071- 107 1.09 194 0.437 0.114 0.895- 109 1.09 195 0.525 0.064 0.046- 110 1.09 196 0.837 0.492 0.768- 111 1.03 197 0.279 0.214 0.906- 108 1.09 LATTYP: Found a base centered orthorhombic cell. ALAT = 19.0028758280 B/A-ratio = 1.0050125316 C/A-ratio = 0.7088789787 Lattice vectors: A1 = ( -13.4707392100, 0.0000000000, -0.0336768500) A2 = ( 0.0336768500, 0.0000000000, 13.4707392100) A3 = ( 0.0000000000, 13.4707392100, 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 base centered orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 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 base centered orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 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 : 2444.3960 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.033676850 0.074235440 0.000000000 -0.000185589 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.033676850 0.000000000 13.470739210 -0.000185589 0.000000000 0.074235440 length of vectors 13.470781306 13.470739210 13.470781306 0.074235672 0.074234976 0.074235672 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) 0.074235440 0.000000000 -0.000185589 1.000000000 0.000000000 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 1.000000000 0.000000000 -0.000185589 0.000000000 0.074235440 0.000000000 0.000000000 1.000000000 Length of vectors 0.074235672 0.074234976 0.074235672 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 197 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 343000 max r-space proj IRMAX = 2682 max aug-charges IRDMAX= 2020 dimension x,y,z NGX = 70 NGY = 70 NGZ = 70 dimension x,y,z NGXF= 140 NGYF= 140 NGZF= 140 support grid NGXF= 140 NGYF= 140 NGZF= 140 ions per type = 110 10 25 52 NGX,Y,Z is equivalent to a cutoff of 8.64, 8.64, 8.64 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.28, 17.28, 17.28 a.u. SYSTEM = MT amorphous(poly(oxydiphenylene_pyrome POSCAR = MT amorphous(poly(oxydiphenylene_pyrome Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 21.97 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= -0.415E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 12.01 14.00 16.00 1.00 Ionic Valenz ZVAL = 4.00 5.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.77 0.75 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 692.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0010 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 12.41 83.73 Fermi-wavevector in a.u.,A,eV,Ry = 1.074945 2.031352 15.721631 1.155507 Thomas-Fermi vector in A = 2.210788 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- conjugate gradient relaxation of ions charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 102 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2444.40 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.033676850 0.074235440 0.000000000 -0.000185589 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.033676850 0.000000000 13.470739210 -0.000185589 0.000000000 0.074235440 length of vectors 13.470781306 13.470739210 13.470781306 0.074235672 0.074234976 0.074235672 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): 12.63055387 5.99171933 11.89869123 0.32801550 6.68924431 12.46576862 0.41421102 7.96367983 11.88799911 12.80182668 8.08001677 10.88851275 1.33840845 8.90636149 12.32812866 2.15272138 8.48970007 13.37823556 2.04662158 7.20559176 0.46604923 1.13765089 6.25386329 0.01602611 2.90186569 7.17246896 1.68402576 3.01678453 9.31821452 0.75137254 3.66758588 9.06625889 3.11916010 4.60124565 10.09097951 3.26293963 4.68861447 10.80283574 4.46087292 3.83697023 10.46801243 5.50746286 2.90823791 9.42778322 5.37145367 2.82359549 8.72765583 4.18184694 4.48296940 12.27002002 7.02766602 5.87114412 12.37210182 7.06194317 6.45443013 0.03126154 7.63602816 5.64573518 1.03882380 8.16032956 4.25273870 0.94366556 8.08141046 3.67676036 13.29235093 7.51125091 7.20613929 2.06214104 9.85965341 7.32518172 3.43136826 10.43246732 6.36265546 4.24487738 9.82164931 5.67472314 3.44869783 8.77946107 6.15798359 5.57501468 10.17519480 7.03452925 6.05770359 11.14294198 8.01690900 5.25171478 11.72881981 8.18720283 3.90775866 11.41811881 8.87232262 6.10533438 12.58494116 7.22805997 7.45025069 11.62868082 9.29279506 8.56329126 12.57791938 10.26635454 8.50360498 0.08203519 11.25701969 9.47612365 0.11324948 11.25710589 10.53096497 12.67516759 10.21798806 10.63594351 11.74591306 9.23719700 9.65085584 11.69119346 12.58188527 11.97290482 0.45604478 0.45158659 12.10537836 0.80063713 0.77337361 12.50277688 2.10568079 13.21573384 12.80131783 3.02914350 11.88039838 12.77594785 2.59627581 11.55820344 12.34797384 1.32322852 12.57066885 12.31817899 5.32199276 12.62708779 13.03243692 6.60237556 0.20938040 0.48252821 6.50603458 0.68753862 0.53567135 5.08200464 0.63137299 1.17342599 7.64105065 13.33782460 0.96687632 8.82255348 12.17463404 0.20221344 8.79543524 11.80623696 12.89052591 7.70555592 11.48389348 0.30716464 10.08889260 0.07279024 1.49321528 10.20329415 11.95496593 1.47420523 12.24770174 10.60653329 1.48702709 12.64244496 10.21174403 1.93088727 0.44086549 11.18593316 2.39532172 1.33061920 12.52973492 2.36334663 0.95853040 12.93257849 1.89423743 13.17388153 9.79588428 3.38492950 3.08811149 8.84613588 4.02927187 2.28326568 7.78048435 4.71052164 2.87252584 7.65455567 4.75248057 4.25886664 8.60066695 4.09170780 5.06035186 9.66019525 3.40666629 4.48358807 5.42324504 5.37812097 5.41951639 5.15092485 6.51901256 6.36710234 6.26067231 7.37251105 6.36015548 7.20070156 6.88409640 5.33318074 6.41036359 8.45202242 7.22830405 5.34337963 8.65972923 8.08544601 4.18922216 7.87472904 8.04348534 4.06078737 6.77172942 7.19541108 3.18950190 8.49952900 8.95036652 5.14844151 9.75900890 9.06052424 3.08791490 10.78999529 10.02475601 1.72338799 10.94407037 9.74987503 1.05491888 12.11320836 10.09974013 1.75982128 13.19317207 10.64169061 3.09076117 12.99658805 11.03216728 3.74773269 11.79972055 10.75052291 1.51693566 3.64633836 10.06018726 0.11777819 3.06792529 10.20755275 12.59048138 3.59420943 9.25026095 12.98652831 4.30783800 8.17297336 0.92415623 4.53237879 7.86629020 1.88176192 4.18866816 8.76241301 11.09746408 5.87173196 7.95677461 10.88817980 6.99731082 7.04076683 11.53076598 6.71159887 5.83033642 12.31916304 5.46765087 6.02034146 11.40402301 7.53730049 4.71528878 10.64614930 8.68395729 4.92845890 10.12639398 9.01623732 6.17893885 10.20658002 8.18026143 7.28071170 9.35017894 10.26439426 6.05218327 10.11076607 9.66724811 3.94828122 8.62689499 11.69579272 4.16762565 7.82958033 11.58330410 3.02038705 7.03339360 12.65368459 2.60768709 7.03828670 0.36928550 3.35590894 7.88077063 0.49539048 4.47006998 8.67604266 12.90630985 4.87132838 5.58747476 1.72967646 1.95769840 4.39895049 2.45712614 2.05984804 3.75475581 2.86836707 0.89266730 4.31137440 2.55007465 13.10896553 5.49579098 1.81813786 13.03146191 6.13667722 1.41461594 0.71568280 12.08885423 6.88478583 10.98133352 3.40260872 8.49087055 1.84432147 6.20849648 2.14905640 8.84853148 8.43331849 7.44252320 12.38264285 13.39987051 13.01549450 4.42824147 12.30998801 1.05335402 10.93393554 6.73223540 5.63168190 4.91331886 3.79169669 9.66691417 9.49067733 12.06519687 5.03683117 7.36605662 9.32236641 10.57769415 4.68946067 3.80066023 11.09560407 6.72764114 12.20589545 4.86999458 12.14351161 12.55606673 8.98681319 10.10431587 3.10523408 6.24039740 2.44798127 3.32453962 10.49137379 0.61335040 12.28682760 11.47539364 12.67098622 7.79046580 1.04742918 10.20113929 4.81663686 3.82512888 7.98829069 9.79312822 5.74385463 13.30443108 6.51351264 8.41949691 11.41780888 10.94241958 2.76965120 2.64305053 11.96019983 11.28493706 5.07948505 1.51433079 1.27271490 4.58095087 10.37581659 13.31369706 10.33710213 2.28127407 3.71984239 11.03254147 1.26057663 1.01202821 10.84371859 4.72339328 4.42900259 5.13020343 8.19417940 7.44277093 4.89400517 2.05077787 8.09953385 9.15841157 5.96275752 10.59784032 9.40341852 6.20892187 1.44082474 3.16256286 10.54611546 5.66549130 9.03395791 13.06953643 4.90574579 5.24587755 8.79647267 10.88226312 6.95569227 10.24895411 9.68591047 2.74082419 1.37953703 9.91419680 11.92108942 1.04327683 5.26728669 0.46912526 5.23491666 10.36221028 2.42450804 5.39609697 11.62480475 4.55783457 2.23225941 9.21017663 6.19536589 2.08328167 7.93630123 4.06415567 6.51369984 11.56629998 6.71728974 7.53849014 0.08813527 7.72499616 3.62990014 1.72597039 8.50555031 2.59940299 13.14921476 7.50139921 5.39377710 6.19316952 9.70256235 8.96750708 3.29966148 11.88005256 10.29092402 7.69382940 0.80333973 12.03471795 9.43124655 0.87818065 10.17174058 11.48546706 11.06719851 8.43184732 9.74075861 10.95920825 1.24694446 11.84665867 0.10582828 1.81629308 12.53621718 2.42722618 11.08454761 13.06754988 3.27728786 10.51783537 12.27780126 1.00369851 1.49478342 1.83591870 7.61223812 10.94339626 12.22248340 7.73460629 9.83825692 1.11517016 11.96344577 9.16508170 1.89177835 0.73490956 13.29016061 2.68214568 1.67660046 0.51868736 1.85705873 12.88713039 8.97437180 4.06759882 1.20561044 7.06179260 5.24572367 2.24636439 8.51385861 4.13961191 6.14783554 10.41053123 2.90202533 5.09791263 7.28426330 9.10298107 7.23869741 3.16601579 6.15359519 7.17525130 1.14744760 10.14304593 9.29080443 13.45604982 12.13555349 9.97058159 3.62047617 0.32800199 11.54909516 4.78827443 11.68149865 11.04500992 13.25729312 3.36674185 11.24964188 11.53397894 3.42694339 9.45052372 1.19622680 5.01049116 6.92613834 2.93402101 4.40481210 8.58684184 11.83719098 7.28842643 3.74844560 9.75765952 8.42552615 8.24100163 7.80789934 10.64479312 2.46696911 6.37565685 12.53900751 1.74396716 7.86720419 1.43119087 5.02419457 9.30910887 13.00111556 5.75424091 4.01236893 2.70374332 3.04766686 2.83451175 3.44900483 0.96717219 5.91208408 1.54118916 12.06465278 7.07300056 0.86388336 0.64091973 11.30268712 6.63278602 10.37024798 3.79117367 2.87672431 12.20826253 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 44251 maximum and minimum number of plane-waves per node : 44251 44251 maximum number of plane-waves: 44251 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 226645. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 25714. kBytes fftplans : 24743. kBytes grid : 63739. kBytes one-center: 605. kBytes wavefun : 81844. 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 2569 Maximum index for augmentation-charges 455 (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 : 896 total energy-change (2. order) : 0.3932604E+04 (-0.2897424E+05) number of electron 692.0000000 magnetization augmentation part 692.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 900.29908216 Ewald energy TEWEN = -6730.02706372 -Hartree energ DENC = -20330.11398711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2458.22504807 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = 0.03060075 eigenvalues EBANDS = -2530.05027724 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3932.60396109 eV energy without entropy = 3932.57336034 energy(sigma->0) = 3932.59376084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1136 total energy-change (2. order) :-0.4983082E+04 (-0.4787756E+04) number of electron 692.0000000 magnetization augmentation part 692.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 900.29908216 Ewald energy TEWEN = -6730.02706372 -Hartree energ DENC = -20330.11398711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2458.22504807 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = 0.03083962 eigenvalues EBANDS = -7513.13227581 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1050.47779860 eV energy without entropy = -1050.50863822 energy(sigma->0) = -1050.48807847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.4757907E+03 (-0.4706051E+03) number of electron 692.0000000 magnetization augmentation part 692.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 900.29908216 Ewald energy TEWEN = -6730.02706372 -Hartree energ DENC = -20330.11398711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2458.22504807 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = 0.06327554 eigenvalues EBANDS = -7988.95538711 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1526.26847398 eV energy without entropy = -1526.33174953 energy(sigma->0) = -1526.28956583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.1228121E+02 (-0.1222193E+02) number of electron 692.0000000 magnetization augmentation part 692.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 900.29908216 Ewald energy TEWEN = -6730.02706372 -Hartree energ DENC = -20330.11398711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2458.22504807 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = 0.06366333 eigenvalues EBANDS = -8001.23698351 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1538.54968260 eV energy without entropy = -1538.61334593 energy(sigma->0) = -1538.57090371 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.3918324E+00 (-0.3912786E+00) number of electron 692.0000045 magnetization augmentation part 33.0491743 magnetization Broyden mixing: rms(total) = 0.62690E+01 rms(broyden)= 0.62619E+01 rms(prec ) = 0.72518E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 900.29908216 Ewald energy TEWEN = -6730.02706372 -Hartree energ DENC = -20330.11398711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2458.22504807 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = 0.06367179 eigenvalues EBANDS = -8001.62882441 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1538.94151504 eV energy without entropy = -1539.00518682 energy(sigma->0) = -1538.96273897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) : 0.9061891E+02 (-0.1733426E+02) number of electron 692.0000050 magnetization augmentation part 29.8506687 magnetization Broyden mixing: rms(total) = 0.34130E+01 rms(broyden)= 0.34114E+01 rms(prec ) = 0.37869E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3843 1.3843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 900.29908216 Ewald energy TEWEN = -6730.02706372 -Hartree energ DENC = -21278.61572028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2515.31836207 PAW double counting = 36233.98184745 -36368.37978679 entropy T*S EENTRO = 0.05705508 eigenvalues EBANDS = -7005.16983236 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1448.32260691 eV energy without entropy = -1448.37966199 energy(sigma->0) = -1448.34162527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) : 0.1797595E+02 (-0.4836418E+01) number of electron 692.0000045 magnetization augmentation part 29.9668710 magnetization Broyden mixing: rms(total) = 0.15940E+01 rms(broyden)= 0.15937E+01 rms(prec ) = 0.17130E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5411 0.9733 2.1089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 900.29908216 Ewald energy TEWEN = -6730.02706372 -Hartree energ DENC = -21811.78723081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2545.65975028 PAW double counting = 50542.44768295 -50680.35701989 entropy T*S EENTRO = 0.05403101 eigenvalues EBANDS = -6480.84933966 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1430.34665818 eV energy without entropy = -1430.40068919 energy(sigma->0) = -1430.36466852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) : 0.1795927E+01 (-0.1058734E+01) number of electron 692.0000043 magnetization augmentation part 29.6128973 magnetization Broyden mixing: rms(total) = 0.58234E+00 rms(broyden)= 0.58204E+00 rms(prec ) = 0.62843E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5595 2.3699 0.9595 1.3492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 900.29908216 Ewald energy TEWEN = -6730.02706372 -Hartree energ DENC = -22089.23172937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2563.57621854 PAW double counting = 61480.37594665 -61620.55337432 entropy T*S EENTRO = 0.05182630 eigenvalues EBANDS = -6217.25508726 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.55073152 eV energy without entropy = -1428.60255783 energy(sigma->0) = -1428.56800696 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) : 0.5310025E-01 (-0.1266922E+00) number of electron 692.0000044 magnetization augmentation part 29.4032614 magnetization Broyden mixing: rms(total) = 0.19626E+00 rms(broyden)= 0.19597E+00 rms(prec ) = 0.23091E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4813 2.3639 0.9320 0.9320 1.6974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 900.29908216 Ewald energy TEWEN = -6730.02706372 -Hartree energ DENC = -22132.49646202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2566.99305322 PAW double counting = 65256.35083509 -65395.91581121 entropy T*S EENTRO = 0.05546353 eigenvalues EBANDS = -6177.97017781 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.49763127 eV energy without entropy = -1428.55309480 energy(sigma->0) = -1428.51611912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) : 0.2390226E-02 (-0.3401330E-01) number of electron 692.0000044 magnetization augmentation part 29.5013353 magnetization Broyden mixing: rms(total) = 0.67377E-01 rms(broyden)= 0.67253E-01 rms(prec ) = 0.94505E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3980 2.3078 1.7471 0.9680 0.9835 0.9835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 900.29908216 Ewald energy TEWEN = -6730.02706372 -Hartree energ DENC = -22128.16293676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2566.56405763 PAW double counting = 65787.83016524 -65926.76703976 entropy T*S EENTRO = 0.05232107 eigenvalues EBANDS = -6182.49727640 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.49524105 eV energy without entropy = -1428.54756212 energy(sigma->0) = -1428.51268140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.6721805E-02 (-0.6768829E-02) number of electron 692.0000044 magnetization augmentation part 29.5202985 magnetization Broyden mixing: rms(total) = 0.38645E-01 rms(broyden)= 0.38573E-01 rms(prec ) = 0.61519E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3346 2.2636 1.8511 1.1985 0.8776 0.9085 0.9085 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 900.29908216 Ewald energy TEWEN = -6730.02706372 -Hartree energ DENC = -22132.37856681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2566.65208999 PAW double counting = 65779.00828373 -65917.88027526 entropy T*S EENTRO = 0.05389711 eigenvalues EBANDS = -6178.44285954 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.50196285 eV energy without entropy = -1428.55585996 energy(sigma->0) = -1428.51992856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.9306138E-03 (-0.1017972E-02) number of electron 692.0000044 magnetization augmentation part 29.5107892 magnetization Broyden mixing: rms(total) = 0.22788E-01 rms(broyden)= 0.22762E-01 rms(prec ) = 0.39895E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3821 2.2901 2.2901 1.2442 1.2442 0.9680 0.9680 0.6702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 900.29908216 Ewald energy TEWEN = -6730.02706372 -Hartree energ DENC = -22138.20927296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2566.88883565 PAW double counting = 65763.15045737 -65902.00580222 entropy T*S EENTRO = 0.05215906 eigenvalues EBANDS = -6172.86473829 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.50289347 eV energy without entropy = -1428.55505253 energy(sigma->0) = -1428.52027982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) : 0.1091716E-02 (-0.5728930E-03) number of electron 692.0000044 magnetization augmentation part 29.5072430 magnetization Broyden mixing: rms(total) = 0.11110E-01 rms(broyden)= 0.11096E-01 rms(prec ) = 0.20656E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4227 2.5401 2.5401 1.5409 0.9829 0.9829 1.0749 1.0749 0.6450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 900.29908216 Ewald energy TEWEN = -6730.02706372 -Hartree energ DENC = -22145.14862737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2567.13991627 PAW double counting = 65753.05066036 -65891.85857678 entropy T*S EENTRO = 0.05224604 eigenvalues EBANDS = -6166.22288820 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.50180175 eV energy without entropy = -1428.55404779 energy(sigma->0) = -1428.51921709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) : 0.1687990E-02 (-0.3173315E-03) number of electron 692.0000044 magnetization augmentation part 29.5063098 magnetization Broyden mixing: rms(total) = 0.67127E-02 rms(broyden)= 0.67033E-02 rms(prec ) = 0.10719E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4521 2.9687 2.5288 1.6222 1.1660 1.1660 0.9992 0.9992 0.9742 0.6443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 900.29908216 Ewald energy TEWEN = -6730.02706372 -Hartree energ DENC = -22149.24804587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2567.28305912 PAW double counting = 65724.33278245 -65863.13601376 entropy T*S EENTRO = 0.05170606 eigenvalues EBANDS = -6162.26906969 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.50011376 eV energy without entropy = -1428.55181982 energy(sigma->0) = -1428.51734911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) : 0.5109834E-03 (-0.1457372E-03) number of electron 692.0000044 magnetization augmentation part 29.5067923 magnetization Broyden mixing: rms(total) = 0.42479E-02 rms(broyden)= 0.42403E-02 rms(prec ) = 0.64326E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4668 3.4303 2.4350 1.7853 1.3415 1.0170 1.0170 1.0718 0.9611 0.9611 0.6478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 900.29908216 Ewald energy TEWEN = -6730.02706372 -Hartree energ DENC = -22150.22741659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2567.30631391 PAW double counting = 65702.97375234 -65841.77896810 entropy T*S EENTRO = 0.05139183 eigenvalues EBANDS = -6161.31014410 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.49960278 eV energy without entropy = -1428.55099461 energy(sigma->0) = -1428.51673339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.1763411E-03 (-0.2229029E-04) number of electron 692.0000044 magnetization augmentation part 29.5057609 magnetization Broyden mixing: rms(total) = 0.24392E-02 rms(broyden)= 0.24367E-02 rms(prec ) = 0.39722E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4966 3.7712 2.3422 2.1533 1.4662 1.0519 1.0519 1.0390 1.0390 0.9497 0.9497 0.6487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 900.29908216 Ewald energy TEWEN = -6730.02706372 -Hartree energ DENC = -22150.77181022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2567.32209457 PAW double counting = 65699.68152851 -65838.48842097 entropy T*S EENTRO = 0.05126295 eigenvalues EBANDS = -6160.77954920 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.49942644 eV energy without entropy = -1428.55068939 energy(sigma->0) = -1428.51651409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) : 0.7272588E-04 (-0.4067900E-05) number of electron 692.0000044 magnetization augmentation part 29.5056684 magnetization Broyden mixing: rms(total) = 0.12305E-02 rms(broyden)= 0.12290E-02 rms(prec ) = 0.23256E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5538 4.1264 2.4965 2.4965 1.5179 1.5179 0.9730 0.9730 1.0074 1.0074 0.9399 0.9399 0.6494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 900.29908216 Ewald energy TEWEN = -6730.02706372 -Hartree energ DENC = -22150.81492423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2567.31577907 PAW double counting = 65698.98534139 -65837.79278055 entropy T*S EENTRO = 0.05100605 eigenvalues EBANDS = -6160.72924336 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.49935371 eV energy without entropy = -1428.55035976 energy(sigma->0) = -1428.51635573 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) : 0.3024434E-04 (-0.2255180E-05) number of electron 692.0000044 magnetization augmentation part 29.5057308 magnetization Broyden mixing: rms(total) = 0.69261E-03 rms(broyden)= 0.69141E-03 rms(prec ) = 0.13759E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5957 4.5759 2.8173 2.4386 1.7489 1.4682 1.1124 1.1124 0.9709 0.9709 0.9590 0.9590 0.9611 0.6497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 900.29908216 Ewald energy TEWEN = -6730.02706372 -Hartree energ DENC = -22150.73030267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2567.30504023 PAW double counting = 65699.47757972 -65838.28474588 entropy T*S EENTRO = 0.05077016 eigenvalues EBANDS = -6160.80313295 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.49932347 eV energy without entropy = -1428.55009363 energy(sigma->0) = -1428.51624685 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) : 0.9985117E-05 (-0.3624369E-05) number of electron 692.0000044 magnetization augmentation part 29.5057308 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 900.29908216 Ewald energy TEWEN = -6730.02706372 -Hartree energ DENC = -22150.61466650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2567.29701848 PAW double counting = 65700.37624876 -65839.18283083 entropy T*S EENTRO = 0.05054170 eigenvalues EBANDS = -6160.91109302 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.49931348 eV energy without entropy = -1428.54985518 energy(sigma->0) = -1428.51616071 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1332 2 -55.2170 3 -55.2358 4 -57.1514 5 -55.0753 6 -55.2819 7 -55.2985 8 -55.1831 9 -57.2186 10 -57.2385 11 -55.3276 12 -54.4081 13 -54.2897 14 -55.8391 15 -54.3410 16 -54.4601 17 -55.6585 18 -54.2386 19 -54.3400 20 -55.3864 21 -54.3918 22 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11.04501 -0.047140 -0.011664 -0.017121 13.25729 3.36674 11.24964 -0.033571 0.006479 0.036139 11.53398 3.42694 9.45052 -0.025082 -0.020149 0.031130 1.19623 5.01049 6.92614 0.029858 0.012759 -0.031791 2.93402 4.40481 8.58684 0.018991 0.011885 -0.033336 11.83719 7.28843 3.74845 0.026623 -0.023482 -0.069383 9.75766 8.42553 8.24100 -0.033161 0.019823 0.070351 7.80790 10.64479 2.46697 0.002855 -0.003471 0.008831 6.37566 12.53901 1.74397 0.060371 0.002526 0.073408 7.86720 1.43119 5.02419 -0.007189 0.019262 -0.003519 9.30911 13.00112 5.75424 -0.051195 -0.004694 -0.064967 4.01237 2.70374 3.04767 -0.034883 0.027357 0.054162 2.83451 3.44900 0.96717 -0.007636 0.015081 0.035119 5.91208 1.54119 12.06465 0.034864 -0.024674 -0.043049 7.07300 0.86388 0.64092 0.007944 -0.004196 -0.030848 11.30269 6.63279 10.37025 0.066586 0.009901 0.051306 3.79117 2.87672 12.20826 0.030151 -0.029101 0.044832 ----------------------------------------------------------------------------------- total drift: -0.030129 -0.060672 0.051049 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4993134801 eV energy without entropy= -1428.5498551795 energy(sigma->0) = -1428.51616071 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 1) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) : 0.1007828E+00 (-0.1030360E+01) number of electron 692.0000038 magnetization augmentation part 29.5091188 magnetization free energy = -0.142839854070E+04 energy without entropy= -0.142844667378E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 2) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.2484170E-01 (-0.3592667E-01) number of electron 692.0000038 magnetization augmentation part 29.5098600 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9612 0.9612 free energy = -0.142842338240E+04 energy without entropy= -0.142847281895E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 3) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) : 0.4655541E-02 (-0.1453379E-02) number of electron 692.0000038 magnetization augmentation part 29.5087733 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3266 1.0480 1.6051 free energy = -0.142841872686E+04 energy without entropy= -0.142846684780E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 4) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) : 0.1353137E-02 (-0.6010583E-03) number of electron 692.0000038 magnetization augmentation part 29.5092224 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2918 2.0978 0.9962 0.7813 free energy = -0.142841737372E+04 energy without entropy= -0.142846579563E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 5) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) : 0.9241902E-04 (-0.1619377E-03) number of electron 692.0000038 magnetization augmentation part 29.5088889 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3152 2.3923 1.1088 1.1088 0.6511 free energy = -0.142841728130E+04 energy without entropy= -0.142846484367E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 6) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) : 0.1346279E-04 (-0.3372529E-04) number of electron 692.0000038 magnetization augmentation part 29.5087317 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2400 2.2864 1.2393 1.2393 0.7176 0.7176 free energy = -0.142841726784E+04 energy without entropy= -0.142846470790E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 7) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) : 0.2144405E-04 (-0.7651024E-05) number of electron 692.0000038 magnetization augmentation part 29.5088865 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2790 2.4386 1.3977 1.3977 0.6521 0.8938 0.8938 free energy = -0.142841724639E+04 energy without entropy= -0.142846455163E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.1226091E-04 (-0.1726505E-05) number of electron 692.0000038 magnetization augmentation part 29.5088665 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2830 2.4593 1.5379 1.5379 0.6609 0.9356 0.9356 0.9140 free energy = -0.142841723413E+04 energy without entropy= -0.142846434358E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 9) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.7836839E-05 (-0.8105728E-06) number of electron 692.0000038 magnetization augmentation part 29.5088665 magnetization free energy = -0.142841722630E+04 energy without entropy= -0.142846416905E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1232 2 -55.2163 3 -55.2367 4 -57.1605 5 -55.0723 6 -55.2801 7 -55.2970 8 -55.1808 9 -57.2353 10 -57.2392 11 -55.3407 12 -54.4177 13 -54.3026 14 -55.8593 15 -54.3577 16 -54.4752 17 -55.6698 18 -54.2414 19 -54.3374 20 -55.3820 21 -54.3936 22 -54.2360 23 -57.3978 24 -55.4977 25 -55.4945 26 -57.4591 27 -55.4036 28 -55.5041 29 -55.4659 30 -55.3221 31 -57.3865 32 -57.4249 33 -55.3048 34 -54.1098 35 -54.0677 36 -55.4199 37 -53.8711 38 -54.1346 39 -55.5606 40 -54.1193 41 -54.2903 42 -55.2362 43 -54.2438 44 -54.1080 45 -57.2958 46 -55.3204 47 -55.4032 48 -57.2761 49 -55.2685 50 -55.4690 51 -55.2384 52 -55.1859 53 -56.9155 54 -57.4749 55 -55.3481 56 -54.1866 57 -54.2671 58 -55.6655 59 -54.1526 60 -54.2488 61 -55.9530 62 -54.3726 63 -54.5552 64 -55.3949 65 -54.6568 66 -54.4979 67 -57.2183 68 -55.3841 69 -55.3872 70 -57.2601 71 -55.2275 72 -55.3296 73 -55.3751 74 -55.3060 75 -57.3069 76 -57.1789 77 -55.3162 78 -54.1745 79 -54.2297 80 -55.7516 81 -54.1465 82 -54.1979 83 -56.4523 84 -54.9971 85 -55.0150 86 -56.0302 87 -55.1495 88 -54.5855 89 -57.8595 90 -55.6125 91 -55.6193 92 -57.7037 93 -55.4153 94 -55.4519 95 -55.4335 96 -55.4071 97 -57.3398 98 -57.2907 99 -55.4521 100 -54.5401 101 -54.4296 102 -55.8620 103 -54.3126 104 -54.5234 105 -55.4524 106 -53.7671 107 -53.8331 108 -53.6404 109 -53.9588 110 -54.0256 111 -70.2419 112 -70.6046 113 -70.8483 114 -70.8075 115 -70.6778 116 -70.5562 117 -70.5944 118 -70.6871 119 -71.2327 120 -70.8164 121 -77.2664 122 -75.8037 123 -75.8234 124 -75.9474 125 -75.9678 126 -76.8404 127 -76.0928 128 -76.2412 129 -76.1838 130 -76.1462 131 -77.2621 132 -76.0917 133 -75.8784 134 -75.4751 135 -75.8123 136 -77.1737 137 -75.8689 138 -75.9575 139 -75.9760 140 -75.9112 141 -77.1250 142 -76.6213 143 -76.3640 144 -76.0113 145 -75.9601 146 -37.9066 147 -38.0422 148 -37.5654 149 -37.6378 150 -37.7033 151 -37.7729 152 -37.4431 153 -37.4964 154 -37.7095 155 -37.6313 156 -38.3902 157 -38.1908 158 -37.2508 159 -37.4260 160 -36.9164 161 -37.3017 162 -37.2632 163 -37.4330 164 -37.5028 165 -37.4417 166 -38.2776 167 -38.1158 168 -37.2724 169 -37.6725 170 -37.4347 171 -37.3868 172 -37.5994 173 -37.7583 174 -38.0140 175 -37.8906 176 -38.1841 177 -38.2739 178 -37.2778 179 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-10843.38642-18431.95590-12208.46245 535.96404 -3335.33662 -1266.96618 n-local -1259.94193 -1258.76167 -1257.93120 -7.83874 -0.00279 -5.01538 augment 137.02638 139.36695 140.82848 -0.40016 2.28258 0.06554 Kinetic 11609.37648 11705.59840 11662.66870 -18.72766 -80.11964 -86.23089 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.6033727 -16.2403661 -18.7979357 1.1107310 -2.0381622 7.5841151 in kB -12.8490142 -10.6447343 -12.3210912 0.7280277 -1.3359117 4.9710019 external PRESSURE = -11.9382799 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2444.40 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.033676850 0.074235440 0.000000000 -0.000185589 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.033676850 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----------------------------------------------------------------------------------------------- 0.908E+01 0.416E+01 0.612E+02 0.179E-11 -.131E-11 -.167E-11 -.913E+01 -.418E+01 -.612E+02 0.211E-01 -.259E-01 0.449E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.63153 5.99244 11.89908 -0.039468 -0.124605 0.030085 0.32816 6.68719 12.46738 -0.085388 0.205234 -0.182291 0.41461 7.96517 11.88817 -0.010997 -0.127284 0.065321 12.80316 8.08225 10.88847 0.057150 -0.258049 0.211085 1.33943 8.90447 12.33061 -0.063708 0.160886 -0.137065 2.15196 8.49153 13.37692 0.080406 -0.167993 0.180056 2.04597 7.20449 0.46698 -0.009426 0.144932 -0.072409 1.13607 6.25682 0.01352 0.063832 -0.224763 0.192503 2.90133 7.17133 1.68455 -0.094578 0.162153 -0.211091 3.01623 9.31776 0.75125 -0.023494 0.044543 -0.078916 3.67025 9.06775 3.11459 -0.286214 -0.174252 0.225708 4.60040 10.09054 3.26353 0.194808 0.077431 -0.278805 4.69137 10.80358 4.45644 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1.81451 12.53574 2.42528 0.096928 -0.006584 -0.020112 11.08178 13.06865 3.27995 0.100058 -0.028890 -0.065605 10.52007 12.27843 1.00554 -0.072670 0.019117 0.030089 1.49549 1.83589 7.61098 0.033314 0.010887 -0.055656 10.94338 12.22296 7.73571 -0.054803 -0.014248 0.049703 9.84066 1.11623 11.96585 -0.090170 -0.044088 -0.063679 9.16267 1.89208 0.73657 0.071406 0.018130 0.025586 13.28763 2.68100 1.67424 0.091865 0.032500 0.077164 0.52094 1.85641 12.88523 -0.079386 -0.018210 -0.028998 8.97564 4.06686 1.20464 0.034405 -0.030978 0.052423 7.06386 5.24412 2.24877 -0.073686 0.053693 -0.044973 8.51240 4.14047 6.14844 -0.043744 0.031103 -0.025093 10.40849 2.90362 5.09533 0.064171 -0.039035 0.038568 7.28452 9.10253 7.23810 0.062001 0.014807 -0.030860 3.16541 6.15425 7.17595 -0.069832 -0.008670 0.024973 1.14895 10.14426 9.29169 0.012927 -0.023355 -0.007676 13.45682 12.13628 9.97076 0.006242 0.023602 0.006617 3.61912 0.32712 11.54812 -0.013429 0.022885 0.000358 4.78600 11.68094 11.04418 0.009712 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4172262953 eV energy without entropy= -1428.4641690480 energy(sigma->0) = -1428.43287388 d Force =-0.8211390E-01[-0.226E+00, 0.618E-01] d Energy =-0.8208718E-01-0.267E-04 d Force =-0.4959719E+01[-0.565E+01,-0.427E+01] d Ewald =-0.4959521E+01-0.197E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: 0.082087 1 .order 0.082114 -0.061837 0.226065 (g-gl).g = 0.618E-01 g.g = 0.618E-01 gl.gl = 0.000E+00 g(Force) = 0.618E-01 g(Stress)= 0.000E+00 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.21478 (harmonic = 0.21478) maximal distance =0.00186562 next E = -1428.505954 (d E = -0.00664) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 1) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) :-0.7685127E-01 (-0.6350046E+00) number of electron 692.0000043 magnetization augmentation part 29.5071690 magnetization free energy = -0.142849408540E+04 energy without entropy= -0.142854250575E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 2) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1566558E-01 (-0.2235160E-01) number of electron 692.0000042 magnetization augmentation part 29.5068178 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9487 0.9487 free energy = -0.142850975098E+04 energy without entropy= -0.142855701356E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 3) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) : 0.2877990E-02 (-0.8551804E-03) number of electron 692.0000042 magnetization augmentation part 29.5065241 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3451 1.0562 1.6340 free energy = -0.142850687299E+04 energy without entropy= -0.142855498326E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 4) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) : 0.8787024E-03 (-0.3920905E-03) number of electron 692.0000042 magnetization augmentation part 29.5059471 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3038 2.1084 0.9846 0.8183 free energy = -0.142850599429E+04 energy without entropy= -0.142855382465E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 5) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) : 0.3345215E-04 (-0.9942661E-04) number of electron 692.0000042 magnetization augmentation part 29.5063317 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3206 2.3938 1.1102 1.1102 0.6682 free energy = -0.142850596083E+04 energy without entropy= -0.142855428453E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 6) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) : 0.3099041E-05 (-0.1948942E-04) number of electron 692.0000042 magnetization augmentation part 29.5063444 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2397 2.2890 1.2276 1.2276 0.7271 0.7271 free energy = -0.142850595774E+04 energy without entropy= -0.142855425815E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 7) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) : 0.1021333E-04 (-0.3746201E-05) number of electron 692.0000042 magnetization augmentation part 29.5062778 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2887 2.4507 1.4124 1.4124 0.6634 0.8966 0.8966 free energy = -0.142850594752E+04 energy without entropy= -0.142855430293E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 8) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) : 0.3095854E-05 (-0.1124767E-05) number of electron 692.0000042 magnetization augmentation part 29.5062778 magnetization free energy = -0.142850594443E+04 energy without entropy= -0.142855437577E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1322 2 -55.2196 3 -55.2390 4 -57.1552 5 -55.0784 6 -55.2853 7 -55.3017 8 -55.1854 9 -57.2268 10 -57.2435 11 -55.3398 12 -54.4182 13 -54.3011 14 -55.8532 15 -54.3539 16 -54.4716 17 -55.6681 18 -54.2456 19 -54.3444 20 -55.3909 21 -54.3977 22 -54.2382 23 -57.4143 24 -55.5217 25 -55.5170 26 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-1257.82828 -7.96293 -0.09854 -4.35206 augment 137.06228 139.36038 140.82450 -0.38791 2.27714 0.19552 Kinetic 11609.22439 11704.53131 11662.76376 -18.46222 -80.50174 -83.58897 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.6346416 -16.1865013 -18.8784559 0.9460432 -1.0375241 -2.0861564 in kB -13.5249585 -10.6094287 -12.3738680 0.6200832 -0.6800443 -1.3673694 external PRESSURE = -12.1694184 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2444.40 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.033676850 0.074235440 0.000000000 -0.000185589 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.033676850 0.000000000 13.470739210 -0.000185589 0.000000000 0.074235440 length of vectors 13.470781306 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0.858E+01 0.477E+01 0.604E+02 0.110E-11 -.679E-12 0.108E-11 -.860E+01 -.484E+01 -.604E+02 -.114E-01 0.893E-02 -.186E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.63076 5.99187 11.89877 0.005370 -0.016871 0.012462 0.32805 6.68880 12.46612 -0.015278 0.010969 -0.012059 0.41430 7.96400 11.88804 0.003868 -0.002205 0.017058 12.80211 8.08050 10.88850 0.031291 -0.019614 0.043609 1.33863 8.90596 12.32866 0.002540 0.004196 0.010324 2.15256 8.49009 13.37795 0.004688 -0.006892 0.017975 2.04648 7.20536 0.46625 -0.012314 0.013591 -0.000618 1.13731 6.25450 0.01549 -0.013101 -0.000488 0.000317 2.90175 7.17223 1.68414 -0.031293 0.012102 -0.036978 3.01667 9.31812 0.75135 -0.014909 0.004283 -0.022266 3.66816 9.06658 3.11818 -0.021089 -0.014349 -0.028645 4.60106 10.09089 3.26307 0.030225 0.012721 -0.049566 4.68921 10.80300 4.45992 -0.006516 -0.008537 -0.006340 3.83633 10.46772 5.50802 0.013214 0.015922 -0.004441 2.90849 9.42801 5.37142 -0.030499 -0.006746 0.048524 2.82300 8.72749 4.18276 0.009506 0.007533 -0.002153 4.48335 12.26960 7.02740 0.001565 0.014334 0.001021 5.87128 12.37244 7.06210 0.019305 -0.021346 -0.010272 6.45467 0.03057 7.63575 -0.002544 -0.001228 0.005628 5.64547 1.03910 8.16062 0.017615 -0.008146 0.011548 4.25280 0.94338 8.08131 -0.006005 0.025735 0.017759 3.67677 13.29308 7.51158 0.008709 -0.005391 -0.003335 7.20613 2.06173 9.85963 -0.039536 0.042462 -0.020792 7.32503 3.43172 10.43241 -0.016737 -0.005760 -0.022301 6.36302 4.24460 9.82173 0.010127 0.025966 0.007308 5.67415 3.44912 8.77901 0.105926 -0.023793 0.106089 6.15842 5.57562 10.17576 0.034556 -0.005129 0.020997 7.03470 6.05732 11.14279 0.026049 0.007718 0.009786 8.01669 5.25216 11.72881 -0.004519 -0.024733 -0.008663 8.18678 3.90716 11.41751 -0.032580 0.009965 -0.025769 8.87285 6.10497 12.58545 -0.115570 0.020230 -0.082868 7.22814 7.45056 11.62873 0.046643 -0.029544 0.016576 9.29339 8.56311 12.57864 -0.015780 -0.001630 -0.012040 10.26555 8.50360 0.08127 -0.008178 -0.003135 -0.006069 11.25703 9.47611 0.11328 -0.041348 0.005144 -0.040399 11.25656 10.53116 12.67474 0.013755 0.004987 0.024090 10.21887 10.63589 11.74665 0.012156 0.003154 0.004834 9.23712 9.65096 11.69101 0.045737 -0.003027 0.035543 12.58295 11.97255 0.45548 -0.024718 -0.004222 0.013291 0.45108 12.10536 0.80086 0.037517 -0.024136 -0.043146 0.77420 12.50240 2.10450 -0.033267 -0.003310 -0.016121 13.21439 12.80157 3.02952 0.018161 0.002011 -0.039327 11.88103 12.77582 2.59613 -0.033655 0.017361 0.053205 11.55755 12.34848 1.32456 0.034097 0.002141 0.011993 12.57050 12.31794 5.32205 0.009633 0.019513 0.008394 12.62757 13.03247 6.60216 -0.007039 -0.009746 0.044380 0.20961 0.48263 6.50606 0.011435 -0.015527 -0.043573 0.68714 0.53530 5.08216 0.054658 0.044443 -0.066978 0.63186 1.17319 7.63956 0.019477 -0.009597 -0.033752 13.33781 0.96655 8.82298 0.040776 -0.021201 -0.035405 12.17484 0.20202 8.79527 0.010374 0.003527 0.041577 11.80569 12.89073 7.70697 -0.000252 0.007733 0.024686 11.48425 0.30756 10.08939 -0.050376 -0.006939 0.052326 0.07287 1.49287 10.20310 -0.012183 -0.018860 -0.023083 11.95607 1.47430 12.24804 -0.018381 -0.017793 -0.002702 10.60593 1.48688 12.64235 0.028945 0.016907 0.043264 10.21226 1.93139 0.44199 -0.031315 0.002320 0.016485 11.18497 2.39494 1.33015 0.025325 -0.006080 -0.002526 12.53030 2.36347 0.95879 -0.028115 -0.019687 -0.044777 12.93201 1.89374 13.17271 0.027343 -0.008236 -0.021921 9.79530 3.38530 3.08762 0.013595 -0.010267 0.008485 8.84724 4.02852 2.28358 -0.003521 0.003220 -0.003498 7.77992 4.71088 2.87268 0.032009 -0.025250 0.026661 7.65511 4.75209 4.25947 -0.004017 0.005841 -0.006615 8.59949 4.09252 5.06014 -0.004401 0.003319 0.011624 9.66053 3.40646 4.48362 -0.046915 0.031017 -0.014016 5.42299 5.37787 5.41950 0.015984 0.023614 0.012049 5.15131 6.51900 6.36688 -0.031095 0.002678 0.021581 6.26051 7.37255 6.36034 0.003839 -0.013527 -0.013225 7.20010 6.88359 5.33331 0.081198 0.020160 -0.051756 6.41111 8.45166 7.22747 0.006676 -0.009674 -0.014752 5.34301 8.65963 8.08584 0.031800 -0.015807 -0.010555 4.18936 7.87471 8.04333 -0.010179 0.017375 0.014583 4.06004 6.77205 7.19605 -0.011506 0.009284 0.009977 3.18971 8.49996 8.95059 -0.053539 0.006235 0.029242 5.14870 9.75915 9.06068 -0.027090 -0.044805 -0.009351 3.08750 10.79041 10.02500 -0.002186 -0.007287 0.005968 1.72402 10.94371 9.74985 -0.007426 0.029856 0.011059 1.05496 12.11384 10.10001 0.017746 -0.010641 -0.000176 1.76011 13.19283 10.64169 -0.016146 0.022243 0.001340 3.08998 12.99704 11.03213 -0.009386 -0.016994 -0.005551 3.74765 11.79903 10.75022 -0.032908 0.007548 -0.003727 1.51772 3.64648 10.06116 -0.060030 0.008083 -0.085792 0.11747 3.06791 10.20704 -0.010846 -0.012202 0.001887 12.59074 3.59360 9.25135 0.014578 0.006909 0.002544 12.98649 4.30838 8.17240 0.013429 -0.017349 0.038857 0.92536 4.53210 7.86711 0.003615 0.026239 -0.041859 1.88090 4.18918 8.76137 0.043248 0.012809 0.007240 11.09777 5.87212 7.95613 -0.052943 -0.009482 0.124265 10.88804 6.99738 7.04132 0.005418 0.005950 -0.000647 11.53106 6.71158 5.82958 0.006315 -0.009014 0.007147 12.31865 5.46825 6.02085 0.099683 -0.059924 -0.096122 11.40405 7.53719 4.71564 0.024607 -0.012044 -0.041249 10.64640 8.68373 4.92768 0.000026 -0.004403 -0.012666 10.12618 9.01639 6.17934 -0.001744 0.012826 -0.026110 10.20643 8.18054 7.28033 -0.028116 0.017969 0.025907 9.35035 10.26406 6.05184 -0.054334 0.051159 0.066760 10.11089 9.66697 3.94854 0.015727 -0.017537 -0.054818 8.62641 11.69556 4.16697 -0.005985 0.008491 0.012285 7.82999 11.58348 3.02116 0.002698 -0.012322 0.008226 7.03356 12.65334 2.60772 0.032628 0.006495 0.047080 7.03866 0.36965 3.35648 -0.006039 -0.000137 -0.018667 7.88027 0.49511 4.46930 -0.012696 0.011725 -0.006665 8.67589 12.90657 4.87133 -0.033563 -0.006116 -0.041634 5.58740 1.72961 1.95851 0.000841 -0.010224 -0.021460 4.39852 2.45738 2.05913 -0.003029 0.001019 0.052611 3.75494 2.86826 0.89422 -0.002392 0.003346 -0.005408 4.31164 2.54990 13.10834 0.020605 -0.015372 0.044443 5.49632 1.81780 13.03224 0.007683 -0.008023 -0.043040 6.13647 1.41471 0.71408 0.005742 -0.008160 0.005976 12.08907 6.88434 10.98165 0.047871 -0.007061 0.037363 3.40221 8.49084 1.84351 -0.019073 0.009209 -0.042656 6.20858 2.14900 8.84876 -0.005300 -0.012434 0.008823 8.43310 7.44222 12.38256 -0.004971 -0.001582 0.004472 13.39971 13.01562 4.42750 -0.022416 0.017377 -0.021829 12.30981 1.05309 10.93382 0.004155 -0.017695 -0.004084 6.73242 5.63160 4.91325 0.010932 -0.000312 0.003685 3.79134 9.66682 9.49092 -0.034231 0.005384 0.030576 12.06571 5.03656 7.36612 0.017797 0.015670 -0.011950 9.32218 10.57776 4.68958 -0.008026 -0.010318 0.006403 3.80059 11.09562 6.72794 -0.008246 -0.005534 0.022172 12.20584 4.86987 12.14355 0.002979 0.004769 0.002637 12.55640 8.98637 10.10478 0.019276 0.006864 0.002044 3.10497 6.24082 2.44754 -0.011569 -0.001932 -0.001966 3.32452 10.49138 0.61332 -0.002863 -0.005022 -0.001959 12.28727 11.47567 12.67093 0.034276 0.014926 -0.017793 7.78985 1.04805 10.20074 -0.016251 -0.015446 -0.012074 4.81831 3.82458 7.98983 0.006781 0.013990 0.004256 9.79141 5.74440 13.30309 -0.002210 -0.010853 -0.000400 6.51409 8.41916 11.41800 0.017138 0.018539 0.004524 10.94223 2.76954 2.64253 -0.035530 -0.003282 -0.035039 11.96027 11.28524 5.07975 -0.015740 -0.009113 0.018050 1.51526 1.27340 4.58020 -0.004362 -0.017088 -0.011828 10.37490 13.31350 10.33769 -0.005848 0.016676 0.035801 2.28008 3.71961 11.03100 0.008399 -0.011826 0.003973 1.25995 1.01234 10.84316 -0.024332 -0.002539 -0.044251 4.72357 4.42947 5.13036 -0.017825 -0.001658 0.002095 8.19551 7.44328 4.89332 -0.009059 -0.024486 -0.004071 2.05000 8.09949 9.15877 -0.001684 0.020834 0.019752 5.96222 10.59720 9.40304 -0.000180 -0.005148 -0.011450 6.20876 1.44108 3.16231 -0.003326 0.020107 0.000106 10.54515 5.66536 9.03582 -0.003426 0.019385 0.003309 13.07078 4.90481 5.24444 -0.014731 0.013167 0.002413 8.79578 10.88308 6.95689 -0.003735 0.005945 0.013009 10.24927 9.68568 2.74016 0.020275 -0.020613 0.005489 1.37961 9.91422 11.92115 0.006768 -0.014110 0.014796 1.04321 5.26710 0.46917 -0.005793 0.008380 -0.009061 5.23544 10.36242 2.42378 0.029279 0.011565 -0.041195 5.39611 11.62463 4.55765 0.013966 -0.004547 -0.020682 2.23166 9.21000 6.19612 -0.033392 -0.008736 0.044874 2.08324 7.93645 4.06438 -0.016408 0.002818 0.024135 6.51393 11.56609 6.71719 0.014859 -0.007582 -0.004424 7.53834 0.08799 7.72500 -0.003550 -0.015742 -0.000376 3.62960 1.72627 8.50574 -0.016319 0.011713 0.009129 2.59935 13.14939 7.50149 -0.001078 0.020234 0.009226 5.39432 6.19298 9.70291 0.043545 -0.006973 0.030046 8.96700 3.29989 11.87975 -0.041134 0.011153 -0.026135 10.29073 7.69382 0.80320 -0.020973 0.009098 -0.022892 12.03399 9.43131 0.87743 -0.047063 0.004187 -0.047599 10.17196 11.48544 11.06728 0.025672 -0.010422 0.017956 8.43257 9.74063 10.95977 0.045565 -0.007804 0.030814 1.24765 11.84642 0.10524 0.033368 -0.012271 -0.029139 1.81591 12.53611 2.42681 -0.008283 -0.008660 -0.036181 11.08395 13.06779 3.27786 -0.023228 0.011548 0.028830 10.51832 12.27794 1.00409 0.020702 0.014384 0.036530 1.49494 1.83591 7.61197 0.018658 0.002216 -0.032699 10.94339 12.22259 7.73484 -0.012186 0.004694 0.028783 9.83877 1.11540 11.96396 0.020239 0.008088 0.026113 9.16456 1.89184 0.73527 -0.024198 0.008757 0.032460 13.28962 2.68190 1.67609 -0.021891 -0.012222 -0.022292 0.51917 1.85692 12.88672 0.019829 -0.014366 -0.036635 8.97464 4.06744 1.20540 0.027883 -0.019003 -0.004505 7.06224 5.24538 2.24688 0.018185 -0.014973 0.029688 8.51355 4.13980 6.14796 -0.033139 0.020770 0.004542 10.41009 2.90237 5.09736 -0.019999 0.017828 -0.034233 7.28432 9.10289 7.23857 0.017749 -0.004167 -0.016394 3.16588 6.15374 7.17540 -0.024763 0.008721 0.016847 1.14777 10.14331 9.29099 0.027228 0.015206 0.013166 13.45621 12.13571 9.97062 0.014312 0.017008 0.004500 3.62018 0.32781 11.54888 -0.025225 -0.009789 -0.015599 4.78779 11.68138 11.04483 -0.035285 -0.014276 -0.014183 13.25695 3.36681 11.25002 -0.027368 -0.002128 0.015622 11.53372 3.42673 9.45085 -0.015652 -0.020356 0.033152 1.19654 5.01062 6.92581 0.027123 -0.001563 -0.007120 2.93422 4.40494 8.58650 -0.008185 0.008023 -0.033286 11.83747 7.28818 3.74773 0.013398 -0.016731 -0.037744 9.75732 8.42573 8.24173 -0.020120 0.014235 0.039521 7.80793 10.64476 2.46706 0.005098 0.009297 0.018744 6.37628 12.53903 1.74473 0.044697 -0.001714 0.050089 7.86713 1.43139 5.02416 -0.007964 -0.000636 -0.017260 9.30858 13.00107 5.75357 -0.037559 -0.000906 -0.044582 4.01201 2.70403 3.04823 -0.024196 0.019741 0.021069 2.83443 3.44916 0.96754 -0.000499 0.009840 0.039344 5.91245 1.54093 12.06421 0.025410 -0.017730 -0.015378 7.07308 0.86384 0.64060 0.002244 -0.001206 -0.036040 11.30338 6.63289 10.37078 0.045357 -0.000677 0.035442 3.79149 2.87642 12.20873 0.018214 -0.021036 0.020012 ----------------------------------------------------------------------------------- total drift: -0.029144 -0.063491 0.042291 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.5059444258 eV energy without entropy= -1428.5543757689 energy(sigma->0) = -1428.52208821 d Force = 0.8874628E-01[-0.169E-04, 0.178E+00] d Energy = 0.8871813E-01 0.281E-04 d Force = 0.4010371E+01[ 0.359E+01, 0.443E+01] d Ewald = 0.4010270E+01 0.100E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.4005933E-02 (-0.1478606E+00) number of electron 692.0000046 magnetization augmentation part 29.5084153 magnetization free energy = -0.142850995345E+04 energy without entropy= -0.142855833527E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 2) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.2960314E-02 (-0.3913767E-02) number of electron 692.0000046 magnetization augmentation part 29.5087601 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8103 0.8103 free energy = -0.142851291377E+04 energy without entropy= -0.142856175766E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 3) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) : 0.4340254E-03 (-0.1398484E-03) number of electron 692.0000046 magnetization augmentation part 29.5086896 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2879 0.9263 1.6495 free energy = -0.142851247974E+04 energy without entropy= -0.142856112248E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 4) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) : 0.6826517E-04 (-0.1186022E-03) number of electron 692.0000046 magnetization augmentation part 29.5085356 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3147 2.2205 0.8618 0.8618 free energy = -0.142851241148E+04 energy without entropy= -0.142856109569E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 5) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) : 0.2419765E-06 (-0.1826120E-04) number of electron 692.0000046 magnetization augmentation part 29.5084956 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2493 2.3823 0.9293 0.9293 0.7563 free energy = -0.142851241124E+04 energy without entropy= -0.142856102462E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 6) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) : 0.1866785E-05 (-0.3614975E-05) number of electron 692.0000046 magnetization augmentation part 29.5084956 magnetization free energy = -0.142851240937E+04 energy without entropy= -0.142856113137E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1309 2 -55.2178 3 -55.2387 4 -57.1554 5 -55.0772 6 -55.2835 7 -55.3011 8 -55.1848 9 -57.2261 10 -57.2407 11 -55.3425 12 -54.4223 13 -54.3038 14 -55.8554 15 -54.3576 16 -54.4742 17 -55.6700 18 -54.2485 19 -54.3476 20 -55.3975 21 -54.4010 22 -54.2398 23 -57.4115 24 -55.5235 25 -55.5202 26 -57.4521 27 -55.4230 28 -55.5281 29 -55.4930 30 -55.3438 31 -57.3821 32 -57.4351 33 -55.3109 34 -54.1107 35 -54.0615 36 -55.4177 37 -53.8703 38 -54.1341 39 -55.5581 40 -54.1242 41 -54.2916 42 -55.2388 43 -54.2514 44 -54.1116 45 -57.2878 46 -55.3179 47 -55.3980 48 -57.2902 49 -55.2659 50 -55.4668 51 -55.2374 52 -55.1845 53 -56.9309 54 -57.4796 55 -55.3593 56 -54.1941 57 -54.2791 58 -55.6865 59 -54.1651 60 -54.2596 61 -55.9637 62 -54.3671 63 -54.5447 64 -55.3859 65 -54.6523 66 -54.4968 67 -57.1998 68 -55.3735 69 -55.3744 70 -57.2671 71 -55.2178 72 -55.3220 73 -55.3655 74 -55.2963 75 -57.3076 76 -57.1600 77 -55.2916 78 -54.1526 79 -54.2078 80 -55.7353 81 -54.1230 82 -54.1737 83 -56.4301 84 -55.0115 85 -55.0134 86 -56.0243 87 -55.1673 88 -54.6013 89 -57.8603 90 -55.5862 91 -55.5919 92 -57.7071 93 -55.3965 94 -55.4264 95 -55.4079 96 -55.3873 97 -57.3359 98 -57.2790 99 -55.4362 100 -54.5307 101 -54.4205 102 -55.8492 103 -54.3032 104 -54.5103 105 -55.4470 106 -53.7736 107 -53.8367 108 -53.6420 109 -53.9650 110 -54.0313 111 -70.2588 112 -70.6003 113 -70.9016 114 -70.8610 115 -70.6673 116 -70.5556 117 -70.5790 118 -70.6781 119 -71.1597 120 -70.7734 121 -77.2507 122 -75.8235 123 -75.7943 124 -75.9241 125 -75.9750 126 -76.8366 127 -76.0802 128 -76.1618 129 -76.1127 130 -76.1337 131 -77.2958 132 -76.0647 133 -75.9372 134 -75.5197 135 -75.7354 136 -77.1718 137 -75.8285 138 -76.0138 139 -76.0015 140 -75.8684 141 -77.1072 142 -76.6901 143 -76.4394 144 -76.0551 145 -75.9734 146 -37.9284 147 -38.0742 148 -37.6009 149 -37.6191 150 -37.7334 151 -37.7491 152 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-0.024398 -0.015709 -0.037271 7.03508 12.65321 2.60966 0.014738 0.019891 0.024389 7.03884 0.37007 3.35638 -0.032858 0.017629 -0.033101 7.87918 0.49527 4.46816 0.012103 0.039595 0.039294 8.67435 12.90662 4.86964 -0.026162 0.002697 -0.026948 5.58735 1.72912 1.95856 -0.019357 0.012237 -0.058680 4.39791 2.45771 2.06044 0.027921 -0.019716 0.061215 3.75505 2.86827 0.89576 -0.005090 0.003860 -0.047016 4.31277 2.54907 13.10943 -0.009972 0.002308 0.055367 5.49724 1.81709 13.03137 -0.011592 0.002755 -0.062234 6.13646 1.41449 0.71250 0.020373 -0.020502 0.093674 12.09126 6.88355 10.98353 0.014839 0.031922 -0.011556 3.40098 8.49119 1.84084 0.006044 -0.004235 0.043896 6.20845 2.14843 8.84938 0.022064 0.016063 0.034558 8.43264 7.44180 12.38264 -0.010741 0.022569 -0.010292 13.39861 13.01647 4.42577 0.012083 0.033393 0.026772 12.30978 1.05206 10.93353 -0.017813 0.001548 0.046445 6.73307 5.63150 4.91331 0.006888 0.012612 -0.001514 3.78953 9.66693 9.49244 0.026170 -0.030842 -0.005558 12.06701 5.03690 7.36571 -0.014190 0.008581 0.056465 9.32164 10.57743 4.68997 -0.018803 0.012961 0.000666 3.80019 11.09541 6.72919 0.015346 0.010468 -0.006640 12.20589 4.86992 12.14370 -0.008094 -0.037570 0.015003 12.55756 8.98615 10.10540 0.026134 -0.039757 0.041493 3.10420 6.24122 2.44696 -0.016523 0.022103 -0.020760 3.32438 10.49119 0.61320 -0.001966 0.022053 -0.013892 12.28916 11.47658 12.67014 -0.028921 -0.029283 0.008773 7.78849 1.04812 10.19980 -0.034701 0.040536 -0.016054 4.82050 3.82452 7.99175 0.098074 -0.017255 0.093820 9.78936 5.74458 13.30155 -0.101947 0.018525 -0.076136 6.51543 8.41953 11.41840 0.062168 -0.052799 0.014595 10.94057 2.76929 2.64052 0.010712 -0.004638 0.027441 11.95970 11.28521 5.08079 0.013401 0.033358 0.021655 1.51613 1.27349 4.57886 0.077077 0.054487 -0.065481 10.37363 13.31396 10.33981 -0.032645 0.007086 0.042528 2.27906 3.71886 11.02941 -0.016127 -0.011655 -0.030388 1.25825 1.01259 10.84073 0.025896 -0.008985 -0.003433 4.72304 4.42994 5.13062 0.018125 0.035744 0.010745 8.19664 7.44286 4.89239 0.080712 0.023016 -0.049093 2.04905 8.10028 9.15997 -0.062521 -0.006764 0.025856 5.96161 10.59626 9.40214 -0.022751 -0.024113 -0.013921 6.20845 1.44218 3.16202 0.021096 -0.016913 0.000597 10.54392 5.66600 9.03808 -0.040528 -0.010594 0.093173 13.07160 4.90428 5.24290 0.119950 -0.088946 -0.129817 8.79484 10.88425 6.95879 -0.028638 0.032917 0.044138 10.25046 9.68459 2.73962 0.020607 -0.007899 -0.077837 1.37998 9.91366 11.92183 0.006927 -0.009478 0.013415 1.04289 5.26722 0.46885 -0.005888 0.024878 -0.017064 5.23722 10.36313 2.42129 0.008380 0.003867 -0.013450 5.39669 11.62424 4.55660 0.013939 -0.003493 -0.018988 2.22962 9.20944 6.19880 -0.001941 0.002241 0.009197 2.08252 7.93673 4.06561 -0.012250 0.004081 0.021601 6.51480 11.56553 6.71689 0.012966 -0.005751 -0.003339 7.53802 0.08719 7.72498 0.013499 -0.013887 0.002090 3.62859 1.72709 8.50633 -0.001006 0.000224 0.002727 2.59925 13.15041 7.50196 0.013574 0.017220 0.007547 5.39671 6.19249 9.70453 0.020647 0.015084 0.016835 8.96474 3.30061 11.87834 -0.023882 -0.008245 -0.017713 10.28965 7.69419 0.80211 -0.016220 -0.000490 -0.014056 12.03125 9.43156 0.87465 -0.009045 -0.003440 -0.006321 10.17326 11.48499 11.06810 0.022262 -0.004919 0.011034 8.43525 9.74017 10.96166 0.017473 0.000030 0.002242 1.24981 11.84566 0.10339 0.003086 -0.004995 -0.007922 1.81514 12.53565 2.42486 0.001256 -0.007031 -0.027755 11.08233 13.06852 3.27968 -0.000776 0.005821 0.017221 10.51970 12.27867 1.00603 -0.003574 0.012129 0.027242 1.49587 1.83599 7.61033 0.016289 -0.000150 -0.038552 10.94289 12.22289 7.73628 -0.012441 0.007944 0.032382 9.84018 1.11599 11.96561 0.000581 0.001544 0.014225 9.16299 1.89227 0.73699 0.005280 0.010007 0.025298 13.28811 2.68112 1.67461 -0.002319 -0.004868 -0.009384 0.52053 1.85618 12.88477 -0.007780 -0.012845 -0.029383 8.97609 4.06649 1.20498 0.020056 -0.013617 0.016677 7.06348 5.24438 2.24867 -0.001187 -0.000733 0.011670 8.51184 4.14085 6.14830 -0.028693 0.018412 0.000004 10.40878 2.90348 5.09533 -0.006394 0.007220 -0.010867 7.28510 9.10261 7.23776 0.016383 -0.008942 -0.019961 3.16473 6.15425 7.17626 -0.025089 0.011360 0.018168 1.14925 10.14422 9.29175 0.006480 -0.000912 0.001834 13.45698 12.13658 9.97084 0.014316 0.012303 0.002613 3.61883 0.32720 11.54801 -0.010152 0.005089 -0.004497 4.78580 11.68066 11.04405 -0.014756 -0.012307 -0.006553 13.25544 3.36680 11.25108 -0.002208 -0.018981 -0.030367 11.53279 3.42567 9.45256 0.044393 -0.007984 0.016221 1.19799 5.01071 6.92514 0.024494 0.005034 -0.018086 2.93411 4.40540 8.58475 0.023827 0.009085 -0.024828 11.83833 7.28723 3.74537 0.002112 -0.009856 -0.006406 9.75611 8.42654 8.24417 -0.001525 0.007235 -0.009942 7.80817 10.64509 2.46793 0.002882 -0.001147 0.012260 6.37881 12.53899 1.74763 0.015493 -0.008336 0.009841 7.86672 1.43159 5.02341 -0.007040 -0.007135 -0.019138 9.30645 13.00097 5.75099 -0.015697 0.004978 -0.013162 4.01061 2.70515 3.04972 -0.008793 0.010268 0.004751 2.83432 3.44974 0.96955 0.014419 -0.000030 0.028253 5.91389 1.53992 12.06307 0.012274 -0.010149 -0.001396 7.07327 0.86374 0.63877 0.000136 -0.001167 -0.029624 11.30601 6.63298 10.37283 0.028695 -0.003341 0.026845 3.79258 2.87522 12.21007 0.008759 -0.014269 0.011705 ----------------------------------------------------------------------------------- total drift: -0.024989 -0.052442 0.033408 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.5124093691 eV energy without entropy= -1428.5611313729 energy(sigma->0) = -1428.52865004 d Force = 0.6433111E-02[-0.225E-02, 0.151E-01] d Energy = 0.6464943E-02-0.318E-04 d Force =-0.3467301E+01[-0.351E+01,-0.342E+01] d Ewald =-0.3467300E+01-0.124E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006465 1 .order -0.006433 -0.015120 0.002254 (g-gl).g = 0.179E-01 g.g = 0.179E-01 gl.gl = 0.618E-01 g(Force) = 0.179E-01 g(Stress)= 0.000E+00 ortho = 0.215E-04 gamma = 0.28963 trial = 0.84296 opt step = 0.73359 (harmonic = 0.73359) maximal distance =0.00375568 next E = -1428.512524 (d E = -0.00658) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.9685768E-04 (-0.2472865E-02) number of electron 692.0000046 magnetization augmentation part 29.5082018 magnetization free energy = -0.142851250809E+04 energy without entropy= -0.142856125431E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 2) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.4278041E-04 (-0.6125817E-04) number of electron 692.0000046 magnetization augmentation part 29.5081840 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8010 0.8010 free energy = -0.142851255087E+04 energy without entropy= -0.142856128480E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.7950788E-05 (-0.2161683E-05) number of electron 692.0000046 magnetization augmentation part 29.5081840 magnetization free energy = -0.142851254292E+04 energy without entropy= -0.142856131466E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1312 2 -55.2181 3 -55.2388 4 -57.1554 5 -55.0774 6 -55.2837 7 -55.3012 8 -55.1849 9 -57.2261 10 -57.2410 11 -55.3413 12 -54.4209 13 -54.3026 14 -55.8541 15 -54.3562 16 -54.4731 17 -55.6691 18 -54.2476 19 -54.3468 20 -55.3960 21 -54.4000 22 -54.2390 23 -57.4119 24 -55.5235 25 -55.5199 26 -57.4529 27 -55.4230 28 -55.5282 29 -55.4929 30 -55.3438 31 -57.3830 32 -57.4355 33 -55.3110 34 -54.1112 35 -54.0626 36 -55.4190 37 -53.8710 38 -54.1346 39 -55.5588 40 -54.1246 41 -54.2923 42 -55.2396 43 -54.2519 44 -54.1124 45 -57.2883 46 -55.3178 47 -55.3984 48 -57.2896 49 -55.2659 50 -55.4669 51 -55.2379 52 -55.1848 53 -56.9310 54 -57.4793 55 -55.3599 56 -54.1945 57 -54.2794 58 -55.6868 59 -54.1656 60 -54.2598 61 -55.9644 62 -54.3677 63 -54.5455 64 -55.3866 65 -54.6528 66 -54.4975 67 -57.1998 68 -55.3731 69 -55.3742 70 -57.2662 71 -55.2173 72 -55.3214 73 -55.3653 74 -55.2959 75 -57.3070 76 -57.1597 77 -55.2917 78 -54.1529 79 -54.2080 80 -55.7352 81 -54.1230 82 -54.1739 83 -56.4306 84 -55.0117 85 -55.0146 86 -56.0255 87 -55.1679 88 -54.6017 89 -57.8594 90 -55.5862 91 -55.5921 92 -57.7065 93 -55.3965 94 -55.4265 95 -55.4080 96 -55.3873 97 -57.3356 98 -57.2785 99 -55.4372 100 -54.5318 101 -54.4215 102 -55.8501 103 -54.3037 104 -54.5115 105 -55.4460 106 -53.7728 107 -53.8360 108 -53.6413 109 -53.9644 110 -54.0307 111 -70.2586 112 -70.5999 113 -70.8990 114 -70.8585 115 -70.6685 116 -70.5554 117 -70.5790 118 -70.6778 119 -71.1638 120 -70.7758 121 -77.2494 122 -75.8235 123 -75.7944 124 -75.9240 125 -75.9751 126 -76.8370 127 -76.0815 128 -76.1646 129 -76.1155 130 -76.1349 131 -77.2976 132 -76.0659 133 -75.9352 134 -75.5193 135 -75.7362 136 -77.1718 137 -75.8289 138 -76.0116 139 -76.0005 140 -75.8686 141 -77.1060 142 -76.6870 143 -76.4369 144 -76.0533 145 -75.9717 146 -37.9281 147 -38.0750 148 -37.6013 149 -37.6192 150 -37.7339 151 -37.7496 152 -37.4697 153 -37.4963 154 -37.7296 155 -37.6346 156 -38.3891 157 -38.1967 158 -37.2623 159 -37.3975 160 -36.9387 161 -37.2679 162 -37.3088 163 -37.4071 164 -37.5559 165 -37.4237 166 -38.2731 167 -38.1038 168 -37.2429 169 -37.7025 170 -37.4035 171 -37.4158 172 -37.5996 173 -37.7123 174 -38.0198 175 -37.8574 176 -38.1675 177 -38.2533 178 -37.2544 179 -37.6569 180 -37.3563 181 -37.1850 182 -37.8461 183 -38.0835 184 -38.1703 185 -37.7266 186 -38.3119 187 -38.3464 188 -37.6828 189 -37.7302 190 -37.5770 191 -37.8018 192 -36.8614 193 -37.0236 194 -37.3197 195 -37.5567 196 -39.8359 197 -36.8061 E-fermi : -0.3753 XC(G=0): -7.3710 alpha+bet : -6.2189 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9832 2.00000 2 -22.6529 2.00000 3 -22.6394 2.00000 4 -22.6371 2.00000 5 -22.5943 2.00000 6 -22.5410 2.00000 7 -22.5218 2.00000 8 -22.5121 2.00000 9 -22.4739 2.00000 10 -22.4236 2.00000 11 -22.3912 2.00000 12 -22.3721 2.00000 13 -22.3371 2.00000 14 -22.2440 2.00000 15 -22.2031 2.00000 16 -22.0692 2.00000 17 -22.0474 2.00000 18 -21.9725 2.00000 19 -21.9213 2.00000 20 -21.8691 2.00000 21 -21.8658 2.00000 22 -21.8409 2.00000 23 -21.7851 2.00000 24 -21.7176 2.00000 25 -21.4656 2.00000 26 -20.2475 2.00000 27 -19.9259 2.00000 28 -19.8608 2.00000 29 -19.8485 2.00000 30 -19.7622 2.00000 31 -19.7211 2.00000 32 -19.7002 2.00000 33 -19.6904 2.00000 34 -19.6425 2.00000 35 -19.3562 2.00000 36 -18.1388 2.00000 37 -18.0782 2.00000 38 -17.9564 2.00000 39 -17.9238 2.00000 40 -17.7160 2.00000 41 -17.2582 2.00000 42 -17.1171 2.00000 43 -17.0957 2.00000 44 -16.9540 2.00000 45 -16.8805 2.00000 46 -16.8252 2.00000 47 -16.7463 2.00000 48 -16.6695 2.00000 49 -16.5706 2.00000 50 -16.3777 2.00000 51 -15.9967 2.00000 52 -15.9342 2.00000 53 -15.8435 2.00000 54 -15.7317 2.00000 55 -15.5968 2.00000 56 -15.3402 2.00000 57 -15.2497 2.00000 58 -15.2273 2.00000 59 -15.0619 2.00000 60 -14.9785 2.00000 61 -14.9578 2.00000 62 -14.7605 2.00000 63 -14.7270 2.00000 64 -14.7031 2.00000 65 -14.4023 2.00000 66 -14.3126 2.00000 67 -14.2763 2.00000 68 -14.1992 2.00000 69 -14.1760 2.00000 70 -14.1532 2.00000 71 -14.0643 2.00000 72 -14.0136 2.00000 73 -13.9644 2.00000 74 -13.9504 2.00000 75 -13.9032 2.00000 76 -13.8451 2.00000 77 -13.6907 2.00000 78 -13.6175 2.00000 79 -13.4704 2.00000 80 -13.3621 2.00000 81 -13.0216 2.00000 82 -12.8964 2.00000 83 -12.8573 2.00000 84 -12.7624 2.00000 85 -12.6394 2.00000 86 -12.5455 2.00000 87 -12.5272 2.00000 88 -12.4846 2.00000 89 -12.4251 2.00000 90 -12.2682 2.00000 91 -12.1438 2.00000 92 -11.9761 2.00000 93 -11.9435 2.00000 94 -11.7148 2.00000 95 -11.6920 2.00000 96 -11.5967 2.00000 97 -11.4379 2.00000 98 -11.4279 2.00000 99 -11.2985 2.00000 100 -11.1862 2.00000 101 -11.1495 2.00000 102 -11.0498 2.00000 103 -11.0219 2.00000 104 -10.9754 2.00000 105 -10.9512 2.00000 106 -10.8783 2.00000 107 -10.8175 2.00000 108 -10.6663 2.00000 109 -10.6283 2.00000 110 -10.5487 2.00000 111 -10.5236 2.00000 112 -10.5068 2.00000 113 -10.3986 2.00000 114 -10.3545 2.00000 115 -10.3137 2.00000 116 -10.2469 2.00000 117 -10.2426 2.00000 118 -10.1796 2.00000 119 -10.1616 2.00000 120 -10.0736 2.00000 121 -10.0307 2.00000 122 -9.9840 2.00000 123 -9.8980 2.00000 124 -9.7769 2.00000 125 -9.6916 2.00000 126 -9.5502 2.00000 127 -9.4487 2.00000 128 -9.3960 2.00000 129 -9.3050 2.00000 130 -9.1958 2.00000 131 -9.1552 2.00000 132 -9.0967 2.00000 133 -9.0762 2.00000 134 -9.0221 2.00000 135 -8.9279 2.00000 136 -8.8357 2.00000 137 -8.7950 2.00000 138 -8.7780 2.00000 139 -8.7597 2.00000 140 -8.6816 2.00000 141 -8.6724 2.00000 142 -8.4459 2.00000 143 -8.3796 2.00000 144 -8.3262 2.00000 145 -8.2608 2.00000 146 -8.1194 2.00000 147 -8.0832 2.00000 148 -8.0564 2.00000 149 -7.9913 2.00000 150 -7.8869 2.00000 151 -7.8371 2.00000 152 -7.8207 2.00000 153 -7.7750 2.00000 154 -7.7629 2.00000 155 -7.6891 2.00000 156 -7.6463 2.00000 157 -7.6004 2.00000 158 -7.5486 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---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 900.29908 900.29908 900.29908 Ewald -3801.82964 64.19981 -2988.70150 -192.53902 2261.31574 1109.65524 Hartree 6003.33017 9642.30436 6508.62199 -316.74720 1152.57899 189.97698 E(xc) -2772.53678 -2774.45705 -2772.19729 1.00325 5.80427 4.97787 Local -10836.18445-18433.99379-12212.49282 536.53699 -3342.22896 -1218.28095 n-local -1260.04788 -1258.65958 -1257.94096 -7.98113 -0.08993 -4.57957 augment 137.05903 139.36146 140.81525 -0.39236 2.27673 0.21183 Kinetic 11609.65922 11704.88512 11662.94134 -18.79545 -80.83570 -81.45590 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.2512363 -16.0605898 -18.6548986 1.0850810 -1.1788601 0.5054982 in kB -13.2736558 -10.5269001 -12.2273376 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-0.002942 0.001624 0.003539 2.59926 13.15027 7.50190 0.011740 0.017558 0.007779 5.39640 6.19255 9.70432 0.023635 0.012181 0.018517 8.96504 3.30052 11.87852 -0.026093 -0.005731 -0.018787 10.28979 7.69414 0.80225 -0.016809 0.000788 -0.015224 12.03161 9.43153 0.87501 -0.013887 -0.002433 -0.011617 10.17309 11.48505 11.06799 0.022681 -0.005649 0.011929 8.43490 9.74023 10.96142 0.021049 -0.001001 0.005904 1.24953 11.84576 0.10363 0.006878 -0.005874 -0.010571 1.81524 12.53571 2.42511 0.000108 -0.007259 -0.028783 11.08254 13.06843 3.27944 -0.003573 0.006488 0.018621 10.51952 12.27858 1.00578 -0.000584 0.012399 0.028366 1.49575 1.83598 7.61054 0.016681 0.000191 -0.037719 10.94296 12.22285 7.73610 -0.012396 0.007468 0.031876 9.84000 1.11591 11.96540 0.003133 0.002362 0.015684 9.16319 1.89222 0.73677 0.001615 0.009844 0.026162 13.28830 2.68122 1.67481 -0.004766 -0.005791 -0.010979 0.52035 1.85627 12.88502 -0.004349 -0.013031 -0.030293 8.97590 4.06661 1.20503 0.021063 -0.014324 0.014020 7.06332 5.24451 2.24844 0.001314 -0.002586 0.014017 8.51206 4.14072 6.14825 -0.029253 0.018686 0.000507 10.40895 2.90334 5.09560 -0.008111 0.008561 -0.013890 7.28500 9.10264 7.23786 0.016583 -0.008282 -0.019458 3.16488 6.15418 7.17615 -0.025068 0.010955 0.017980 1.14905 10.14410 9.29165 0.009187 0.001110 0.003260 13.45688 12.13646 9.97082 0.014278 0.012924 0.002816 3.61900 0.32728 11.54812 -0.012023 0.003217 -0.005907 4.78605 11.68075 11.04416 -0.017413 -0.012557 -0.007550 13.25563 3.36680 11.25094 -0.005411 -0.016832 -0.024507 11.53291 3.42581 9.45234 0.036810 -0.009533 0.018351 1.19780 5.01070 6.92523 0.024838 0.004169 -0.016651 2.93412 4.40534 8.58498 0.019685 0.008960 -0.025944 11.83821 7.28735 3.74568 0.003585 -0.010774 -0.010469 9.75626 8.42644 8.24385 -0.003871 0.008067 -0.003628 7.80814 10.64505 2.46781 0.003117 0.000294 0.013165 6.37848 12.53900 1.74725 0.019222 -0.007510 0.015051 7.86677 1.43157 5.02351 -0.007144 -0.006417 -0.018952 9.30672 13.00099 5.75132 -0.018488 0.004158 -0.017275 4.01079 2.70501 3.04953 -0.010797 0.011507 0.006954 2.83434 3.44966 0.96929 0.012437 0.001282 0.029684 5.91370 1.54005 12.06322 0.013940 -0.011127 -0.003149 7.07324 0.86375 0.63901 0.000602 -0.001227 -0.030468 11.30566 6.63297 10.37256 0.030975 -0.003056 0.027947 3.79244 2.87538 12.20989 0.009852 -0.015054 0.012541 ----------------------------------------------------------------------------------- total drift: -0.027055 -0.051381 0.034190 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.5125429232 eV energy without entropy= -1428.5613146613 energy(sigma->0) = -1428.52880017 d Force = 0.1473272E-03[ 0.218E-05, 0.292E-03] d Energy = 0.1335541E-03 0.138E-04 d Force = 0.4548662E+00[ 0.454E+00, 0.456E+00] d Ewald = 0.4548658E+00 0.408E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.2212677E-02 (-0.6187656E-01) number of electron 692.0000044 magnetization augmentation part 29.5081153 magnetization free energy = -0.142851476355E+04 energy without entropy= -0.142856364957E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 2) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) :-0.1262002E-02 (-0.1696204E-02) number of electron 692.0000044 magnetization augmentation part 29.5078700 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9356 0.9356 free energy = -0.142851602555E+04 energy without entropy= -0.142856487723E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 3) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) : 0.1508651E-03 (-0.5342399E-04) number of electron 692.0000044 magnetization augmentation part 29.5080382 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3725 1.0108 1.7343 free energy = -0.142851587469E+04 energy without entropy= -0.142856478210E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 4) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) : 0.8616524E-05 (-0.3462772E-04) number of electron 692.0000044 magnetization augmentation part 29.5078202 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3545 2.1726 0.9455 0.9455 free energy = -0.142851586607E+04 energy without entropy= -0.142856469015E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 5) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) :-0.3803594E-05 (-0.6864799E-05) number of electron 692.0000044 magnetization augmentation part 29.5078202 magnetization free energy = -0.142851586987E+04 energy without entropy= -0.142856477328E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1303 2 -55.2174 3 -55.2372 4 -57.1542 5 -55.0765 6 -55.2834 7 -55.3003 8 -55.1838 9 -57.2249 10 -57.2401 11 -55.3421 12 -54.4233 13 -54.3035 14 -55.8532 15 -54.3583 16 -54.4738 17 -55.6666 18 -54.2473 19 -54.3458 20 -55.3952 21 -54.4003 22 -54.2383 23 -57.4065 24 -55.5171 25 -55.5131 26 -57.4517 27 -55.4166 28 -55.5218 29 -55.4862 30 -55.3374 31 -57.3815 32 -57.4313 33 -55.3062 34 -54.1070 35 -54.0568 36 -55.4144 37 -53.8661 38 -54.1288 39 -55.5602 40 -54.1282 41 -54.2943 42 -55.2427 43 -54.2567 44 -54.1149 45 -57.2928 46 -55.3190 47 -55.4007 48 -57.2882 49 -55.2684 50 -55.4688 51 -55.2405 52 -55.1863 53 -56.9315 54 -57.4832 55 -55.3617 56 -54.1940 57 -54.2812 58 -55.6910 59 -54.1666 60 -54.2621 61 -55.9672 62 -54.3676 63 -54.5438 64 -55.3862 65 -54.6527 66 -54.4966 67 -57.2037 68 -55.3749 69 -55.3769 70 -57.2668 71 -55.2193 72 -55.3221 73 -55.3672 74 -55.2978 75 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-------------------------------------------------------------------------------------- Alpha Z 900.29908 900.29908 900.29908 Ewald -3800.19001 66.85468 -2991.96913 -193.27319 2260.80574 1105.91149 Hartree 6004.69008 9643.26887 6507.08289 -315.59285 1152.65172 189.17038 E(xc) -2772.55304 -2774.46934 -2772.21842 0.99656 5.80383 4.95501 Local -10839.14162-18437.20792-12208.13696 535.56301 -3341.93917 -1214.33831 n-local -1260.08989 -1258.70768 -1257.94814 -7.95317 -0.05662 -4.86109 augment 137.05330 139.35063 140.81669 -0.38955 2.27660 0.22816 Kinetic 11609.85047 11704.84963 11663.16686 -18.57887 -80.91380 -79.24484 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.0816292 -15.7620288 -18.9071330 0.7719419 -1.3717050 1.8207900 in kB -13.1624870 -10.3312086 -12.3926644 0.5059686 -0.8990829 1.1934353 external PRESSURE = -11.9621200 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are 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0.010781 -0.009939 -0.011501 7.07334 0.86369 0.63774 0.005265 -0.005044 -0.018346 11.30731 6.63296 10.37389 0.011362 -0.006888 0.011466 3.79308 2.87462 12.21069 0.006955 -0.012551 0.017628 ----------------------------------------------------------------------------------- total drift: -0.026593 -0.041987 0.028046 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.5158698747 eV energy without entropy= -1428.5647732818 energy(sigma->0) = -1428.53217101 d Force = 0.3337687E-02[-0.292E-03, 0.697E-02] d Energy = 0.3326952E-02 0.107E-04 d Force =-0.1026881E+01[-0.104E+01,-0.101E+01] d Ewald =-0.1026882E+01 0.752E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003327 1 .order -0.003338 -0.006967 0.000292 (g-gl).g = 0.240E-01 g.g = 0.240E-01 gl.gl = 0.179E-01 g(Force) = 0.240E-01 g(Stress)= 0.000E+00 ortho =-0.199E-04 gamma = 1.33851 trial = 0.29036 opt step = 0.27869 (harmonic = 0.27869) maximal distance =0.00214625 next E = -1428.515886 (d E = -0.00334) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 1) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.8872346E-05 (-0.1021579E-03) number of electron 692.0000044 magnetization augmentation part 29.5079816 magnetization free energy = -0.142851587494E+04 energy without entropy= -0.142856475718E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 2) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.3566383E-06 (-0.2603910E-05) number of electron 692.0000044 magnetization augmentation part 29.5079816 magnetization free energy = -0.142851587530E+04 energy without entropy= -0.142856478409E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1306 2 -55.2178 3 -55.2376 4 -57.1542 5 -55.0768 6 -55.2837 7 -55.3006 8 -55.1842 9 -57.2248 10 -57.2403 11 -55.3413 12 -54.4226 13 -54.3027 14 -55.8525 15 -54.3576 16 -54.4731 17 -55.6663 18 -54.2470 19 -54.3455 20 -55.3949 21 -54.4000 22 -54.2379 23 -57.4067 24 -55.5176 25 -55.5137 26 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0.602E+02 0.119E-11 0.536E-12 0.789E-12 -.886E+01 -.489E+01 -.602E+02 0.400E-02 -.271E-02 0.794E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.63166 5.99117 11.89984 0.010520 -0.006979 0.015028 0.32739 6.68900 12.46605 0.026045 -0.004595 0.033091 0.41476 7.96422 11.88935 0.008182 0.003905 0.016222 12.80431 8.08045 10.89072 0.011969 -0.009184 0.013594 1.33899 8.90578 12.32987 -0.005574 0.000662 -0.003613 2.15245 8.49008 13.37852 -0.018417 -0.000166 -0.020582 2.04518 7.20579 0.46616 -0.022609 -0.010586 -0.011246 1.13620 6.25503 0.01515 0.001808 -0.007687 0.014500 2.89976 7.17238 1.68231 -0.005640 0.010258 -0.001179 3.01560 9.31827 0.74985 0.004864 0.007790 -0.001379 3.66748 9.06640 3.11580 0.002338 0.026026 0.017805 4.60244 10.09117 3.25979 -0.018249 -0.010926 -0.005923 4.68925 10.80254 4.45866 -0.007605 -0.014336 -0.014183 3.83630 10.46818 5.50826 -0.017968 -0.017498 0.004444 2.90695 9.42787 5.37426 0.005195 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-0.012129 11.48236 0.30771 10.09252 0.000413 -0.012909 -0.023540 0.07232 1.49143 10.20121 0.007293 0.021187 -0.015018 11.95610 1.47317 12.24799 0.013672 0.003464 0.012213 10.60698 1.48781 12.64517 -0.014203 -0.010808 -0.012117 10.21060 1.93183 0.44375 -0.009221 -0.007500 -0.007124 11.18525 2.39424 1.32955 -0.034991 -0.001085 -0.015245 12.52941 2.36221 0.95589 0.017543 -0.004242 -0.004538 12.93344 1.89279 13.17046 0.011542 -0.007669 -0.002754 9.79533 3.38510 3.08745 -0.023767 0.007876 -0.021335 8.84795 4.02809 2.28347 0.000756 -0.000564 -0.019031 7.78163 4.70950 2.87415 -0.001723 0.003027 -0.019925 7.65504 4.75217 4.25980 -0.004501 -0.008420 0.008865 8.59824 4.09337 5.06091 -0.002156 -0.001347 0.009017 9.65804 3.40813 4.48281 0.017264 -0.009948 -0.001173 5.42324 5.37856 5.42015 -0.011211 0.009452 0.012053 5.15003 6.51923 6.36792 0.021883 0.003623 -0.008245 6.26091 7.37160 6.35923 0.011270 0.009691 -0.012269 7.20258 6.88354 5.33117 0.002914 0.010943 -0.002492 6.41221 8.45082 7.22595 -0.006264 -0.001314 0.010455 5.34431 8.65835 8.08561 -0.029556 -0.005920 0.008464 4.18867 7.87586 8.04428 -0.016721 -0.006376 0.008386 4.05856 6.77296 7.19730 0.000563 0.001358 -0.001308 3.18754 8.50113 8.95253 -0.012463 -0.009976 0.006778 5.14754 9.75708 9.06061 -0.000575 0.001690 0.002668 3.08675 10.79044 10.02565 -0.009246 -0.001527 0.001680 1.72425 10.94510 9.75052 -0.004772 -0.006002 0.000776 1.05580 12.11413 10.10030 -0.024126 0.019155 -0.000378 1.75926 13.19376 10.64161 -0.013026 -0.002538 -0.014181 3.08842 12.99656 11.03174 -0.014322 0.014782 0.000385 3.74548 11.79892 10.74981 -0.003621 0.008557 0.011464 1.51556 3.64705 10.05783 0.015009 -0.011023 0.020606 0.11644 3.06720 10.20700 -0.009421 0.002330 0.010332 12.59097 3.59335 9.25261 -0.042107 0.009177 -0.018589 12.98752 4.30821 8.17379 0.004859 0.010437 -0.010924 0.92665 4.53326 7.86568 -0.011825 -0.004906 0.008623 1.88224 4.19067 8.76030 -0.030264 0.006379 -0.030104 11.09629 5.87239 7.96027 0.013890 -0.008222 -0.003675 10.88811 6.99780 7.04218 -0.007483 0.006966 0.003126 11.53198 6.71083 5.82919 0.004685 0.010902 0.000193 12.32187 5.46704 6.01794 0.029896 -0.029766 -0.007198 11.40556 7.53630 4.71352 -0.004770 -0.004167 0.009107 10.64664 8.68320 4.92624 0.000992 -0.008621 0.025063 10.12565 9.01736 6.17848 -0.010387 -0.011725 0.028671 10.20468 8.18181 7.28134 0.007754 -0.012680 -0.000524 9.34803 10.26597 6.05418 0.004579 0.000317 -0.010476 10.11170 9.66570 3.94702 -0.012288 0.017246 -0.021620 8.62588 11.69528 4.16731 0.004386 -0.024874 0.001644 7.83046 11.58288 3.02233 0.004527 -0.000807 0.008169 7.03579 12.65341 2.61064 -0.003398 0.008010 -0.006173 7.03848 0.37041 3.35592 -0.005969 0.031290 0.012293 7.87897 0.49580 4.46826 -0.005663 0.013203 -0.002617 8.67350 12.90666 4.86872 -0.007375 0.008329 0.004617 5.58712 1.72909 1.95786 -0.016203 0.011968 0.000282 4.39804 2.45759 2.06167 0.002249 -0.003502 -0.008663 3.75501 2.86833 0.89570 0.009450 -0.005842 0.028362 4.31305 2.54881 13.11049 -0.007075 0.000334 -0.004145 5.49741 1.81689 13.03029 0.005819 -0.007001 0.021970 6.13671 1.41416 0.71312 -0.001367 -0.005903 0.004101 12.09219 6.88366 10.98405 0.014659 0.020327 -0.003349 3.40063 8.49126 1.84044 0.001068 -0.007160 0.046682 6.20867 2.14842 8.85000 0.005224 0.000825 0.011475 8.43237 7.44194 12.38255 -0.009457 0.018920 -0.010810 13.39837 13.01717 4.42550 0.014773 0.020057 0.013980 12.30957 1.05173 10.93398 -0.017370 -0.002554 0.019995 6.73337 5.63161 4.91332 -0.010074 0.013314 -0.003244 3.78921 9.66660 9.49290 0.026635 -0.024116 -0.004614 12.06729 5.03714 7.36622 -0.011171 0.013531 0.035311 9.32123 10.57746 4.69010 -0.001667 -0.001740 0.008821 3.80022 11.09546 6.72955 0.018994 0.010217 -0.019007 12.20582 4.86950 12.14392 0.002787 -0.014881 0.012683 12.55826 8.98562 10.10608 0.016164 0.000092 0.009387 3.10375 6.24161 2.44653 -0.014403 0.002772 -0.008735 3.32430 10.49137 0.61300 -0.007220 0.013819 -0.018479 12.28948 11.47656 12.66995 -0.027158 -0.018837 0.028058 7.78763 1.04859 10.19929 0.014877 -0.039504 0.014602 4.82236 3.82432 7.99347 -0.030703 0.035464 -0.026635 9.78750 5.74484 13.30016 0.028932 -0.029798 0.026513 6.51662 8.41906 11.41870 -0.013848 0.044778 -0.010330 10.94011 2.76914 2.64014 0.032637 -0.007146 0.040327 11.95966 11.28558 5.08140 0.003220 0.011258 0.009241 1.51731 1.27414 4.57765 -0.012857 -0.025206 -0.012946 10.37284 13.31421 10.34104 0.002755 0.018949 0.026081 2.27856 3.71847 11.02856 -0.014053 -0.010714 -0.027932 1.25797 1.01257 10.83985 0.027697 -0.000332 0.004477 4.72306 4.43051 5.13083 0.001211 0.006271 0.000924 8.19795 7.44296 4.89150 -0.012024 -0.025569 -0.007131 2.04800 8.10048 9.16069 -0.009120 0.010369 0.013732 5.96115 10.59567 9.40167 -0.009226 -0.004216 -0.001785 6.20860 1.44235 3.16193 0.014563 -0.016275 -0.016807 10.54304 5.66611 9.03990 0.032186 0.013903 -0.048446 13.07324 4.90310 5.24090 -0.041999 0.032219 0.041070 8.79420 10.88502 6.95993 0.012676 -0.013813 -0.025141 10.25110 9.68412 2.73855 0.003061 -0.005694 0.044021 1.38018 9.91335 11.92222 0.006535 0.004003 0.006577 1.04272 5.26757 0.46854 -0.006850 0.004711 -0.006286 5.23793 10.36341 2.42028 0.005227 0.001263 -0.012516 5.39706 11.62407 4.55601 0.001744 -0.014724 -0.015777 2.22890 9.20927 6.19983 0.003064 0.002874 0.001713 2.08213 7.93687 4.06629 0.003372 0.016912 0.016188 6.51525 11.56528 6.71675 0.011833 -0.007420 -0.003943 7.53807 0.08675 7.72500 0.009410 -0.010173 0.003880 3.62824 1.72736 8.50656 0.000827 0.001715 0.004390 2.59938 13.15096 7.50222 0.014788 0.013398 0.005403 5.39777 6.19249 9.70529 0.007909 0.021784 0.007356 8.96369 3.30076 11.87764 -0.010064 -0.016447 -0.008173 10.28909 7.69431 0.80157 -0.010495 -0.012496 0.002009 12.03021 9.43161 0.87362 -0.003544 -0.006018 0.000560 10.17397 11.48477 11.06852 0.015655 0.007627 -0.003652 8.43637 9.74001 10.96233 0.017631 0.001782 0.000500 1.25058 11.84534 0.10266 0.007899 -0.008048 -0.014127 1.81490 12.53540 2.42386 -0.008588 -0.005763 -0.024570 11.08178 13.06884 3.28050 -0.007226 0.007882 0.020477 10.52013 12.27907 1.00701 0.002125 0.008305 0.020189 1.49638 1.83602 7.60931 0.008623 -0.005495 -0.033947 10.94257 12.22309 7.73716 -0.002548 0.013271 0.027234 9.84067 1.11620 11.96634 0.007855 0.005213 0.020465 9.16252 1.89254 0.73788 -0.001540 0.006918 0.019710 13.28757 2.68080 1.67400 -0.009724 -0.008575 -0.018497 0.52090 1.85577 12.88375 0.003457 -0.010821 -0.025408 8.97682 4.06600 1.20504 0.013438 -0.008775 0.007604 7.06389 5.24403 2.24942 0.005546 -0.005054 0.012128 8.51092 4.14143 6.14841 -0.021587 0.013680 0.009809 10.40826 2.90395 5.09451 -0.007171 0.007613 -0.008426 7.28557 9.10241 7.23724 0.006734 -0.012331 -0.016256 3.16403 6.15456 7.17677 -0.014013 0.016295 0.015769 1.14983 10.14452 9.29203 -0.001702 -0.004480 -0.001109 13.45742 12.13702 9.97095 0.001281 0.009261 -0.000817 3.61824 0.32705 11.54766 -0.005610 0.007443 -0.001595 4.78494 11.68027 11.04371 -0.008414 -0.008102 -0.002077 13.25489 3.36657 11.25108 -0.000917 -0.017372 -0.021844 11.53299 3.42521 9.45334 0.024806 -0.004734 0.011848 1.19878 5.01079 6.92471 0.015337 0.007014 -0.021824 2.93434 4.40567 8.58386 0.029599 0.009220 -0.020385 11.83864 7.28678 3.74450 0.001341 -0.008696 -0.004344 9.75568 8.42691 8.24488 0.002722 0.004476 -0.020417 7.80829 10.64520 2.46837 -0.000495 -0.016042 -0.000634 6.37986 12.53888 1.74874 0.008244 -0.008521 0.000349 7.86650 1.43157 5.02293 -0.004789 0.012654 -0.003740 9.30553 13.00100 5.74995 -0.011921 0.006631 -0.006442 4.01003 2.70566 3.05028 -0.004515 0.006999 0.011920 2.83446 3.44994 0.97058 0.014498 -0.000443 0.020666 5.91453 1.53946 12.06268 0.010963 -0.010005 -0.011220 7.07333 0.86369 0.63779 0.005298 -0.004961 -0.018857 11.30724 6.63296 10.37384 0.011869 -0.006854 0.011932 3.79306 2.87465 12.21066 0.006998 -0.012573 0.017251 ----------------------------------------------------------------------------------- total drift: -0.026443 -0.039527 0.027515 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.5158753001 eV energy without entropy= -1428.5647840898 energy(sigma->0) = -1428.53217823 d Force = 0.6267257E-05[ 0.811E-06, 0.117E-04] d Energy = 0.5425391E-05 0.842E-06 d Force = 0.4179410E-01[ 0.418E-01, 0.418E-01] d Ewald = 0.4179403E-01 0.664E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.9846535E-03 (-0.7550852E-02) number of electron 692.0000042 magnetization augmentation part 29.5087838 magnetization free energy = -0.142851685960E+04 energy without entropy= -0.142856572143E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 2) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) :-0.1436748E-03 (-0.1924821E-03) number of electron 692.0000042 magnetization augmentation part 29.5088449 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9556 0.9556 free energy = -0.142851700327E+04 energy without entropy= -0.142856581386E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 3) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) : 0.1187570E-04 (-0.7929608E-05) number of electron 692.0000042 magnetization augmentation part 29.5089025 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3425 1.0336 1.6513 free energy = -0.142851699140E+04 energy without entropy= -0.142856581140E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 4) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) : 0.2360051E-05 (-0.2182697E-05) number of electron 692.0000042 magnetization augmentation part 29.5089025 magnetization free energy = -0.142851698904E+04 energy without entropy= -0.142856578707E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1314 2 -55.2179 3 -55.2373 4 -57.1534 5 -55.0764 6 -55.2840 7 -55.3006 8 -55.1834 9 -57.2241 10 -57.2412 11 -55.3410 12 -54.4224 13 -54.3022 14 -55.8524 15 -54.3577 16 -54.4726 17 -55.6669 18 -54.2470 19 -54.3459 20 -55.3956 21 -54.4005 22 -54.2379 23 -57.4073 24 -55.5186 25 -55.5147 26 -57.4533 27 -55.4180 28 -55.5238 29 -55.4883 30 -55.3387 31 -57.3832 32 -57.4315 33 -55.3064 34 -54.1068 35 -54.0559 36 -55.4157 37 -53.8651 38 -54.1279 39 -55.5623 40 -54.1296 41 -54.2950 42 -55.2438 43 -54.2575 44 -54.1158 45 -57.2938 46 -55.3187 47 -55.4003 48 -57.2875 49 -55.2684 50 -55.4697 51 -55.2410 52 -55.1865 53 -56.9314 54 -57.4823 55 -55.3621 56 -54.1935 57 -54.2818 58 -55.6904 59 -54.1667 60 -54.2622 61 -55.9668 62 -54.3684 63 -54.5441 64 -55.3864 65 -54.6532 66 -54.4967 67 -57.2032 68 -55.3748 69 -55.3768 70 -57.2662 71 -55.2193 72 -55.3215 73 -55.3667 74 -55.2980 75 -57.3069 76 -57.1606 77 -55.2911 78 -54.1516 79 -54.2062 80 -55.7363 81 -54.1220 82 -54.1727 83 -56.4318 84 -55.0116 85 -55.0148 86 -56.0279 87 -55.1703 88 -54.6052 89 -57.8579 90 -55.5890 91 -55.5956 92 -57.7076 93 -55.4012 94 -55.4295 95 -55.4111 96 -55.3898 97 -57.3374 98 -57.2822 99 -55.4343 100 -54.5290 101 -54.4158 102 -55.8474 103 -54.2995 104 -54.5068 105 -55.4467 106 -53.7763 107 -53.8385 108 -53.6431 109 -53.9677 110 -54.0328 111 -70.2570 112 -70.5955 113 -70.8953 114 -70.8541 115 -70.6731 116 -70.5582 117 -70.5827 118 -70.6820 119 -71.1670 120 -70.7823 121 -77.2445 122 -75.8231 123 -75.7958 124 -75.9247 125 -75.9756 126 -76.8420 127 -76.0763 128 -76.1730 129 -76.1233 130 -76.1328 131 -77.3022 132 -76.0752 133 -75.9248 134 -75.5162 135 -75.7382 136 -77.1776 137 -75.8366 138 -76.0045 139 -75.9952 140 -75.8714 141 -77.1047 142 -76.6778 143 -76.4310 144 -76.0514 145 -75.9742 146 -37.9349 147 -38.0861 148 -37.6014 149 -37.6100 150 -37.7315 151 -37.7411 152 -37.4673 153 -37.4921 154 -37.7315 155 -37.6334 156 -38.3914 157 -38.2018 158 -37.2661 159 -37.3932 160 -36.9406 161 -37.2627 162 -37.3178 163 -37.4054 164 -37.5633 165 -37.4241 166 -38.2720 167 -38.0989 168 -37.2401 169 -37.7093 170 -37.4002 171 -37.4241 172 -37.6077 173 -37.7088 174 -38.0242 175 -37.8571 176 -38.1640 177 -38.2511 178 -37.2552 179 -37.6630 180 -37.3573 181 -37.1862 182 -37.8511 183 -38.0966 184 -38.1705 185 -37.7288 186 -38.3135 187 -38.3443 188 -37.6869 189 -37.7292 190 -37.5841 191 -37.7988 192 -36.8658 193 -37.0250 194 -37.3244 195 -37.5602 196 -39.8379 197 -36.8058 E-fermi : -0.3760 XC(G=0): -7.3709 alpha+bet : -6.2189 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9587 2.00000 2 -22.6615 2.00000 3 -22.6413 2.00000 4 -22.6319 2.00000 5 -22.6096 2.00000 6 -22.5565 2.00000 7 -22.5189 2.00000 8 -22.5114 2.00000 9 -22.4420 2.00000 10 -22.4217 2.00000 11 -22.3842 2.00000 12 -22.3714 2.00000 13 -22.3355 2.00000 14 -22.2525 2.00000 15 -22.2042 2.00000 16 -22.0843 2.00000 17 -22.0656 2.00000 18 -21.9612 2.00000 19 -21.9103 2.00000 20 -21.8703 2.00000 21 -21.8651 2.00000 22 -21.8433 2.00000 23 -21.7807 2.00000 24 -21.7198 2.00000 25 -21.4736 2.00000 26 -20.2417 2.00000 27 -19.9295 2.00000 28 -19.8643 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2.44629 -0.013305 -0.004595 -0.004472 3.32418 10.49160 0.61269 -0.008511 0.002325 -0.015908 12.28924 11.47632 12.67027 -0.006665 -0.000114 0.018404 7.78758 1.04816 10.19934 0.002125 -0.014992 0.007493 4.82246 3.82476 7.99359 -0.015416 0.024228 -0.013328 9.78738 5.74449 13.30014 0.014659 -0.021864 0.015109 6.51676 8.41957 11.41865 0.002593 0.014384 -0.007003 10.94040 2.76900 2.64054 0.019635 -0.004674 0.020385 11.95967 11.28582 5.08171 -0.002168 0.001958 0.003291 1.51745 1.27395 4.57713 -0.003732 -0.015744 -0.019171 10.37264 13.31455 10.34177 0.006176 0.015193 0.014768 2.27821 3.71820 11.02791 0.015943 -0.007378 0.007965 1.25823 1.01256 10.83962 0.016869 0.007560 0.000252 4.72307 4.43075 5.13091 -0.005222 -0.001343 -0.000356 8.19814 7.44262 4.89115 -0.008990 -0.019643 -0.006495 2.04759 8.10070 9.16109 -0.003280 0.010617 0.011258 5.96089 10.59543 9.40151 0.002040 0.009037 0.004084 6.20883 1.44220 3.16167 -0.000652 0.003081 -0.017397 10.54323 5.66635 9.03975 0.023612 0.009181 -0.029053 13.07308 4.90323 5.24093 -0.013231 0.006791 0.016947 8.79419 10.88505 6.95992 0.010506 -0.010338 -0.023340 10.25134 9.68389 2.73888 0.003451 -0.000123 0.006422 1.38034 9.91332 11.92243 0.005456 0.007296 0.003708 1.04257 5.26772 0.46836 -0.006912 -0.007458 0.000782 5.23824 10.36353 2.41977 -0.002689 -0.003155 -0.004520 5.39719 11.62381 4.55561 -0.003082 -0.019228 -0.014751 2.22870 9.20925 6.20019 0.009155 0.003711 -0.007831 2.08205 7.93715 4.06672 0.005442 0.017378 0.012375 6.51556 11.56510 6.71665 0.003570 0.001108 -0.000591 7.53821 0.08648 7.72506 0.001936 -0.009149 0.004013 3.62813 1.72748 8.50670 0.003370 -0.000771 0.002981 2.59961 13.15132 7.50237 0.010520 0.012450 0.004857 5.39822 6.19278 9.70563 0.002948 0.022186 0.002426 8.96322 3.30059 11.87731 -0.000822 -0.019948 -0.001239 10.28877 7.69418 0.80142 -0.008508 -0.011792 0.003352 12.02982 9.43154 0.87329 0.000460 -0.006100 0.004918 10.17441 11.48481 11.06860 0.012411 0.009593 -0.007101 8.43698 9.73998 10.96257 0.011513 0.002983 -0.005085 1.25095 11.84512 0.10223 0.002884 -0.007210 -0.010635 1.81470 12.53525 2.42321 -0.003290 -0.005276 -0.021679 11.08149 13.06905 3.28105 0.001931 0.003662 0.008602 10.52031 12.27931 1.00760 0.000070 0.005687 0.014296 1.49666 1.83596 7.60853 0.005570 -0.006995 -0.028991 10.94244 12.22333 7.73780 0.001597 0.013804 0.022352 9.84094 1.11635 11.96686 -0.002516 -0.000599 0.009080 9.16233 1.89272 0.73843 -0.003760 0.004825 0.015937 13.28726 2.68058 1.67355 -0.002415 -0.005542 -0.011442 0.52108 1.85550 12.88308 0.006683 -0.010277 -0.023240 8.97724 4.06572 1.20514 0.011992 -0.006229 -0.005823 7.06411 5.24384 2.24983 -0.000780 0.000147 0.003964 8.51033 4.14180 6.14858 -0.017949 0.011433 0.010847 10.40799 2.90420 5.09413 0.002392 0.001164 -0.002042 7.28581 9.10218 7.23686 0.001519 -0.012568 -0.012577 3.16363 6.15488 7.17714 -0.008654 0.016571 0.013182 1.15000 10.14456 9.29210 -0.005304 -0.005978 -0.002402 13.45756 12.13729 9.97098 -0.013113 0.008867 -0.003384 3.61798 0.32710 11.54752 -0.005226 0.009890 -0.000301 4.78455 11.68003 11.04357 -0.003361 -0.005894 0.000956 13.25470 3.36627 11.25081 -0.004219 -0.013185 -0.008369 11.53336 3.42499 9.45376 -0.003601 -0.005220 0.011894 1.19923 5.01091 6.92428 0.007533 0.000497 -0.008410 2.93480 4.40588 8.58330 0.006984 0.004544 -0.017016 11.83877 7.28652 3.74415 -0.002199 -0.005877 0.002706 9.75557 8.42708 8.24485 0.002469 0.002910 -0.018092 7.80832 10.64502 2.46850 -0.001834 -0.012858 -0.000664 6.38031 12.53873 1.74911 0.002841 -0.008126 -0.006409 7.86636 1.43174 5.02273 -0.003577 0.017534 0.000847 9.30507 13.00110 5.74952 -0.007521 0.008155 0.000641 4.00978 2.70592 3.05064 0.001041 0.003297 0.003996 2.83469 3.45000 0.97118 0.013918 -0.000418 0.019565 5.91488 1.53917 12.06239 0.005446 -0.006634 -0.000227 7.07343 0.86361 0.63723 0.003461 -0.004394 -0.013277 11.30780 6.63287 10.37432 0.007570 -0.005318 0.006446 3.79331 2.87429 12.21109 0.000250 -0.007811 0.008429 ----------------------------------------------------------------------------------- total drift: -0.026641 -0.041112 0.030209 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.5169890360 eV energy without entropy= -1428.5657870746 energy(sigma->0) = -1428.53325505 d Force = 0.1111323E-02[ 0.626E-03, 0.160E-02] d Energy = 0.1113736E-02-0.241E-05 d Force =-0.7940321E+00[-0.796E+00,-0.793E+00] d Ewald =-0.7940317E+00-0.468E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001114 1 .order -0.001111 -0.001596 -0.000626 (g-gl).g = 0.573E-02 g.g = 0.556E-02 gl.gl = 0.240E-01 g(Force) = 0.556E-02 g(Stress)= 0.000E+00 ortho =-0.695E-04 gamma = 0.23864 trial = 0.28803 opt step = 0.47397 (harmonic = 0.47397) maximal distance =0.00120757 next E = -1428.517189 (d E = -0.00131) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.1556793E-03 (-0.3141388E-02) number of electron 692.0000040 magnetization augmentation part 29.5094032 magnetization free energy = -0.142851714708E+04 energy without entropy= -0.142856592194E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 2) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) :-0.5919902E-04 (-0.7923194E-04) number of electron 692.0000040 magnetization augmentation part 29.5094230 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9818 0.9818 free energy = -0.142851720627E+04 energy without entropy= -0.142856593011E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 3) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) : 0.4762449E-05 (-0.3028730E-05) number of electron 692.0000040 magnetization augmentation part 29.5094230 magnetization free energy = -0.142851720151E+04 energy without entropy= -0.142856593255E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1314 2 -55.2185 3 -55.2377 4 -57.1527 5 -55.0766 6 -55.2847 7 -55.3013 8 -55.1837 9 -57.2235 10 -57.2413 11 -55.3416 12 -54.4228 13 -54.3020 14 -55.8525 15 -54.3584 16 -54.4725 17 -55.6674 18 -54.2471 19 -54.3461 20 -55.3960 21 -54.4009 22 -54.2379 23 -57.4072 24 -55.5190 25 -55.5149 26 -57.4532 27 -55.4182 28 -55.5245 29 -55.4890 30 -55.3389 31 -57.3829 32 -57.4307 33 -55.3052 34 -54.1058 35 -54.0540 36 -55.4151 37 -53.8637 38 -54.1264 39 -55.5628 40 -54.1303 41 -54.2951 42 -55.2436 43 -54.2579 44 -54.1156 45 -57.2948 46 -55.3184 47 -55.4000 48 -57.2876 49 -55.2684 50 -55.4704 51 -55.2414 52 -55.1867 53 -56.9313 54 -57.4812 55 -55.3625 56 -54.1935 57 -54.2828 58 -55.6901 59 -54.1669 60 -54.2627 61 -55.9665 62 -54.3690 63 -54.5440 64 -55.3861 65 -54.6535 66 -54.4963 67 -57.2032 68 -55.3748 69 -55.3768 70 -57.2663 71 -55.2192 72 -55.3210 73 -55.3665 74 -55.2982 75 -57.3075 76 -57.1606 77 -55.2912 78 -54.1519 79 -54.2064 80 -55.7368 81 -54.1221 82 -54.1728 83 -56.4329 84 -55.0107 85 -55.0142 86 -56.0282 87 -55.1700 88 -54.6057 89 -57.8571 90 -55.5876 91 -55.5942 92 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-37.7103 170 -37.4013 171 -37.4256 172 -37.6107 173 -37.7100 174 -38.0246 175 -37.8589 176 -38.1631 177 -38.2506 178 -37.2556 179 -37.6661 180 -37.3579 181 -37.1868 182 -37.8536 183 -38.1023 184 -38.1680 185 -37.7251 186 -38.3120 187 -38.3435 188 -37.6860 189 -37.7292 190 -37.5849 191 -37.7985 192 -36.8652 193 -37.0253 194 -37.3229 195 -37.5605 196 -39.8379 197 -36.8081 E-fermi : -0.3756 XC(G=0): -7.3708 alpha+bet : -6.2189 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9604 2.00000 2 -22.6614 2.00000 3 -22.6389 2.00000 4 -22.6316 2.00000 5 -22.6079 2.00000 6 -22.5542 2.00000 7 -22.5212 2.00000 8 -22.5136 2.00000 9 -22.4470 2.00000 10 -22.4236 2.00000 11 -22.3849 2.00000 12 -22.3705 2.00000 13 -22.3364 2.00000 14 -22.2555 2.00000 15 -22.2035 2.00000 16 -22.0810 2.00000 17 -22.0620 2.00000 18 -21.9639 2.00000 19 -21.9122 2.00000 20 -21.8701 2.00000 21 -21.8661 2.00000 22 -21.8444 2.00000 23 -21.7802 2.00000 24 -21.7189 2.00000 25 -21.4808 2.00000 26 -20.2426 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-6.9415 2.00000 176 -6.9137 2.00000 177 -6.8897 2.00000 178 -6.8650 2.00000 179 -6.8328 2.00000 180 -6.8003 2.00000 181 -6.7890 2.00000 182 -6.7736 2.00000 183 -6.7240 2.00000 184 -6.7162 2.00000 185 -6.6656 2.00000 186 -6.6625 2.00000 187 -6.6401 2.00000 188 -6.6151 2.00000 189 -6.5665 2.00000 190 -6.5490 2.00000 191 -6.4990 2.00000 192 -6.4569 2.00000 193 -6.4371 2.00000 194 -6.4174 2.00000 195 -6.3761 2.00000 196 -6.3600 2.00000 197 -6.3541 2.00000 198 -6.3336 2.00000 199 -6.3134 2.00000 200 -6.2694 2.00000 201 -6.2488 2.00000 202 -6.2080 2.00000 203 -6.1736 2.00000 204 -6.1578 2.00000 205 -6.1241 2.00000 206 -6.1021 2.00000 207 -6.0821 2.00000 208 -6.0743 2.00000 209 -6.0272 2.00000 210 -6.0101 2.00000 211 -5.9827 2.00000 212 -5.9720 2.00000 213 -5.9269 2.00000 214 -5.9210 2.00000 215 -5.8925 2.00000 216 -5.8809 2.00000 217 -5.8671 2.00000 218 -5.8439 2.00000 219 -5.8262 2.00000 220 -5.8035 2.00000 221 -5.7761 2.00000 222 -5.7454 2.00000 223 -5.7337 2.00000 224 -5.6885 2.00000 225 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----------------------------------------------------------------------------------- total drift: -0.031356 -0.045307 0.033983 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.5172015119 eV energy without entropy= -1428.5659325484 energy(sigma->0) = -1428.53344519 d Force = 0.2112603E-03[ 0.182E-04, 0.404E-03] d Energy = 0.2124759E-03-0.122E-05 d Force =-0.5142030E+00[-0.515E+00,-0.514E+00] d Ewald =-0.5142030E+00-0.834E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.6938087E-03 (-0.8519637E-02) number of electron 692.0000039 magnetization augmentation part 29.5094101 magnetization free energy = -0.142851790008E+04 energy without entropy= -0.142856666344E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 2) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.1685230E-03 (-0.2171387E-03) number of electron 692.0000039 magnetization augmentation part 29.5092148 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8754 0.8754 free energy = -0.142851806861E+04 energy without entropy= -0.142856692092E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 3) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) : 0.1564086E-04 (-0.7030242E-05) number of electron 692.0000039 magnetization augmentation part 29.5093131 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3449 0.9441 1.7457 free energy = -0.142851805297E+04 energy without entropy= -0.142856685697E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 4) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.3155154E-05 (-0.4148879E-05) number of electron 692.0000039 magnetization augmentation part 29.5093131 magnetization free energy = -0.142851804981E+04 energy without entropy= -0.142856690443E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1313 2 -55.2170 3 -55.2365 4 -57.1515 5 -55.0756 6 -55.2837 7 -55.3003 8 -55.1822 9 -57.2226 10 -57.2421 11 -55.3410 12 -54.4223 13 -54.3013 14 -55.8527 15 -54.3575 16 -54.4713 17 -55.6674 18 -54.2464 19 -54.3455 20 -55.3948 21 -54.3997 22 -54.2369 23 -57.4086 24 -55.5185 25 -55.5151 26 -57.4531 27 -55.4176 28 -55.5233 29 -55.4888 30 -55.3385 31 -57.3831 32 -57.4319 33 -55.3044 34 -54.1058 35 -54.0540 36 -55.4148 37 -53.8638 38 -54.1261 39 -55.5633 40 -54.1298 41 -54.2949 42 -55.2435 43 -54.2579 44 -54.1150 45 -57.2943 46 -55.3191 47 -55.4003 48 -57.2874 49 -55.2690 50 -55.4714 51 -55.2413 52 -55.1869 53 -56.9319 54 -57.4817 55 -55.3611 56 -54.1928 57 -54.2824 58 -55.6877 59 -54.1661 60 -54.2622 61 -55.9644 62 -54.3687 63 -54.5439 64 -55.3861 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ion, spin component: 1 10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011 13.487 17.933 -0.001 -0.003 -0.005 0.006 0.009 0.015 -0.001 -0.001 -4.304 0.005 -0.003 8.421 -0.008 0.004 -0.002 -0.003 0.005 -4.290 0.002 -0.008 8.399 -0.004 -0.003 -0.005 -0.003 0.002 -4.289 0.004 -0.004 8.396 0.004 0.006 8.421 -0.008 0.004 -18.611 0.013 -0.004 0.007 0.009 -0.008 8.399 -0.004 0.013 -18.579 0.011 0.011 0.015 0.004 -0.004 8.396 -0.004 0.011 -18.570 total augmentation occupancy for first ion, spin component: 1 9.117 -4.353 -0.451 -0.031 -0.317 -0.105 -0.003 -0.070 -4.353 2.230 0.285 0.052 0.242 0.067 0.003 0.046 -0.451 0.285 1.885 -0.200 0.247 0.204 -0.039 0.035 -0.031 0.052 -0.200 1.397 0.207 -0.039 0.119 0.027 -0.317 0.242 0.247 0.207 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 0.046 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 900.29908 900.29908 900.29908 Ewald -3799.67112 67.96821 -2991.90370 -192.59945 2259.70198 1107.07568 Hartree 6005.10166 9643.92224 6507.57507 -315.54867 1151.39070 190.03184 E(xc) -2772.58969 -2774.50239 -2772.25703 0.99696 5.80401 4.94589 Local -10839.97261-18438.88726-12208.74222 534.96498 -3339.47135 -1216.34904 n-local -1260.13653 -1258.74394 -1258.04024 -7.97918 -0.07127 -4.92744 augment 137.05056 139.34932 140.81796 -0.38357 2.27752 0.22899 Kinetic 11610.00655 11704.82209 11663.70567 -18.39434 -80.89617 -78.45369 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.9121063 -15.7726421 -18.5453971 1.0567207 -1.2645890 2.5522459 in kB -13.0513734 -10.3381650 -12.1555650 0.6926267 -0.8288738 1.6728674 external PRESSURE = -11.8483678 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2444.40 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.033676850 0.074235440 0.000000000 -0.000185589 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.033676850 0.000000000 13.470739210 -0.000185589 0.000000000 0.074235440 length of vectors 13.470781306 13.470739210 13.470781306 0.074235672 0.074234976 0.074235672 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.490E+02 -.134E+02 -.767E+02 0.525E+02 0.146E+02 0.790E+02 -.355E+01 -.114E+01 -.227E+01 -.273E-03 -.167E-02 0.113E-02 -.555E+02 0.705E+02 -.962E+02 0.561E+02 -.712E+02 0.968E+02 -.524E+00 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2.25039 -0.010307 0.007743 -0.005819 8.50928 4.14247 6.14900 -0.011873 0.007513 0.002159 10.40775 2.90451 5.09363 0.008485 -0.002783 0.001066 7.28610 9.10166 7.23617 -0.006224 -0.012205 -0.006485 3.16298 6.15558 7.17784 -0.001581 0.014533 0.007849 1.15011 10.14451 9.29216 -0.008402 -0.004691 -0.002003 13.45742 12.13780 9.97093 -0.021426 0.007368 -0.005271 3.61753 0.32734 11.54734 -0.006557 0.010440 -0.000485 4.78400 11.67964 11.04342 -0.001742 -0.002040 0.003793 13.25433 3.36569 11.25044 -0.005720 -0.007900 -0.001271 11.53352 3.42461 9.45452 -0.010561 -0.001593 0.006629 1.19991 5.01103 6.92368 -0.000827 -0.001066 -0.004485 2.93533 4.40619 8.58228 -0.012471 -0.000645 -0.011674 11.83887 7.28609 3.74377 -0.008054 -0.001120 0.014195 9.75546 8.42736 8.24454 -0.002038 0.001876 -0.003699 7.80832 10.64459 2.46867 -0.002546 -0.002524 0.003386 6.38094 12.53840 1.74946 0.000461 -0.005240 -0.008501 7.86613 1.43231 5.02252 -0.001760 0.015509 0.001856 9.30436 13.00138 5.74901 -0.003019 0.008275 0.007374 4.00951 2.70629 3.05111 0.004682 0.000838 0.001274 2.83522 3.45008 0.97232 0.010133 0.001342 0.015969 5.91541 1.53870 12.06209 -0.004098 -0.000961 0.017460 7.07360 0.86343 0.63629 -0.002220 -0.001774 -0.006383 11.30864 6.63267 10.37503 0.007157 -0.002538 0.003888 3.79359 2.87372 12.21173 -0.004777 -0.004030 0.002609 ----------------------------------------------------------------------------------- total drift: -0.027686 -0.042732 0.035331 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.5180498101 eV energy without entropy= -1428.5669044252 energy(sigma->0) = -1428.53433468 d Force = 0.8364897E-03[ 0.412E-03, 0.126E-02] d Energy = 0.8482981E-03-0.118E-04 d Force =-0.4314704E+00[-0.433E+00,-0.430E+00] d Ewald =-0.4314703E+00-0.679E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000848 1 .order -0.000836 -0.001261 -0.000412 (g-gl).g = 0.367E-02 g.g = 0.381E-02 gl.gl = 0.556E-02 g(Force) = 0.381E-02 g(Stress)= 0.000E+00 ortho = 0.980E-04 gamma = 0.65941 trial = 0.32522 opt step = 0.48316 (harmonic = 0.48316) maximal distance =0.00115882 next E = -1428.518138 (d E = -0.00094) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.6779494E-04 (-0.2015006E-02) number of electron 692.0000039 magnetization augmentation part 29.5092933 magnetization free energy = -0.142851812076E+04 energy without entropy= -0.142856697806E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 2) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) :-0.4118147E-04 (-0.5269014E-04) number of electron 692.0000039 magnetization augmentation part 29.5091996 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8669 0.8669 free energy = -0.142851816194E+04 energy without entropy= -0.142856708449E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 3) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) : 0.3954185E-05 (-0.1526897E-05) number of electron 692.0000039 magnetization augmentation part 29.5091996 magnetization free energy = -0.142851815799E+04 energy without entropy= -0.142856705750E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1317 2 -55.2172 3 -55.2367 4 -57.1510 5 -55.0759 6 -55.2837 7 -55.3004 8 -55.1825 9 -57.2221 10 -57.2420 11 -55.3408 12 -54.4226 13 -54.3010 14 -55.8526 15 -54.3577 16 -54.4712 17 -55.6671 18 -54.2460 19 -54.3450 20 -55.3939 21 -54.3993 22 -54.2364 23 -57.4095 24 -55.5183 25 -55.5148 26 -57.4524 27 -55.4173 28 -55.5230 29 -55.4884 30 -55.3382 31 -57.3829 32 -57.4332 33 -55.3046 34 -54.1057 35 -54.0539 36 -55.4158 37 -53.8644 38 -54.1261 39 -55.5644 40 -54.1305 41 -54.2948 42 -55.2439 43 -54.2580 44 -54.1147 45 -57.2941 46 -55.3195 47 -55.4004 48 -57.2875 49 -55.2690 50 -55.4716 51 -55.2413 52 -55.1872 53 -56.9324 54 -57.4817 55 -55.3613 56 -54.1931 57 -54.2830 58 -55.6872 59 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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 900.29908 900.29908 900.29908 Ewald -3800.07268 68.30367 -2991.62711 -192.82922 2259.01665 1107.35434 Hartree 6004.99021 9644.05000 6507.80394 -315.64889 1151.04686 190.17084 E(xc) -2772.59301 -2774.50331 -2772.25867 0.99604 5.80270 4.94456 Local -10839.52338-18439.30020-12209.25284 535.27803 -3338.48758 -1216.75800 n-local -1260.13149 -1258.73970 -1258.03922 -7.97850 -0.07125 -4.93561 augment 137.04886 139.34588 140.81778 -0.38257 2.27831 0.22870 Kinetic 11610.04776 11704.76917 11663.76115 -18.33230 -80.83744 -78.32853 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.9346382 -15.7753982 -18.4958819 1.1025961 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6.05404 0.009635 -0.018262 0.001094 10.11125 9.66586 3.94774 0.011340 -0.009017 -0.040067 8.62577 11.69453 4.16769 -0.007010 0.009855 0.003921 7.83070 11.58262 3.02290 -0.010346 -0.003600 -0.011438 7.03640 12.65402 2.61137 0.003952 -0.012176 -0.005403 7.03827 0.37159 3.35607 0.003872 -0.008889 -0.010485 7.87847 0.49676 4.46800 0.006469 0.002032 0.007821 8.67238 12.90682 4.86810 -0.003965 0.005758 0.006895 5.58671 1.72923 1.95778 0.004269 -0.005547 -0.004470 4.39786 2.45756 2.06257 0.008983 -0.004547 0.009925 3.75545 2.86809 0.89701 0.001023 -0.000703 -0.003800 4.31328 2.54834 13.11143 0.004583 -0.007154 0.011097 5.49786 1.81627 13.03065 -0.004301 -0.004462 -0.017012 6.13671 1.41366 0.71316 0.007549 -0.008228 0.007172 12.09389 6.88403 10.98482 0.000031 -0.024559 0.008634 3.40002 8.49128 1.84169 -0.014204 0.018657 -0.018287 6.20867 2.14833 8.85076 -0.006604 0.005146 -0.000301 8.43174 7.44218 12.38196 0.015464 -0.006545 0.004566 13.39852 13.01826 4.42530 -0.012322 -0.013721 -0.008753 12.30902 1.05122 10.93442 0.018944 0.006522 -0.012489 6.73292 5.63222 4.91305 -0.004369 -0.007224 -0.009115 3.78963 9.66563 9.49356 -0.014846 0.001916 0.011373 12.06764 5.03785 7.36769 0.002952 0.010954 -0.026610 9.32097 10.57723 4.69051 0.003764 -0.001215 -0.003937 3.80108 11.09591 6.72886 -0.003046 -0.002722 -0.006264 12.20618 4.86899 12.14472 0.004707 -0.008052 0.010964 12.55983 8.98545 10.10705 0.018088 -0.003026 0.013850 3.10250 6.24179 2.44581 -0.014911 0.001877 -0.008016 3.32374 10.49191 0.61179 -0.005087 -0.004459 -0.010011 12.28896 11.47617 12.67116 0.012016 0.010329 -0.011815 7.78736 1.04739 10.19949 0.016063 -0.039045 0.015090 4.82248 3.82597 7.99366 0.004029 0.011105 0.003696 9.78732 5.74348 13.30030 -0.005435 -0.008131 -0.002368 6.51731 8.42041 11.41843 -0.022212 0.046062 -0.014782 10.94120 2.76866 2.64146 -0.005387 -0.000854 -0.012367 11.95956 11.28615 5.08225 0.008606 0.023674 0.005838 1.51773 1.27337 4.57567 0.001146 -0.009300 -0.020769 10.37249 13.31548 10.34327 -0.019916 -0.002797 0.008792 2.27840 3.71759 11.02745 -0.024288 -0.011624 -0.042087 1.25893 1.01285 10.83914 -0.006865 0.021829 -0.010158 4.72285 4.43103 5.13101 0.008044 0.023152 0.010865 8.19830 7.44162 4.89039 0.021526 0.002140 -0.017486 2.04686 8.10137 9.16207 -0.017336 0.001371 0.012706 5.96064 10.59543 9.40138 -0.018476 -0.017164 -0.008888 6.20900 1.44231 3.16079 0.001040 0.010587 0.005069 10.54400 5.66694 9.03907 0.006440 0.004836 0.005051 13.07289 4.90330 5.24105 -0.031992 0.017633 0.040385 8.79438 10.88493 6.95939 -0.001324 0.004142 -0.001917 10.25186 9.68355 2.73908 -0.005155 0.000294 0.063713 1.38072 9.91347 11.92285 0.002372 0.013393 -0.002955 1.04215 5.26765 0.46818 -0.005052 -0.020580 0.010762 5.23859 10.36358 2.41891 -0.010391 -0.006146 0.004218 5.39729 11.62284 4.55459 -0.005024 -0.018617 -0.010555 2.22866 9.20932 6.20049 0.007371 0.002001 -0.008429 2.08208 7.93805 4.06771 -0.006623 0.002542 0.004265 6.51605 11.56493 6.71652 -0.006118 0.010661 0.002929 7.53838 0.08580 7.72526 -0.006771 -0.006971 0.004226 3.62806 1.72763 8.50698 0.000468 0.002611 0.004821 2.60020 13.15222 7.50274 -0.001823 0.008991 0.003311 5.39900 6.19382 9.70621 -0.001312 0.016640 -0.004643 8.96251 3.29978 11.87681 0.006023 -0.016105 0.006586 10.28804 7.69369 0.80128 -0.004656 -0.001916 -0.001554 12.02920 9.43129 0.87289 -0.000782 -0.003322 0.002413 10.17541 11.48513 11.06852 0.007411 0.008648 -0.008830 8.43821 9.74002 10.96277 0.002543 0.004010 -0.012864 1.25158 11.84459 0.10128 0.000644 -0.005746 -0.005542 1.81435 12.53486 2.42161 0.003643 -0.003580 -0.013471 11.08117 13.06945 3.28202 0.015255 -0.002685 -0.010672 10.52059 12.27982 1.00887 -0.001946 0.000818 0.004039 1.49723 1.83565 7.60657 -0.001859 -0.011046 -0.018353 10.94231 12.22409 7.73938 0.001919 0.006651 0.010283 9.84121 1.11650 11.96780 -0.015988 -0.009784 -0.010022 9.16189 1.89311 0.73971 -0.004533 0.001135 0.008780 13.28676 2.68010 1.67259 0.005245 -0.000736 0.000549 0.52160 1.85478 12.88140 0.000736 -0.008673 -0.015124 8.97822 4.06514 1.20500 0.008393 -0.001965 -0.019771 7.06437 5.24359 2.25052 -0.013001 0.009749 -0.007969 8.50895 4.14268 6.14916 -0.010148 0.006312 -0.002365 10.40772 2.90458 5.09351 0.008400 -0.002663 0.000508 7.28618 9.10148 7.23596 -0.008350 -0.012041 -0.004759 3.16280 6.15583 7.17806 0.000154 0.013531 0.006139 1.15011 10.14447 9.29216 -0.008888 -0.003655 -0.001406 13.45731 12.13796 9.97090 -0.020859 0.006823 -0.005373 3.61739 0.32745 11.54729 -0.007418 0.010031 -0.000959 4.78386 11.67952 11.04340 -0.002497 -0.000929 0.004264 13.25421 3.36550 11.25034 -0.005450 -0.006701 -0.002291 11.53349 3.42449 9.45476 -0.004869 0.000391 0.004021 1.20009 5.01104 6.92353 -0.002400 0.000360 -0.007137 2.93544 4.40628 8.58196 -0.014715 -0.001680 -0.010215 11.83888 7.28597 3.74370 -0.009683 0.000198 0.017325 9.75544 8.42744 8.24441 -0.004185 0.001871 0.002539 7.80831 10.64444 2.46871 -0.002534 0.001551 0.005487 6.38110 12.53829 1.74951 0.000801 -0.003989 -0.007361 7.86606 1.43254 5.02248 -0.001297 0.012975 0.000923 9.30416 13.00148 5.74890 -0.002378 0.007828 0.008239 4.00945 2.70639 3.05122 0.004486 0.000896 0.002618 2.83541 3.45010 0.97269 0.008461 0.002134 0.014681 5.91555 1.53856 12.06204 -0.006924 0.000686 0.022684 7.07365 0.86337 0.63602 -0.004189 -0.000732 -0.004894 11.30888 6.63260 10.37523 0.008060 -0.001734 0.004279 3.79365 2.87355 12.21190 -0.005442 -0.003411 0.001924 ----------------------------------------------------------------------------------- total drift: -0.021324 -0.041443 0.034196 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.5181579874 eV energy without entropy= -1428.5670574955 energy(sigma->0) = -1428.53445782 d Force = 0.1084242E-03[ 0.167E-04, 0.200E-03] d Energy = 0.1081774E-03 0.247E-06 d Force =-0.2104696E+00[-0.211E+00,-0.210E+00] d Ewald =-0.2104699E+00 0.377E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.4782458E-03 (-0.1019271E-01) number of electron 692.0000038 magnetization augmentation part 29.5097973 magnetization free energy = -0.142851864019E+04 energy without entropy= -0.142856756113E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 2) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) :-0.2072073E-03 (-0.2652319E-03) number of electron 692.0000038 magnetization augmentation part 29.5097311 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9347 0.9347 free energy = -0.142851884739E+04 energy without entropy= -0.142856780827E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 3) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) : 0.1383295E-04 (-0.8444920E-05) number of electron 692.0000038 magnetization augmentation part 29.5098715 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3835 1.0028 1.7641 free energy = -0.142851883356E+04 energy without entropy= -0.142856780848E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 4) --------------------------------------- eigenvalue-minimisations : 880 total energy-change (2. order) : 0.1038643E-06 (-0.3888645E-05) number of electron 692.0000038 magnetization augmentation part 29.5098715 magnetization free energy = -0.142851883346E+04 energy without entropy= -0.142856783334E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1300 2 -55.2163 3 -55.2357 4 -57.1511 5 -55.0754 6 -55.2827 7 -55.2993 8 -55.1822 9 -57.2223 10 -57.2413 11 -55.3404 12 -54.4221 13 -54.2999 14 -55.8520 15 -54.3567 16 -54.4705 17 -55.6664 18 -54.2451 19 -54.3442 20 -55.3931 21 -54.3984 22 -54.2356 23 -57.4104 24 -55.5198 25 -55.5160 26 -57.4533 27 -55.4183 28 -55.5245 29 -55.4893 30 -55.3393 31 -57.3842 32 -57.4343 33 -55.3052 34 -54.1069 35 -54.0549 36 -55.4160 37 -53.8652 38 -54.1266 39 -55.5637 40 -54.1297 41 -54.2938 42 -55.2430 43 -54.2575 44 -54.1141 45 -57.2926 46 -55.3188 47 -55.4003 48 -57.2875 49 -55.2688 50 -55.4713 51 -55.2415 52 -55.1865 53 -56.9330 54 -57.4811 55 -55.3614 56 -54.1933 57 -54.2833 58 -55.6875 59 -54.1657 60 -54.2631 61 -55.9641 62 -54.3697 63 -54.5441 64 -55.3864 65 -54.6548 66 -54.4964 67 -57.2018 68 -55.3762 69 -55.3784 70 -57.2677 71 -55.2205 72 -55.3235 73 -55.3682 74 -55.2988 75 -57.3086 76 -57.1589 77 -55.2892 78 -54.1506 79 -54.2059 80 -55.7348 81 -54.1205 82 -54.1713 83 -56.4329 84 -55.0131 85 -55.0156 86 -56.0305 87 -55.1702 88 -54.6066 89 -57.8552 90 -55.5868 91 -55.5941 92 -57.7056 93 -55.4012 94 -55.4284 95 -55.4094 96 -55.3886 97 -57.3373 98 -57.2797 99 -55.4369 100 -54.5310 101 -54.4168 102 -55.8500 103 -54.3018 104 -54.5076 105 -55.4498 106 -53.7767 107 -53.8379 108 -53.6438 109 -53.9681 110 -54.0330 111 -70.2555 112 -70.5959 113 -70.8936 114 -70.8541 115 -70.6737 116 -70.5555 117 -70.5808 118 -70.6790 119 -71.1716 120 -70.7842 121 -77.2427 122 -75.8233 123 -75.7939 124 -75.9225 125 -75.9772 126 -76.8455 127 -76.0799 128 -76.1743 129 -76.1257 130 -76.1352 131 -77.2957 132 -76.0758 133 -75.9230 134 -75.5172 135 -75.7372 136 -77.1768 137 -75.8358 138 -76.0051 139 -75.9975 140 -75.8697 141 -77.1110 142 -76.6741 143 -76.4290 144 -76.0517 145 -75.9717 146 -37.9371 147 -38.0888 148 -37.6034 149 -37.6109 150 -37.7362 151 -37.7474 152 -37.4646 153 -37.4893 154 -37.7331 155 -37.6353 156 -38.3918 157 -38.2016 158 -37.2626 159 -37.3897 160 -36.9409 161 -37.2626 162 -37.3198 163 -37.4051 164 -37.5607 165 -37.4235 166 -38.2692 167 -38.1028 168 -37.2429 169 -37.7096 170 -37.3992 171 -37.4228 172 -37.6086 173 -37.7108 174 -38.0212 175 -37.8545 176 -38.1648 177 -38.2526 178 -37.2521 179 -37.6631 180 -37.3558 181 -37.1836 182 -37.8523 183 -38.0942 184 -38.1713 185 -37.7257 186 -38.3095 187 -38.3491 188 -37.6849 189 -37.7276 190 -37.5836 191 -37.7991 192 -36.8686 193 -37.0270 194 -37.3217 195 -37.5596 196 -39.8363 197 -36.8057 E-fermi : -0.3767 XC(G=0): -7.3707 alpha+bet : -6.2189 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9644 2.00000 2 -22.6585 2.00000 3 -22.6308 2.00000 4 -22.6276 2.00000 5 -22.6063 2.00000 6 -22.5547 2.00000 7 -22.5286 2.00000 8 -22.5160 2.00000 9 -22.4428 2.00000 10 -22.4234 2.00000 11 -22.3851 2.00000 12 -22.3708 2.00000 13 -22.3355 2.00000 14 -22.2625 2.00000 15 -22.2038 2.00000 16 -22.0846 2.00000 17 -22.0659 2.00000 18 -21.9625 2.00000 19 -21.9104 2.00000 20 -21.8699 2.00000 21 -21.8653 2.00000 22 -21.8431 2.00000 23 -21.7817 2.00000 24 -21.7185 2.00000 25 -21.4681 2.00000 26 -20.2515 2.00000 27 -19.9271 2.00000 28 -19.8632 2.00000 29 -19.8528 2.00000 30 -19.7600 2.00000 31 -19.7217 2.00000 32 -19.6984 2.00000 33 -19.6898 2.00000 34 -19.6415 2.00000 35 -19.3599 2.00000 36 -18.1386 2.00000 37 -18.0803 2.00000 38 -17.9563 2.00000 39 -17.9229 2.00000 40 -17.7231 2.00000 41 -17.2606 2.00000 42 -17.1181 2.00000 43 -17.0939 2.00000 44 -16.9558 2.00000 45 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11.41811 0.005578 0.005608 -0.005441 10.94145 2.76852 2.64163 -0.006664 0.000556 -0.011876 11.95962 11.28660 5.08252 -0.007377 -0.002872 -0.002504 1.51784 1.27298 4.57475 -0.000372 -0.008173 -0.013211 10.37219 13.31582 10.34396 0.008499 0.005843 -0.001798 2.27826 3.71717 11.02680 -0.004023 -0.008759 -0.013060 1.25911 1.01332 10.83881 -0.009688 0.015449 -0.010263 4.72286 4.43144 5.13120 -0.010908 -0.002573 0.003566 8.19864 7.44122 4.88984 -0.007854 -0.009442 -0.002308 2.04635 8.10168 9.16264 -0.003416 -0.000382 0.006325 5.96032 10.59526 9.40124 0.004119 0.005176 0.000010 6.20903 1.44258 3.16049 0.012696 -0.001550 0.017520 10.54445 5.66724 9.03883 0.007114 0.005915 0.001096 13.07236 4.90354 5.24171 -0.002349 -0.003549 0.008373 8.79447 10.88491 6.95907 -0.000558 0.002005 0.002767 10.25198 9.68345 2.74002 0.003475 0.000019 -0.004878 1.38091 9.91376 11.92295 0.000505 0.007645 -0.002573 1.04189 5.26724 0.46830 -0.001863 -0.012094 0.009614 5.23852 10.36348 2.41867 -0.007432 -0.004180 0.000155 5.39722 11.62213 4.55401 0.003186 -0.007061 -0.006138 2.22882 9.20939 6.20041 0.000207 0.000692 0.001810 2.08203 7.93848 4.06816 -0.012284 -0.003632 0.001589 6.51612 11.56506 6.71652 -0.003280 0.006920 0.001301 7.53832 0.08542 7.72541 -0.002666 -0.004887 0.005308 3.62807 1.72771 8.50716 -0.000542 0.004557 0.005895 2.60042 13.15271 7.50294 -0.005510 0.006286 0.002317 5.39925 6.19452 9.70633 0.000240 0.009756 -0.006092 8.96238 3.29916 11.87675 0.001723 -0.007409 0.006023 10.28769 7.69344 0.80122 -0.003016 0.002180 -0.003898 12.02900 9.43112 0.87282 -0.000372 -0.002467 0.002272 10.17591 11.48542 11.06831 0.006219 0.005057 -0.006428 8.43871 9.74011 10.96261 0.001456 0.003668 -0.013092 1.25181 11.84429 0.10083 0.000196 -0.004436 -0.002694 1.81428 12.53465 2.42077 0.005138 -0.002258 -0.007660 11.08132 13.06955 3.28220 0.011505 -0.001265 -0.008511 10.52065 12.28002 1.00941 -0.000624 -0.000617 0.001307 1.49741 1.83535 7.60551 -0.002675 -0.010384 -0.011685 10.94231 12.22451 7.74016 -0.002807 -0.001846 0.003242 9.84102 1.11639 11.96799 -0.008856 -0.006560 -0.004539 9.16165 1.89327 0.74034 0.001130 -0.000097 0.004233 13.28668 2.67991 1.67223 0.002286 -0.001413 -0.000739 0.52183 1.85436 12.88050 -0.008216 -0.006718 -0.007579 8.97873 4.06488 1.20459 0.003914 -0.000468 -0.006657 7.06425 5.24367 2.25064 -0.007939 0.006117 -0.004775 8.50825 4.14312 6.14937 -0.006306 0.003694 -0.008396 10.40779 2.90465 5.09331 0.002342 0.001249 -0.001738 7.28617 9.10101 7.23553 -0.006459 -0.005841 -0.000199 3.16249 6.15643 7.17852 -0.002314 0.006157 0.002021 1.14998 10.14436 9.29215 -0.007488 -0.001088 0.000420 13.45681 12.13833 9.97077 -0.010216 0.004292 -0.004402 3.61706 0.32777 11.54720 -0.008060 0.006575 -0.002543 4.78359 11.67931 11.04341 -0.005027 0.000737 0.004717 13.25393 3.36509 11.25014 -0.001363 -0.005938 -0.012344 11.53336 3.42430 9.45521 0.004139 0.002725 0.000969 1.20036 5.01107 6.92317 -0.003733 0.002018 -0.009796 2.93541 4.40640 8.58129 -0.010892 -0.001516 -0.009991 11.83875 7.28576 3.74384 -0.009511 0.001276 0.015814 9.75534 8.42760 8.24421 -0.003365 -0.001026 0.004322 7.80825 10.64421 2.46886 -0.002891 0.003313 0.005567 6.38137 12.53804 1.74948 0.002405 -0.001899 -0.004412 7.86593 1.43310 5.02242 -0.000361 0.005659 -0.002189 9.30379 13.00177 5.74883 -0.001626 0.006186 0.008815 4.00943 2.70657 3.05146 0.004528 0.000819 0.006766 2.83584 3.45016 0.97351 0.004149 0.004308 0.010823 5.91569 1.53834 12.06228 -0.005883 -0.000441 0.014795 7.07367 0.86326 0.63548 -0.002133 -0.002004 -0.001774 11.30939 6.63246 10.37562 0.006160 -0.004618 0.003393 3.79367 2.87323 12.21222 -0.003054 -0.004301 0.006926 ----------------------------------------------------------------------------------- total drift: -0.023077 -0.043331 0.028222 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.5188334579 eV energy without entropy= -1428.5678333405 energy(sigma->0) = -1428.53516675 d Force = 0.6518668E-03[ 0.274E-03, 0.103E-02] d Energy = 0.6754705E-03-0.236E-04 d Force =-0.9244476E+00[-0.926E+00,-0.923E+00] d Ewald =-0.9244470E+00-0.598E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000675 1 .order -0.000652 -0.001030 -0.000274 (g-gl).g = 0.326E-02 g.g = 0.327E-02 gl.gl = 0.381E-02 g(Force) = 0.327E-02 g(Stress)= 0.000E+00 ortho = 0.106E-03 gamma = 0.85512 trial = 0.30638 opt step = 0.41746 (harmonic = 0.41746) maximal distance =0.00129768 next E = -1428.518860 (d E = -0.00070) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.3939290E-04 (-0.1349912E-02) number of electron 692.0000038 magnetization augmentation part 29.5100625 magnetization free energy = -0.142851887295E+04 energy without entropy= -0.142856788400E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 2) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) :-0.2852035E-04 (-0.3579708E-04) number of electron 692.0000038 magnetization augmentation part 29.5100216 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9472 0.9472 free energy = -0.142851890148E+04 energy without entropy= -0.142856794328E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 3) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) : 0.1916982E-05 (-0.9376090E-06) number of electron 692.0000038 magnetization augmentation part 29.5100216 magnetization free energy = -0.142851889956E+04 energy without entropy= -0.142856794527E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1297 2 -55.2164 3 -55.2357 4 -57.1508 5 -55.0753 6 -55.2825 7 -55.2989 8 -55.1824 9 -57.2225 10 -57.2413 11 -55.3404 12 -54.4225 13 -54.2999 14 -55.8521 15 -54.3568 16 -54.4706 17 -55.6661 18 -54.2449 19 -54.3439 20 -55.3928 21 -54.3982 22 -54.2353 23 -57.4099 24 -55.5198 25 -55.5159 26 -57.4535 27 -55.4182 28 -55.5245 29 -55.4891 30 -55.3392 31 -57.3847 32 -57.4337 33 -55.3055 34 -54.1074 35 -54.0554 36 -55.4164 37 -53.8658 38 -54.1269 39 -55.5639 40 -54.1300 41 -54.2937 42 -55.2431 43 -54.2575 44 -54.1139 45 -57.2927 46 -55.3187 47 -55.4002 48 -57.2875 49 -55.2687 50 -55.4710 51 -55.2413 52 -55.1863 53 -56.9325 54 -57.4810 55 -55.3612 56 -54.1932 57 -54.2835 58 -55.6875 59 -54.1653 60 -54.2631 61 -55.9641 62 -54.3697 63 -54.5440 64 -55.3865 65 -54.6550 66 -54.4963 67 -57.2023 68 -55.3763 69 -55.3787 70 -57.2672 71 -55.2206 72 -55.3236 73 -55.3685 74 -55.2990 75 -57.3083 76 -57.1591 77 -55.2885 78 -54.1501 79 -54.2057 80 -55.7342 81 -54.1200 82 -54.1707 83 -56.4330 84 -55.0129 85 -55.0154 86 -56.0299 87 -55.1695 88 -54.6062 89 -57.8548 90 -55.5872 91 -55.5943 92 -57.7064 93 -55.4013 94 -55.4286 95 -55.4098 96 -55.3890 97 -57.3370 98 -57.2806 99 -55.4370 100 -54.5313 101 -54.4171 102 -55.8501 103 -54.3022 104 -54.5077 105 -55.4502 106 -53.7770 107 -53.8378 108 -53.6438 109 -53.9683 110 -54.0332 111 -70.2545 112 -70.5966 113 -70.8925 114 -70.8537 115 -70.6734 116 -70.5561 117 -70.5810 118 -70.6776 119 -71.1733 120 -70.7832 121 -77.2410 122 -75.8224 123 -75.7940 124 -75.9229 125 -75.9771 126 -76.8455 127 -76.0807 128 -76.1753 129 -76.1267 130 -76.1358 131 -77.2969 132 -76.0752 133 -75.9236 134 -75.5167 135 -75.7374 136 -77.1769 137 -75.8362 138 -76.0041 139 -75.9977 140 -75.8701 141 -77.1116 142 -76.6728 143 -76.4289 144 -76.0505 145 -75.9722 146 -37.9366 147 -38.0880 148 -37.6044 149 -37.6119 150 -37.7376 151 -37.7481 152 -37.4650 153 -37.4894 154 -37.7334 155 -37.6353 156 -38.3917 157 -38.2009 158 -37.2627 159 -37.3900 160 -36.9411 161 -37.2626 162 -37.3200 163 -37.4049 164 -37.5615 165 -37.4232 166 -38.2688 167 -38.1035 168 -37.2416 169 -37.7093 170 -37.3982 171 -37.4221 172 -37.6074 173 -37.7100 174 -38.0209 175 -37.8534 176 -38.1654 177 -38.2534 178 -37.2514 179 -37.6621 180 -37.3551 181 -37.1828 182 -37.8507 183 -38.0929 184 -38.1716 185 -37.7261 186 -38.3094 187 -38.3489 188 -37.6854 189 -37.7273 190 -37.5834 191 -37.7989 192 -36.8696 193 -37.0273 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Kinetic 11610.18513 11704.73927 11663.97532 -18.06428 -80.62473 -77.76319 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.9186471 -15.8210766 -18.1904843 1.2435367 -1.1318571 2.8655656 in kB -13.0556605 -10.3699114 -11.9229377 0.8150751 -0.7418748 1.8782326 external PRESSURE = -11.7828365 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2444.40 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.033676850 0.074235440 0.000000000 -0.000185589 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.033676850 0.000000000 13.470739210 -0.000185589 0.000000000 0.074235440 length of vectors 13.470781306 13.470739210 13.470781306 0.074235672 0.074234976 0.074235672 FORCES acting on ions electron-ion (+dipol) 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-.475E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.63309 5.99062 11.90167 -0.003098 -0.011229 0.005211 0.32828 6.68862 12.46806 0.002286 0.003064 0.006768 0.41522 7.96395 11.89125 0.003416 0.003375 0.003540 12.80623 8.08020 10.89244 0.000614 -0.013634 0.007026 1.33867 8.90621 12.32982 0.010114 -0.000294 0.013272 2.15184 8.49010 13.37817 0.006409 0.009449 0.005490 2.04424 7.20629 0.46622 0.000248 -0.006040 0.006781 1.13618 6.25454 0.01648 0.008294 0.001303 0.011330 2.89848 7.17336 1.68222 -0.006518 0.007608 0.000647 3.01555 9.31868 0.74974 -0.011011 0.001564 -0.006139 3.66660 9.06755 3.11617 0.000958 0.008323 -0.003793 4.60222 10.09153 3.25817 -0.020963 -0.015918 -0.001561 4.68855 10.80137 4.45744 0.002357 0.001680 -0.004058 3.83591 10.46759 5.50771 0.002940 0.008052 -0.000224 2.90631 9.42786 5.37455 0.015253 0.015139 -0.008705 2.82263 8.72917 4.18357 0.003780 0.011868 0.001493 4.48401 12.27024 7.02790 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energy TOTEN = -1428.5188995580 eV energy without entropy= -1428.5679452652 energy(sigma->0) = -1428.53524813 d Force = 0.6024705E-04[ 0.211E-04, 0.993E-04] d Energy = 0.6610013E-04-0.585E-05 d Force =-0.3357648E+00[-0.336E+00,-0.336E+00] d Ewald =-0.3357644E+00-0.421E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.3158936E-03 (-0.5500381E-02) number of electron 692.0000037 magnetization augmentation part 29.5098936 magnetization free energy = -0.142851921737E+04 energy without entropy= -0.142856817590E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 2) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) :-0.1069295E-03 (-0.1372628E-03) number of electron 692.0000037 magnetization augmentation part 29.5097138 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8908 0.8908 free energy = -0.142851932430E+04 energy without entropy= -0.142856821613E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 3) --------------------------------------- eigenvalue-minimisations : 880 total energy-change (2. order) : 0.8665469E-05 (-0.4129412E-05) number of electron 692.0000037 magnetization augmentation part 29.5097138 magnetization free energy = -0.142851931563E+04 energy without 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is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 900.29908 900.29908 900.29908 Ewald -3801.16232 68.20317 -2988.99971 -193.75038 2255.14922 1105.72771 Hartree 6004.44828 9644.29160 6509.49569 -315.87172 1148.81672 190.25711 E(xc) -2772.61263 -2774.51833 -2772.27167 0.99070 5.79430 4.93332 Local -10837.88705-18439.47909-12213.48610 536.25163 -3332.59429 -1215.72740 n-local -1260.13812 -1258.73574 -1258.10244 -8.00627 -0.08606 -4.99671 augment 137.04676 139.34097 140.82068 -0.37498 2.28466 0.24455 Kinetic 11610.15302 11704.71182 11664.02890 -17.93530 -80.48618 -77.48232 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.8529614 -15.8865259 -18.2155785 1.3036906 -1.1216328 2.9562742 in kB -13.0126069 -10.4128100 -11.9393856 0.8545029 -0.7351733 1.9376874 external PRESSURE = -11.7882675 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2444.40 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.033676850 0.074235440 0.000000000 -0.000185589 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.033676850 0.000000000 13.470739210 -0.000185589 0.000000000 0.074235440 length of vectors 13.470781306 13.470739210 13.470781306 0.074235672 0.074234976 0.074235672 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.489E+02 -.133E+02 -.768E+02 0.524E+02 0.144E+02 0.790E+02 -.355E+01 -.114E+01 -.227E+01 -.171E-02 0.547E-03 -.281E-02 -.556E+02 0.705E+02 -.963E+02 0.561E+02 -.712E+02 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13.21367 12.80260 3.02702 0.010878 -0.000912 -0.000515 11.87912 12.77741 2.59929 0.004626 -0.000965 -0.006953 11.56022 12.34873 1.32705 -0.005432 0.002253 0.002702 12.57015 12.32008 5.32247 -0.002782 -0.005651 -0.006494 12.62880 13.03253 6.60327 -0.001057 -0.003150 -0.010801 0.21203 0.48157 6.50231 -0.001402 0.001725 0.002998 0.68908 0.53621 5.07646 0.002508 -0.004764 -0.004412 0.63462 1.17120 7.63607 0.000411 0.001940 -0.010821 13.33963 0.96437 8.82039 0.003680 0.002152 0.000758 12.17531 0.20072 8.79746 0.002792 0.004276 -0.000506 11.80666 12.89025 7.70880 0.001702 0.012230 0.015806 11.48200 0.30716 10.09256 0.005354 0.003730 -0.003389 0.07193 1.49212 10.20029 0.005196 0.001457 -0.011521 11.95637 1.47245 12.24837 -0.006217 -0.001952 -0.000298 10.60694 1.48746 12.64609 -0.005550 -0.006204 -0.006392 10.20928 1.93140 0.44434 0.002160 0.001364 0.011867 11.18445 2.39397 1.32931 0.007822 -0.006573 0.000163 12.52890 2.36118 0.95443 0.009975 -0.001648 0.002965 12.93466 1.89154 13.16966 -0.003812 -0.005835 -0.009406 9.79507 3.38474 3.08679 -0.004207 0.004993 0.009690 8.84816 4.02770 2.28236 0.009884 -0.006202 -0.005497 7.78210 4.70895 2.87398 -0.005048 0.000106 -0.008665 7.65438 4.75155 4.25991 -0.003138 -0.000776 -0.004443 8.59747 4.09339 5.06176 -0.007511 0.002152 -0.003067 9.65734 3.40858 4.48236 0.003927 -0.003917 0.005696 5.42279 5.37972 5.42087 -0.006092 -0.004359 -0.007894 5.15048 6.52017 6.36811 -0.005219 -0.007295 -0.011258 6.26115 7.37267 6.35850 -0.002670 -0.000054 -0.000498 7.20266 6.88379 5.33006 -0.007715 -0.001881 -0.001614 6.41143 8.45070 7.22678 -0.004208 -0.007921 -0.010773 5.34265 8.65742 8.08603 -0.000731 0.009111 0.010930 4.18694 7.87508 8.04502 0.000727 0.002082 0.002764 4.05825 6.77302 7.19716 -0.005226 0.010242 0.010032 3.18606 8.50038 8.95406 -0.005918 0.001365 0.008280 5.14684 9.75616 9.06089 -0.005361 0.005158 0.008059 3.08583 10.79022 10.02623 -0.007566 -0.002399 0.002197 1.72337 10.94523 9.75081 -0.009637 -0.000153 -0.003093 1.05442 12.11486 10.09974 -0.005105 0.006741 -0.002061 1.75825 13.19450 10.64040 -0.004637 0.000837 -0.002957 3.08693 12.99726 11.03152 0.002464 -0.000289 -0.000984 3.74383 11.79921 10.75053 -0.000155 -0.000730 0.001623 1.51531 3.64647 10.05611 -0.004657 -0.000231 -0.022632 0.11550 3.06719 10.20555 0.008033 -0.000680 0.005354 12.58982 3.59380 9.25193 0.000475 0.008695 -0.016693 12.98723 4.30907 8.17346 0.004117 -0.005530 0.001677 0.92628 4.53402 7.86410 -0.001578 0.000593 -0.008203 1.88206 4.19133 8.75781 0.003677 -0.004247 0.000368 11.09782 5.87333 7.95948 0.000802 0.005764 0.005569 10.88845 6.99796 7.04198 0.004579 0.004447 0.002225 11.53283 6.71129 5.82959 -0.003962 0.006246 -0.001177 12.32209 5.46727 6.01955 -0.002797 0.010996 -0.006859 11.40552 7.53591 4.71364 0.001607 -0.002650 0.002006 10.64641 8.68251 4.92776 -0.000958 -0.002363 -0.001089 10.12495 9.01633 6.17972 0.004021 -0.000179 -0.008916 10.20468 8.18091 7.28181 -0.006000 0.006757 0.004802 9.34843 10.26517 6.05402 -0.007967 0.006432 0.004848 10.11138 9.66540 3.94843 0.002540 0.001510 -0.009270 8.62531 11.69461 4.16798 -0.001226 0.001138 0.002715 7.83046 11.58234 3.02284 0.001417 -0.001590 0.005380 7.03674 12.65381 2.61129 -0.003324 -0.000878 -0.006507 7.03848 0.37172 3.35579 0.005434 -0.005034 -0.002739 7.87841 0.49738 4.46810 -0.001995 0.002568 -0.000860 8.67176 12.90715 4.86826 0.000970 0.001056 0.006799 5.58680 1.72900 1.95766 0.007344 -0.005523 0.001137 4.39815 2.45736 2.06326 0.006841 -0.003249 0.000578 3.75582 2.86787 0.89768 0.004446 -0.002441 0.001034 4.31352 2.54780 13.11215 -0.005341 -0.001701 -0.000721 5.49789 1.81572 13.03056 -0.007515 -0.002272 0.012774 6.13687 1.41313 0.71319 -0.003172 -0.001393 -0.002275 12.09482 6.88324 10.98558 0.003467 0.004211 -0.002362 3.39908 8.49212 1.84169 -0.004408 0.000488 0.007578 6.20839 2.14850 8.85113 0.004504 -0.005523 0.002523 8.43210 7.44199 12.38181 0.002205 0.009760 -0.003249 13.39812 13.01816 4.42476 0.005156 0.003307 -0.000964 12.30958 1.05126 10.93403 -0.005051 -0.001045 0.000612 6.73239 5.63221 4.91248 -0.003954 0.003127 -0.001181 3.78917 9.66528 9.49443 -0.003339 -0.000397 0.003293 12.06800 5.03863 7.36724 -0.002251 0.001383 0.003555 9.32104 10.57708 4.69058 0.002537 -0.003249 0.008385 3.80139 11.09605 6.72818 -0.000186 0.004704 0.001646 12.20685 4.86885 12.14562 0.007522 -0.005374 0.011701 12.56142 8.98545 10.10801 0.009306 -0.001944 0.006575 3.10123 6.24167 2.44540 -0.006636 0.003474 0.006149 3.32319 10.49187 0.61069 0.000852 0.000797 -0.003524 12.28914 11.47637 12.67118 -0.003769 -0.006152 -0.009256 7.78743 1.04591 10.20005 -0.009079 0.004000 0.000655 4.82252 3.82740 7.99369 0.008221 0.000669 0.004207 9.78719 5.74235 13.30043 -0.003022 -0.001442 -0.000973 6.51739 8.42215 11.41776 0.012696 -0.004601 -0.004128 10.94157 2.76839 2.64160 -0.004009 0.001889 -0.002571 11.95947 11.28684 5.08270 -0.004618 0.002252 -0.003400 1.51794 1.27248 4.57370 0.001108 -0.006803 -0.009123 10.37218 13.31628 10.34452 0.007728 0.003672 -0.004898 2.27818 3.71664 11.02613 0.013590 -0.006968 0.002156 1.25913 1.01399 10.83833 -0.002213 0.000131 -0.009374 4.72259 4.43166 5.13140 -0.004861 0.004909 0.005277 8.19869 7.44064 4.88935 -0.001033 -0.002450 -0.004052 2.04590 8.10196 9.16326 0.004402 -0.001068 0.003909 5.96021 10.59529 9.40115 -0.005315 -0.002225 -0.002262 6.20933 1.44274 3.16053 0.010195 -0.001625 0.009801 10.54498 5.66763 9.03863 0.002822 0.005179 0.010945 13.07198 4.90360 5.24229 0.007559 -0.009016 -0.003784 8.79454 10.88492 6.95885 0.002145 -0.002521 0.003079 10.25220 9.68335 2.74048 0.004205 -0.002928 0.005286 1.38108 9.91412 11.92301 -0.000748 -0.002413 0.000699 1.04165 5.26673 0.46855 0.001916 0.000234 0.007008 5.23835 10.36333 2.41844 -0.008625 -0.004495 0.000090 5.39725 11.62143 4.55341 0.011221 0.003370 -0.003636 2.22893 9.20946 6.20041 0.001708 0.002778 0.002122 2.08175 7.93879 4.06858 -0.008639 0.000628 0.001183 6.51615 11.56527 6.71653 -0.000947 0.004904 0.000749 7.53825 0.08501 7.72564 0.001749 -0.002938 0.006491 3.62806 1.72786 8.50743 0.004653 -0.000662 0.003273 2.60050 13.15326 7.50315 -0.001458 0.004431 0.001665 5.39949 6.19529 9.70634 0.002385 0.003096 -0.007009 8.96226 3.29852 11.87679 -0.000772 -0.001154 0.006173 10.28733 7.69326 0.80110 -0.002530 -0.000870 -0.000908 12.02881 9.43093 0.87280 0.006801 -0.003600 0.010060 10.17647 11.48574 11.06804 0.005699 0.000889 -0.003876 8.43918 9.74025 10.96225 -0.001491 0.003308 -0.015413 1.25201 11.84396 0.10039 -0.008777 -0.001161 0.005072 1.81431 12.53443 2.41991 0.008757 -0.001325 -0.002889 11.08162 13.06963 3.28224 0.008170 0.000271 -0.005350 10.52070 12.28019 1.00992 -0.001243 -0.001374 -0.000305 1.49754 1.83491 7.60438 0.001308 -0.006152 -0.005042 10.94225 12.22482 7.74089 -0.002200 -0.005419 -0.002445 9.84075 1.11620 11.96812 -0.004769 -0.003460 0.001965 9.16147 1.89342 0.74096 0.007376 -0.000730 0.001326 13.28662 2.67971 1.67189 0.006412 -0.000225 0.001950 0.52186 1.85388 12.87960 -0.012262 -0.005061 -0.001785 8.97924 4.06465 1.20418 0.000696 0.000168 0.006162 7.06404 5.24382 2.25068 -0.001659 0.001337 -0.002632 8.50753 4.14357 6.14940 -0.004273 0.001941 -0.004504 10.40786 2.90477 5.09309 0.004049 -0.000270 0.004023 7.28608 9.10051 7.23516 -0.002559 0.001718 0.003825 3.16216 6.15704 7.17895 -0.006635 -0.001319 -0.001152 1.14975 10.14424 9.29215 -0.007697 -0.001853 0.000332 13.45625 12.13872 9.97059 -0.002776 0.001973 -0.004128 3.61662 0.32815 11.54707 -0.005905 0.004990 -0.002328 4.78324 11.67914 11.04351 -0.002559 0.000221 0.005728 13.25368 3.36462 11.24971 0.002100 -0.002969 -0.012788 11.53336 3.42418 9.45563 -0.000682 0.003670 -0.000917 1.20055 5.01115 6.92266 -0.006754 -0.001865 -0.001929 2.93523 4.40649 8.58051 -0.009163 -0.001836 -0.009927 11.83849 7.28560 3.74420 -0.006946 0.000882 0.009466 9.75521 8.42771 8.24411 -0.000742 -0.004186 0.000954 7.80816 10.64407 2.46909 -0.002924 -0.001262 0.002322 6.38167 12.53780 1.74940 -0.001785 -0.001923 -0.009852 7.86580 1.43366 5.02231 -0.000129 0.002544 -0.003546 9.30343 13.00212 5.74891 0.001191 0.005505 0.012773 4.00948 2.70675 3.05180 0.009703 -0.002364 0.000629 2.83629 3.45030 0.97441 0.003705 0.004012 0.008480 5.91573 1.53813 12.06270 -0.002790 -0.003229 0.003130 7.07367 0.86311 0.63498 0.000746 -0.003946 0.001271 11.30994 6.63224 10.37602 0.001843 -0.006894 0.000286 3.79365 2.87286 12.21266 -0.005415 -0.002407 0.003350 ----------------------------------------------------------------------------------- total drift: -0.028452 -0.042746 0.027533 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.5193156327 eV energy without entropy= -1428.5682336092 energy(sigma->0) = -1428.53562162 d Force = 0.4195439E-03[ 0.209E-03, 0.630E-03] d Energy = 0.4160747E-03 0.347E-05 d Force =-0.1770534E+00[-0.178E+00,-0.176E+00] d Ewald =-0.1770535E+00 0.121E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000416 1 .order -0.000420 -0.000630 -0.000209 (g-gl).g = 0.170E-02 g.g = 0.182E-02 gl.gl = 0.327E-02 g(Force) = 0.182E-02 g(Stress)= 0.000E+00 ortho = 0.190E-03 gamma = 0.51916 trial = 0.32860 opt step = 0.49221 (harmonic = 0.49221) maximal distance =0.00095860 next E = -1428.519371 (d E = -0.00047) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.1629020E-04 (-0.1334530E-02) number of electron 692.0000037 magnetization augmentation part 29.5097440 magnetization free energy = -0.142851934059E+04 energy without entropy= -0.142856814783E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 2) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) :-0.2134202E-04 (-0.3040538E-04) number of electron 692.0000037 magnetization augmentation part 29.5096696 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0057 1.0057 free energy = -0.142851936193E+04 energy without entropy= -0.142856814903E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 3) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) : 0.1874825E-05 (-0.9752438E-06) number of electron 692.0000037 magnetization augmentation part 29.5096696 magnetization free energy = -0.142851936006E+04 energy without entropy= -0.142856813185E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1296 2 -55.2159 3 -55.2352 4 -57.1500 5 -55.0756 6 -55.2820 7 -55.2986 8 -55.1827 9 -57.2221 10 -57.2411 11 -55.3409 12 -54.4225 13 -54.2997 14 -55.8524 15 -54.3572 16 -54.4713 17 -55.6665 18 -54.2450 19 -54.3440 20 -55.3931 21 -54.3985 22 -54.2359 23 -57.4120 24 -55.5199 25 -55.5158 26 -57.4532 27 -55.4187 28 -55.5251 29 -55.4896 30 -55.3395 31 -57.3837 32 -57.4354 33 -55.3046 34 -54.1063 35 -54.0546 36 -55.4155 37 -53.8655 38 -54.1267 39 -55.5628 40 -54.1302 41 -54.2939 42 -55.2433 43 -54.2567 44 -54.1141 45 -57.2906 46 -55.3189 47 -55.4010 48 -57.2893 49 -55.2690 50 -55.4714 51 -55.2421 52 -55.1868 53 -56.9346 54 -57.4804 55 -55.3610 56 -54.1935 57 -54.2831 58 -55.6883 59 -54.1648 60 -54.2623 61 -55.9655 62 -54.3700 63 -54.5443 64 -55.3863 65 -54.6549 66 -54.4965 67 -57.2009 68 -55.3767 69 -55.3791 70 -57.2693 71 -55.2208 72 -55.3239 73 -55.3689 74 -55.2993 75 -57.3097 76 -57.1592 77 -55.2906 78 -54.1517 79 -54.2076 80 -55.7356 81 -54.1217 82 -54.1722 83 -56.4325 84 -55.0108 85 -55.0160 86 -56.0302 87 -55.1697 88 -54.6057 89 -57.8544 90 -55.5864 91 -55.5934 92 -57.7038 93 -55.4006 94 -55.4287 95 -55.4098 96 -55.3883 97 -57.3361 98 -57.2779 99 -55.4362 100 -54.5302 101 -54.4157 102 -55.8490 103 -54.3006 104 -54.5068 105 -55.4486 106 -53.7768 107 -53.8376 108 -53.6435 109 -53.9676 110 -54.0330 111 -70.2544 112 -70.5978 113 -70.8933 114 -70.8516 115 -70.6745 116 -70.5575 117 -70.5821 118 -70.6809 119 -71.1728 120 -70.7841 121 -77.2418 122 -75.8233 123 -75.7928 124 -75.9223 125 -75.9764 126 -76.8430 127 -76.0846 128 -76.1735 129 -76.1256 130 -76.1396 131 -77.3014 132 -76.0702 133 -75.9264 134 -75.5210 135 -75.7376 136 -77.1776 137 -75.8321 138 -76.0085 139 -75.9987 140 -75.8679 141 -77.1087 142 -76.6737 143 -76.4247 144 -76.0491 145 -75.9655 146 -37.9331 147 -38.0842 148 -37.6033 149 -37.6150 150 -37.7356 151 -37.7448 152 -37.4649 153 -37.4908 154 -37.7301 155 -37.6334 156 -38.3910 157 -38.2006 158 -37.2646 159 -37.3943 160 -36.9410 161 -37.2643 162 -37.3156 163 -37.4070 164 -37.5623 165 -37.4235 166 -38.2714 167 -38.1026 168 -37.2397 169 -37.7070 170 -37.4001 171 -37.4206 172 -37.6036 173 -37.7076 174 -38.0232 175 -37.8562 176 -38.1678 177 -38.2560 178 -37.2530 179 -37.6621 180 -37.3564 181 -37.1850 182 -37.8510 183 -38.0981 184 -38.1671 185 -37.7253 186 -38.3108 187 -38.3470 188 -37.6871 189 -37.7302 190 -37.5828 191 -37.7998 192 -36.8659 193 -37.0263 194 -37.3265 195 -37.5614 196 -39.8377 197 -36.8075 E-fermi : -0.3756 XC(G=0): -7.3707 alpha+bet : -6.2189 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9671 2.00000 2 -22.6600 2.00000 3 -22.6362 2.00000 4 -22.6298 2.00000 5 -22.6044 2.00000 6 -22.5530 2.00000 7 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0.000982 -0.004620 2.27817 3.71645 11.02592 0.017818 -0.005666 0.004506 1.25910 1.01424 10.83815 0.002235 -0.007567 -0.008785 4.72245 4.43170 5.13146 0.001721 0.013867 0.007881 8.19865 7.44042 4.88921 0.008136 0.003470 -0.007791 2.04576 8.10205 9.16346 0.004640 -0.001745 0.003836 5.96021 10.59534 9.40113 -0.015127 -0.011079 -0.005327 6.20947 1.44278 3.16060 0.006842 -0.000515 0.002905 10.54516 5.66777 9.03858 0.000359 0.004192 0.015661 13.07189 4.90359 5.24247 0.006650 -0.007242 -0.003844 8.79456 10.88493 6.95879 0.003579 -0.004841 0.002314 10.25229 9.68332 2.74055 0.002379 -0.004204 0.024593 1.38113 9.91424 11.92302 -0.001101 -0.006564 0.002382 1.04157 5.26655 0.46866 0.003244 0.004914 0.005941 5.23828 10.36328 2.41837 -0.009640 -0.004952 0.000852 5.39728 11.62121 4.55322 0.013922 0.006759 -0.003111 2.22895 9.20949 6.20043 0.003795 0.004034 0.000322 2.08162 7.93886 4.06871 -0.005691 0.003868 0.001491 6.51615 11.56535 6.71654 -0.000281 0.004598 0.000759 7.53823 0.08487 7.72573 0.003342 -0.002314 0.006802 3.62805 1.72793 8.50753 0.007527 -0.003764 0.001599 2.60051 13.15344 7.50322 0.001400 0.004049 0.001499 5.39957 6.19554 9.70632 0.003197 0.000915 -0.007025 8.96223 3.29831 11.87682 -0.001301 0.000502 0.006326 10.28721 7.69322 0.80104 -0.002587 -0.003303 0.001224 12.02875 9.43087 0.87279 0.010586 -0.004276 0.014303 10.17665 11.48585 11.06794 0.005550 -0.000575 -0.002878 8.43933 9.74031 10.96210 -0.003000 0.003209 -0.016596 1.25208 11.84384 0.10026 -0.013356 0.000304 0.008619 1.81434 12.53436 2.41963 0.010458 -0.001030 -0.001403 11.08174 13.06965 3.28223 0.007111 0.000760 -0.004111 10.52072 12.28024 1.01007 -0.001888 -0.001525 -0.000630 1.49757 1.83474 7.60401 0.003475 -0.003980 -0.002904 10.94221 12.22490 7.74111 -0.000970 -0.005528 -0.004059 9.84065 1.11612 11.96815 -0.003953 -0.002399 0.004236 9.16143 1.89346 0.74115 0.009627 -0.000780 0.000627 13.28661 2.67965 1.67178 0.009023 0.000600 0.003683 0.52183 1.85372 12.87931 -0.012780 -0.004518 -0.000195 8.97940 4.06458 1.20405 -0.000159 0.000239 0.010528 7.06396 5.24387 2.25069 0.000664 -0.000467 -0.001941 8.50730 4.14371 6.14938 -0.003967 0.001559 -0.001306 10.40788 2.90481 5.09302 0.006097 -0.001794 0.007375 7.28603 9.10035 7.23505 -0.000904 0.004380 0.005017 3.16205 6.15724 7.17908 -0.008518 -0.003881 -0.001976 1.14966 10.14421 9.29216 -0.008073 -0.002676 0.000018 13.45606 12.13885 9.97052 -0.000911 0.001252 -0.003991 3.61647 0.32828 11.54702 -0.004782 0.004692 -0.001960 4.78312 11.67909 11.04355 -0.001083 -0.000297 0.006096 13.25360 3.36446 11.24953 0.003116 -0.001692 -0.011157 11.53338 3.42416 9.45576 -0.004932 0.003655 -0.001278 1.20059 5.01117 6.92248 -0.008144 -0.004021 0.002437 2.93514 4.40651 8.58024 -0.008697 -0.001929 -0.009812 11.83838 7.28556 3.74436 -0.005570 0.000465 0.006309 9.75516 8.42774 8.24410 0.000410 -0.005191 -0.000969 7.80812 10.64403 2.46918 -0.002850 -0.003981 0.000602 6.38177 12.53772 1.74937 -0.004452 -0.002310 -0.013337 7.86576 1.43384 5.02227 -0.000214 0.002337 -0.003599 9.30332 13.00225 5.74897 0.002598 0.005450 0.014711 4.00951 2.70680 3.05193 0.012305 -0.003931 -0.003354 2.83643 3.45035 0.97471 0.004262 0.003468 0.007999 5.91572 1.53806 12.06286 -0.001284 -0.004372 -0.001545 7.07366 0.86306 0.63483 0.002043 -0.004734 0.002240 11.31012 6.63216 10.37615 0.000216 -0.007392 -0.000995 3.79363 2.87273 12.21281 -0.007085 -0.001142 0.000527 ----------------------------------------------------------------------------------- total drift: -0.026081 -0.044609 0.022538 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.5193600556 eV energy without entropy= -1428.5681318547 energy(sigma->0) = -1428.53561732 d Force = 0.5017369E-04[-0.389E-05, 0.104E-03] d Energy = 0.4442286E-04 0.575E-05 d Force =-0.8871732E-01[-0.889E-01,-0.885E-01] d Ewald =-0.8871718E-01-0.142E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2132847E-03 (-0.6595013E-02) number of electron 692.0000036 magnetization augmentation part 29.5101165 magnetization free energy = -0.142851957522E+04 energy without entropy= -0.142856833035E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.1201082E-03 (-0.1487702E-03) number of electron 692.0000036 magnetization augmentation part 29.5100413 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9538 0.9538 free energy = -0.142851969532E+04 energy without entropy= -0.142856844245E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 3) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) : 0.6216724E-05 (-0.4329549E-05) number of electron 692.0000036 magnetization augmentation part 29.5100413 magnetization free energy = -0.142851968911E+04 energy without entropy= -0.142856844387E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1294 2 -55.2156 3 -55.2347 4 -57.1494 5 -55.0759 6 -55.2818 7 -55.2984 8 -55.1829 9 -57.2221 10 -57.2413 11 -55.3405 12 -54.4219 13 -54.2996 14 -55.8527 15 -54.3569 16 -54.4710 17 -55.6670 18 -54.2450 19 -54.3439 20 -55.3931 21 -54.3986 22 -54.2361 23 -57.4116 24 -55.5196 25 -55.5154 26 -57.4540 27 -55.4185 28 -55.5246 29 -55.4894 30 -55.3394 31 -57.3835 32 -57.4353 33 -55.3045 34 -54.1064 35 -54.0550 36 -55.4150 37 -53.8654 38 -54.1268 39 -55.5625 40 -54.1302 41 -54.2941 42 -55.2435 43 -54.2566 44 -54.1144 45 -57.2912 46 -55.3186 47 -55.4010 48 -57.2895 49 -55.2691 50 -55.4719 51 -55.2421 52 -55.1867 53 -56.9341 54 -57.4806 55 -55.3606 56 -54.1934 57 -54.2824 58 -55.6878 59 -54.1646 60 -54.2618 61 -55.9652 62 -54.3699 63 -54.5446 64 -55.3863 65 -54.6551 66 -54.4968 67 -57.2019 68 -55.3765 69 -55.3790 70 -57.2690 71 -55.2206 72 -55.3237 73 -55.3685 74 -55.2991 75 -57.3105 76 -57.1603 77 -55.2912 78 -54.1524 79 -54.2084 80 -55.7362 81 -54.1223 82 -54.1728 83 -56.4313 84 -55.0108 85 -55.0167 86 -56.0307 87 -55.1714 88 -54.6069 89 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167 -38.0994 168 -37.2398 169 -37.7077 170 -37.4007 171 -37.4214 172 -37.6048 173 -37.7078 174 -38.0233 175 -37.8569 176 -38.1665 177 -38.2552 178 -37.2540 179 -37.6624 180 -37.3568 181 -37.1860 182 -37.8531 183 -38.0974 184 -38.1698 185 -37.7289 186 -38.3138 187 -38.3493 188 -37.6870 189 -37.7305 190 -37.5825 191 -37.7987 192 -36.8659 193 -37.0248 194 -37.3246 195 -37.5609 196 -39.8371 197 -36.8080 E-fermi : -0.3754 XC(G=0): -7.3707 alpha+bet : -6.2189 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9657 2.00000 2 -22.6614 2.00000 3 -22.6347 2.00000 4 -22.6326 2.00000 5 -22.6053 2.00000 6 -22.5528 2.00000 7 -22.5254 2.00000 8 -22.5153 2.00000 9 -22.4408 2.00000 10 -22.4236 2.00000 11 -22.3871 2.00000 12 -22.3724 2.00000 13 -22.3370 2.00000 14 -22.2546 2.00000 15 -22.2037 2.00000 16 -22.0852 2.00000 17 -22.0665 2.00000 18 -21.9619 2.00000 19 -21.9113 2.00000 20 -21.8710 2.00000 21 -21.8663 2.00000 22 -21.8438 2.00000 23 -21.7854 2.00000 24 -21.7182 2.00000 25 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6003.89733 9644.29054 6510.57698 -315.51865 1147.85268 190.65206 E(xc) -2772.62251 -2774.52440 -2772.27634 0.99071 5.79024 4.92958 Local -10836.15923-18439.41920-12216.27253 535.27008 -3329.96782 -1216.25321 n-local -1260.15148 -1258.74924 -1258.11266 -8.02256 -0.08386 -5.01115 augment 137.04750 139.33809 140.82246 -0.37270 2.28976 0.25264 Kinetic 11610.27822 11704.69810 11664.06104 -17.83501 -80.33723 -77.17096 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.8110630 -15.9060852 -18.1161520 1.4146320 -1.1029607 3.0732682 in kB -12.9851446 -10.4256302 -11.8742166 0.9272194 -0.7229347 2.0143711 external PRESSURE = -11.7616638 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2444.40 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 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----------------------------------------------------------------------------------- total drift: -0.030417 -0.043707 0.022559 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.5196891066 eV energy without entropy= -1428.5684438702 energy(sigma->0) = -1428.53594069 d Force = 0.3268803E-03[ 0.164E-03, 0.490E-03] d Energy = 0.3290510E-03-0.217E-05 d Force =-0.4169199E+00[-0.417E+00,-0.417E+00] d Ewald =-0.4169203E+00 0.372E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000329 1 .order -0.000327 -0.000490 -0.000164 (g-gl).g = 0.155E-02 g.g = 0.142E-02 gl.gl = 0.182E-02 g(Force) = 0.142E-02 g(Stress)= 0.000E+00 ortho =-0.238E-04 gamma = 0.85279 trial = 0.34980 opt step = 0.52566 (harmonic = 0.52566) maximal distance =0.00105851 next E = -1428.519728 (d E = -0.00037) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.1121072E-04 (-0.1640114E-02) number of electron 692.0000035 magnetization augmentation part 29.5103494 magnetization free energy = -0.142851970653E+04 energy without entropy= -0.142856845838E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.2592116E-04 (-0.3417800E-04) number of electron 692.0000035 magnetization augmentation part 29.5102750 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0685 1.0685 free energy = -0.142851973246E+04 energy without entropy= -0.142856849326E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 3) --------------------------------------- eigenvalue-minimisations : 584 total energy-change (2. order) : 0.1150089E-05 (-0.1132653E-05) number of electron 692.0000035 magnetization augmentation part 29.5102750 magnetization free energy = -0.142851973131E+04 energy without entropy= -0.142856849190E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1295 2 -55.2151 3 -55.2341 4 -57.1492 5 -55.0755 6 -55.2813 7 -55.2979 8 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9644.30503 6510.96636 -315.37587 1147.55145 190.81185 E(xc) -2772.62857 -2774.52839 -2772.27951 0.99117 5.78924 4.92882 Local -10835.42462-18439.46031-12217.36068 534.82473 -3329.17723 -1216.57997 n-local -1260.15711 -1258.75454 -1258.11800 -8.02690 -0.08375 -5.01818 augment 137.04872 139.33759 140.82363 -0.37165 2.29166 0.25551 Kinetic 11610.33667 11704.69193 11664.06358 -17.81119 -80.29304 -77.07709 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.8310642 -15.8976558 -18.0523330 1.4688090 -1.0858219 3.1233374 in kB -12.9982544 -10.4201051 -11.8323865 0.9627296 -0.7117011 2.0471889 external PRESSURE = -11.7502487 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2444.40 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 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3.90703 11.41619 -0.000876 0.003245 0.002264 8.86887 6.10421 12.58249 -0.002647 0.006563 -0.000789 7.22977 7.45241 11.62791 0.021240 -0.014729 0.003916 9.29308 8.56234 12.57781 0.001913 0.002935 -0.005217 10.26353 8.50259 0.08005 -0.000767 0.009095 -0.008880 11.25358 9.47566 0.11034 0.002168 0.011603 -0.005490 11.25798 10.53245 12.67491 -0.001193 -0.004265 -0.004407 10.22216 10.63700 11.74664 0.002774 -0.011633 0.005468 9.24187 9.65106 11.69246 0.010166 0.005861 -0.006383 12.58416 11.97177 0.45613 -0.009367 -0.004409 -0.018438 0.45371 12.10264 0.79615 0.000395 -0.002737 -0.001387 0.77254 12.50120 2.10016 0.007382 0.000305 -0.005378 13.21405 12.80267 3.02666 0.010251 -0.000561 0.001763 11.87946 12.77755 2.59914 0.008725 0.000809 0.001285 11.56014 12.34885 1.32742 -0.000932 -0.006482 -0.016317 12.57012 12.32027 5.32177 -0.001193 0.003136 0.010897 12.62891 13.03264 6.60263 -0.009873 -0.000098 0.016643 0.21228 0.48161 6.50220 -0.006575 -0.006317 -0.015693 0.68940 0.53604 5.07608 0.001029 -0.005278 -0.010576 0.63479 1.17110 7.63575 -0.003866 0.000910 -0.006425 13.33979 0.96458 8.82010 0.002187 -0.000272 -0.001991 12.17554 0.20082 8.79743 0.005059 0.007827 -0.001575 11.80704 12.89044 7.70912 -0.006237 -0.003203 -0.014294 11.48226 0.30728 10.09244 0.005983 0.008092 0.002401 0.07183 1.49205 10.19977 0.011333 0.017239 -0.006646 11.95616 1.47202 12.24804 -0.015787 0.004567 0.014055 10.60656 1.48715 12.64622 0.000829 0.000508 0.008566 10.20934 1.93144 0.44517 0.007136 -0.012611 -0.022405 11.18478 2.39362 1.32968 0.010121 -0.003527 -0.008000 12.52927 2.36089 0.95429 -0.000321 -0.007939 -0.007019 12.93457 1.89098 13.16919 -0.011492 0.000244 0.003234 9.79528 3.38469 3.08718 -0.008039 0.004685 0.001229 8.84864 4.02729 2.28209 -0.010820 0.008330 0.010222 7.78198 4.70877 2.87356 0.005929 -0.005831 -0.004400 7.65392 4.75152 4.25974 0.004439 -0.005414 -0.017426 8.59687 4.09349 5.06185 0.003168 -0.004737 -0.012904 9.65730 3.40848 4.48281 -0.009639 0.007170 -0.002940 5.42256 5.37981 5.42052 -0.002680 0.014864 0.004635 5.15012 6.52015 6.36776 -0.009748 0.004350 0.001677 6.26080 7.37282 6.35838 -0.005553 -0.010840 -0.009538 7.20228 6.88374 5.32964 0.002651 0.004155 -0.002697 6.41094 8.45057 7.22670 -0.003318 0.002285 -0.000493 5.34235 8.65759 8.08651 0.001088 0.000425 0.001837 4.18677 7.87502 8.04527 -0.006199 0.012795 0.015753 4.05793 6.77329 7.19744 0.001486 -0.000631 -0.005025 3.18555 8.50030 8.95485 0.013699 -0.001082 -0.004164 5.14634 9.75626 9.06143 -0.007523 -0.010580 -0.004630 3.08518 10.79011 10.02649 -0.004641 -0.000890 0.002866 1.72273 10.94511 9.75068 -0.007704 0.011892 0.002335 1.05384 12.11513 10.09937 -0.000380 0.005425 -0.000742 1.75797 13.19482 10.64004 0.001013 -0.004385 -0.002507 3.08689 12.99734 11.03145 -0.015075 0.003301 -0.005781 3.74351 11.79909 10.75075 -0.007723 0.001539 -0.000452 1.51544 3.64646 10.05467 0.015011 -0.009756 0.036355 0.11595 3.06722 10.20518 -0.012038 0.001857 -0.026887 12.58956 3.59413 9.25120 0.014344 -0.011832 0.017366 12.98760 4.30907 8.17331 -0.016901 0.014426 -0.025276 0.92629 4.53413 7.86350 0.003182 -0.003179 -0.004006 1.88213 4.19120 8.75720 -0.006345 0.002006 -0.016234 11.09823 5.87400 7.95949 0.002252 -0.002734 0.010728 10.88880 6.99830 7.04196 -0.005003 0.008428 0.011776 11.53282 6.71170 5.82957 0.001051 -0.002473 0.008103 12.32184 5.46805 6.01973 0.016964 -0.014637 -0.018754 11.40549 7.53584 4.71388 -0.003669 0.003622 0.001705 10.64635 8.68214 4.92791 -0.000597 0.005898 -0.005873 10.12512 9.01590 6.17953 -0.011572 0.013710 0.009694 10.20452 8.18087 7.28194 0.000317 0.005787 -0.003750 9.34831 10.26501 6.05417 0.007603 -0.007707 -0.011392 10.11157 9.66515 3.94870 -0.003655 0.004212 0.022796 8.62503 11.69462 4.16828 0.004789 0.003071 0.009747 7.83034 11.58210 3.02297 0.002145 0.005077 0.009200 7.03673 12.65354 2.61083 0.005040 0.006832 0.008753 7.03882 0.37163 3.35550 0.004856 -0.006812 0.001454 7.87831 0.49786 4.46817 0.004591 -0.013290 -0.002918 8.67147 12.90747 4.86873 -0.000298 -0.004587 -0.000776 5.58711 1.72866 1.95757 0.012644 -0.005294 0.022637 4.39868 2.45706 2.06360 0.000690 0.001004 0.003920 3.75623 2.86764 0.89817 -0.003791 0.002975 0.001979 4.31341 2.54742 13.11243 -0.005572 -0.001480 0.011185 5.49760 1.81529 13.03104 -0.005781 -0.002389 -0.003289 6.13685 1.41275 0.71314 0.004425 -0.005528 0.005336 12.09546 6.88297 10.98588 0.000001 -0.006068 0.001960 3.39835 8.49268 1.84199 -0.005248 -0.010652 0.000793 6.20846 2.14844 8.85150 0.000320 -0.004555 -0.003219 8.43248 7.44236 12.38161 -0.007402 -0.000603 -0.006530 13.39809 13.01823 4.42444 0.009491 0.002498 -0.005682 12.30973 1.05130 10.93390 -0.005742 -0.004731 -0.010028 6.73197 5.63230 4.91207 -0.005274 0.001695 -0.002045 3.78875 9.66503 9.49506 -0.005012 0.007412 0.007383 12.06803 5.03920 7.36705 0.003675 -0.003309 0.015304 9.32115 10.57692 4.69098 -0.005876 0.006736 -0.001619 3.80153 11.09632 6.72786 0.004724 0.010078 0.003647 12.20760 4.86859 12.14665 0.005959 -0.002314 0.008825 12.56278 8.98536 10.10888 0.002908 -0.002324 0.001087 3.10022 6.24168 2.44549 -0.001123 0.001020 0.016421 3.32291 10.49187 0.60991 0.002939 0.010723 -0.002879 12.28907 11.47620 12.67065 -0.003371 -0.002592 0.018813 7.78708 1.04527 10.20040 -0.011809 0.010067 0.000010 4.82285 3.82829 7.99387 0.000692 -0.004917 -0.005556 9.78701 5.74163 13.30049 -0.003668 0.005212 -0.000551 6.51800 8.42293 11.41720 0.007326 -0.001357 -0.005110 10.94160 2.76831 2.64153 0.005053 0.002933 0.016249 11.95917 11.28725 5.08279 -0.010170 -0.010565 -0.011789 1.51811 1.27167 4.57215 0.002967 -0.003746 -0.001729 10.37243 13.31693 10.34500 0.002470 -0.001530 -0.009467 2.27859 3.71579 11.02544 -0.006117 -0.005047 -0.032834 1.25908 1.01473 10.83743 0.009397 -0.017424 -0.005724 4.72213 4.43214 5.13184 -0.017649 -0.018325 -0.005013 8.19876 7.43990 4.88862 -0.011013 -0.003051 0.002422 2.04551 8.10223 9.16411 -0.007215 -0.007700 0.005286 5.95983 10.59520 9.40095 0.001806 0.012478 0.006861 6.21002 1.44286 3.16088 0.000255 0.000138 -0.013823 10.54567 5.66826 9.03883 0.001304 0.007016 0.010128 13.07180 4.90336 5.24284 -0.002698 0.004253 -0.000070 8.79471 10.88483 6.95870 -0.007455 0.005551 0.021865 10.25259 9.68313 2.74134 0.008058 -0.001382 -0.032715 1.38124 9.91442 11.92311 0.000091 -0.005698 0.003391 1.04145 5.26617 0.46910 0.005005 0.006285 0.007214 5.23784 10.36300 2.41818 -0.008249 -0.004222 -0.001302 5.39771 11.62078 4.55260 0.010841 0.003315 -0.004710 2.22912 9.20965 6.20049 0.008235 0.006715 -0.003746 2.08112 7.93917 4.06911 -0.001147 0.008931 0.002020 6.51614 11.56569 6.71658 0.002812 0.002108 0.000333 7.53825 0.08444 7.72614 0.006057 -0.000922 0.007595 3.62823 1.72800 8.50784 0.008906 -0.006508 0.000492 2.60056 13.15403 7.50346 0.006963 0.001856 0.000948 5.39986 6.19626 9.70610 0.006901 -0.003381 -0.004981 8.96210 3.29775 11.87706 -0.003000 0.002386 0.005263 10.28683 7.69303 0.80093 -0.003098 -0.008901 0.005382 12.02885 9.43059 0.87315 0.007042 -0.004366 0.010787 10.17730 11.48614 11.06759 0.006460 -0.002820 -0.001024 8.43966 9.74053 10.96127 -0.001279 0.000520 -0.013514 1.25191 11.84354 0.10010 -0.012909 0.000120 0.006209 1.81468 12.53413 2.41884 0.008578 -0.000519 -0.000566 11.08226 13.06973 3.28210 0.002882 0.003006 0.000091 10.52071 12.28034 1.01047 -0.005862 -0.001553 -0.001694 1.49774 1.83419 7.60293 0.009533 0.002245 0.000526 10.94210 12.22497 7.74161 0.009931 0.002697 -0.004585 9.84027 1.11586 11.96834 -0.004994 -0.002214 0.004410 9.16156 1.89355 0.74170 0.006491 -0.000747 0.003095 13.28680 2.67948 1.67158 0.013283 0.001385 0.005397 0.52143 1.85315 12.87851 -0.005894 -0.004122 -0.000695 8.97984 4.06440 1.20396 0.002065 -0.000717 0.006395 7.06375 5.24402 2.25064 0.002381 -0.002020 -0.004211 8.50656 4.14415 6.14928 -0.003397 0.000912 0.001105 10.40810 2.90488 5.09300 0.006329 -0.002526 0.011394 7.28588 9.10002 7.23489 -0.003515 0.003032 0.004648 3.16153 6.15768 7.17940 -0.005025 -0.001744 -0.001768 1.14921 10.14405 9.29217 -0.009326 -0.002404 -0.000236 13.45551 12.13924 9.97023 0.003841 0.000745 -0.003327 3.61591 0.32876 11.54684 -0.002078 0.002663 -0.001795 4.78276 11.67895 11.04383 0.001147 -0.001380 0.006537 13.25347 3.36398 11.24875 0.003572 0.004533 0.000777 11.53332 3.42418 9.45608 0.000648 0.007141 -0.006870 1.20050 5.01115 6.92203 -0.007593 -0.001408 -0.001873 2.93469 4.40652 8.57926 0.006532 -0.000233 -0.008699 11.83794 7.28545 3.74495 0.002351 -0.003655 -0.009758 9.75503 8.42768 8.24403 -0.002924 -0.002886 0.005594 7.80794 10.64385 2.46943 -0.001844 -0.005430 0.000938 6.38194 12.53745 1.74894 -0.004930 -0.001657 -0.013079 7.86565 1.43439 5.02207 -0.000967 0.000210 -0.005075 9.30307 13.00273 5.74948 0.000468 0.003272 0.010891 4.00990 2.70685 3.05220 0.014060 -0.004928 -0.004504 2.83693 3.45060 0.97575 0.007089 0.000804 0.005156 5.91568 1.53776 12.06327 -0.003914 -0.003464 0.000827 7.07370 0.86281 0.63446 -0.000243 -0.003322 0.002216 11.31063 6.63174 10.37648 -0.000603 -0.006363 -0.002963 3.79342 2.87235 12.21326 -0.008913 0.000466 -0.004126 ----------------------------------------------------------------------------------- total drift: -0.029622 -0.043755 0.021599 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.5197313051 eV energy without entropy= -1428.5684918988 energy(sigma->0) = -1428.53598484 d Force = 0.4229185E-04[ 0.219E-05, 0.824E-04] d Energy = 0.4219852E-04 0.933E-07 d Force =-0.2098012E+00[-0.210E+00,-0.210E+00] d Ewald =-0.2098018E+00 0.542E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2538225E-03 (-0.5365110E-02) number of electron 692.0000035 magnetization augmentation part 29.5101630 magnetization free energy = -0.142851998628E+04 energy without entropy= -0.142856876854E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 2) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.9572465E-04 (-0.1197054E-03) number of electron 692.0000035 magnetization augmentation part 29.5099835 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9673 0.9673 free energy = -0.142852008200E+04 energy without entropy= -0.142856890842E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 3) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) : 0.4572517E-05 (-0.3138714E-05) number of electron 692.0000035 magnetization augmentation part 29.5099835 magnetization free energy = -0.142852007743E+04 energy without entropy= -0.142856889833E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1291 2 -55.2150 3 -55.2339 4 -57.1485 5 -55.0754 6 -55.2813 7 -55.2979 8 -55.1825 9 -57.2213 10 -57.2412 11 -55.3393 12 -54.4208 13 -54.2991 14 -55.8522 15 -54.3560 16 -54.4701 17 -55.6668 18 -54.2443 19 -54.3433 20 -55.3927 21 -54.3982 22 -54.2358 23 -57.4112 24 -55.5198 25 -55.5156 26 -57.4538 27 -55.4187 28 -55.5247 29 -55.4895 30 -55.3397 31 -57.3843 32 -57.4350 33 -55.3054 34 -54.1074 35 -54.0563 36 -55.4157 37 -53.8659 38 -54.1276 39 -55.5629 40 -54.1299 41 -54.2942 42 -55.2437 43 -54.2564 44 -54.1144 45 -57.2915 46 -55.3188 47 -55.4009 48 -57.2894 49 -55.2688 50 -55.4716 51 -55.2416 52 -55.1868 53 -56.9325 54 -57.4806 55 -55.3604 56 -54.1935 57 -54.2821 58 -55.6874 59 -54.1650 60 -54.2617 61 -55.9651 62 -54.3701 63 -54.5452 64 -55.3869 65 -54.6557 66 -54.4975 67 -57.2016 68 -55.3766 69 -55.3794 70 -57.2694 71 -55.2210 72 -55.3241 73 -55.3688 74 -55.2996 75 -57.3103 76 -57.1603 77 -55.2915 78 -54.1527 79 -54.2087 80 -55.7365 81 -54.1225 82 -54.1732 83 -56.4320 84 -55.0107 85 -55.0160 86 -56.0298 87 -55.1707 88 -54.6063 89 -57.8526 90 -55.5861 91 -55.5930 92 -57.7034 93 -55.3992 94 -55.4274 95 -55.4089 96 -55.3877 97 -57.3342 98 -57.2784 99 -55.4368 100 -54.5309 101 -54.4168 102 -55.8487 103 -54.3007 104 -54.5076 105 -55.4479 106 -53.7757 107 -53.8368 108 -53.6431 109 -53.9668 110 -54.0326 111 -70.2548 112 -70.5975 113 -70.8939 114 -70.8525 115 -70.6754 116 -70.5569 117 -70.5833 118 -70.6816 119 -71.1702 120 -70.7828 121 -77.2446 122 -75.8230 123 -75.7913 124 -75.9226 125 -75.9784 126 -76.8428 127 -76.0826 128 -76.1755 129 -76.1267 130 -76.1384 131 -77.2968 132 -76.0726 133 -75.9254 134 -75.5172 135 -75.7350 136 -77.1788 137 -75.8338 138 -76.0062 139 -75.9995 140 -75.8698 141 -77.1092 142 -76.6713 143 -76.4253 144 -76.0475 145 -75.9688 146 -37.9353 147 -38.0863 148 -37.6052 149 -37.6123 150 -37.7340 151 -37.7446 152 -37.4657 153 -37.4914 154 -37.7309 155 -37.6332 156 -38.3896 157 -38.2001 158 -37.2664 159 -37.3913 160 -36.9390 161 -37.2629 162 -37.3186 163 -37.4061 164 -37.5637 165 -37.4255 166 -38.2735 167 -38.0978 168 -37.2385 169 -37.7072 170 -37.3992 171 -37.4217 172 -37.6053 173 -37.7075 174 -38.0219 175 -37.8553 176 -38.1651 177 -38.2534 178 -37.2527 179 -37.6623 180 -37.3561 181 -37.1858 182 -37.8539 183 -38.0954 184 -38.1719 185 -37.7311 186 -38.3161 187 -38.3502 188 -37.6860 189 -37.7286 190 -37.5811 191 -37.7964 192 -36.8669 193 -37.0246 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-0.005092 0.009979 12.09572 6.88281 10.98602 0.001881 -0.009135 0.005939 3.39799 8.49275 1.84216 -0.004877 -0.006636 -0.004233 6.20851 2.14831 8.85160 -0.000117 0.007547 -0.000157 8.43253 7.44253 12.38143 -0.000445 -0.002436 -0.002129 13.39824 13.01831 4.42423 0.004538 -0.004392 -0.001009 12.30968 1.05123 10.93371 0.000123 0.003883 0.000010 6.73173 5.63238 4.91190 -0.003548 -0.004952 -0.006209 3.78851 9.66505 9.49541 -0.002379 0.002384 0.003299 12.06809 5.03936 7.36721 -0.000555 0.003310 0.004973 9.32113 10.57692 4.69115 -0.005934 0.007296 -0.005880 3.80165 11.09658 6.72779 0.003450 0.006625 0.001607 12.20799 4.86841 12.14721 0.006928 0.004382 0.006182 12.56337 8.98527 10.10926 0.000205 -0.000567 -0.002013 3.09979 6.24173 2.44574 -0.001079 0.005974 0.014011 3.32285 10.49201 0.60956 0.000940 0.001958 -0.000018 12.28899 11.47608 12.67067 -0.003460 -0.003672 0.016419 7.78677 1.04515 10.20054 -0.011473 0.014110 0.001334 4.82303 3.82855 7.99390 0.003988 -0.008450 -0.003208 9.78688 5.74142 13.30049 -0.003303 0.008812 0.000501 6.51836 8.42321 11.41691 0.013319 -0.012159 -0.002877 10.94166 2.76833 2.64172 0.006824 0.001552 0.012182 11.95893 11.28732 5.08266 -0.005834 -0.005260 -0.011566 1.51823 1.27130 4.57149 0.004215 -0.001627 0.001703 10.37256 13.31717 10.34505 0.003413 -0.002175 -0.011236 2.27873 3.71538 11.02478 0.008791 -0.004320 -0.012023 1.25919 1.01476 10.83699 0.007331 -0.011454 -0.003473 4.72174 4.43215 5.13197 -0.009187 -0.008864 -0.003648 8.19867 7.43959 4.88835 -0.009664 0.000042 0.003332 2.04528 8.10224 9.16452 0.004300 -0.005355 0.002182 5.95965 10.59528 9.40094 -0.002196 0.009540 0.006562 6.21031 1.44290 3.16085 0.004517 -0.004551 -0.009605 10.54595 5.66860 9.03908 0.001759 0.007326 0.008591 13.07172 4.90330 5.24304 0.007191 -0.002039 -0.012969 8.79470 10.88484 6.95893 0.000099 -0.003585 0.008715 10.25284 9.68301 2.74135 0.004576 0.000016 -0.014679 1.38130 9.91444 11.92320 0.000527 -0.002820 0.002581 1.04145 5.26606 0.46942 0.005137 0.004647 0.008547 5.23751 10.36280 2.41807 -0.004759 -0.002860 -0.006184 5.39807 11.62059 4.55222 0.009885 0.002807 -0.004726 2.22931 9.20982 6.20047 0.006084 0.006682 -0.000498 2.08085 7.93944 4.06934 -0.004244 0.005505 0.001367 6.51618 11.56589 6.71660 0.003922 -0.000059 -0.000135 7.53833 0.08420 7.72645 0.006943 -0.000290 0.007975 3.62844 1.72796 8.50801 0.006151 -0.003708 0.002129 2.60067 13.15437 7.50359 0.003901 0.000027 0.000638 5.40010 6.19659 9.70592 0.007037 -0.003959 -0.004950 8.96200 3.29749 11.87725 -0.003988 0.003500 0.004622 10.28658 7.69281 0.80094 -0.003225 -0.004439 0.001425 12.02900 9.43039 0.87348 0.000694 -0.003262 0.004118 10.17772 11.48625 11.06740 0.007146 -0.006928 0.002499 8.43981 9.74066 10.96066 0.003668 -0.000562 -0.008559 1.25166 11.84338 0.10010 -0.007894 -0.001467 0.000993 1.81496 12.53401 2.41841 0.006693 -0.000363 -0.001114 11.08257 13.06981 3.28203 0.002084 0.003690 0.001373 10.52064 12.28037 1.01066 -0.007735 -0.001728 -0.002380 1.49794 1.83393 7.60236 0.008782 0.002877 0.001902 10.94216 12.22505 7.74182 0.010441 0.003141 -0.004955 9.84001 1.11569 11.96850 -0.003158 -0.001306 0.005862 9.16171 1.89359 0.74203 0.007033 -0.001162 0.002563 13.28707 2.67941 1.67154 0.009985 -0.000811 0.000827 0.52115 1.85281 12.87808 -0.004921 -0.003980 -0.000786 8.98010 4.06429 1.20399 0.002374 -0.000892 0.005933 7.06367 5.24408 2.25057 0.004312 -0.003726 -0.004669 8.50613 4.14439 6.14924 -0.002748 0.000203 -0.003511 10.40829 2.90488 5.09313 -0.000014 0.001385 0.008061 7.28575 9.09989 7.23486 -0.004802 0.002284 0.004161 3.16120 6.15789 7.17954 -0.000999 0.000622 -0.001786 1.14885 10.14393 9.29217 -0.007604 0.001766 0.001815 13.45528 12.13945 9.97003 0.004723 0.001183 -0.002988 3.61559 0.32905 11.54672 -0.002916 -0.000178 -0.003322 4.78258 11.67886 11.04405 -0.001926 -0.001110 0.005544 13.25344 3.36379 11.24835 0.004065 0.005645 0.000621 11.53329 3.42428 9.45616 0.005976 0.007999 -0.007910 1.20036 5.01112 6.92177 -0.005266 0.000523 -0.005446 2.93453 4.40652 8.57863 0.010056 -0.000127 -0.008497 11.83774 7.28534 3.74514 0.004111 -0.004374 -0.013126 9.75493 8.42761 8.24406 -0.003648 -0.001832 0.006446 7.80782 10.64368 2.46957 -0.000979 -0.001539 0.004032 6.38196 12.53729 1.74855 0.000529 -0.000065 -0.004981 7.86558 1.43468 5.02189 -0.000872 -0.004734 -0.007405 9.30295 13.00302 5.74989 -0.003130 0.001593 0.005368 4.01028 2.70682 3.05228 0.012230 -0.003569 -0.000230 2.83728 3.45074 0.97635 0.005159 0.001497 0.003999 5.91560 1.53756 12.06349 -0.005456 -0.003086 0.001127 7.07372 0.86263 0.63430 0.000207 -0.003437 0.001754 11.31088 6.63144 10.37661 0.000131 -0.005517 -0.002954 3.79319 2.87216 12.21344 -0.007229 -0.000400 -0.001158 ----------------------------------------------------------------------------------- total drift: -0.027561 -0.044986 0.014688 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.5200774298 eV energy without entropy= -1428.5688983289 energy(sigma->0) = -1428.53635106 d Force = 0.3430652E-03[ 0.252E-03, 0.434E-03] d Energy = 0.3461247E-03-0.306E-05 d Force =-0.1390107E+00[-0.139E+00,-0.139E+00] d Ewald =-0.1390103E+00-0.393E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000346 1 .order -0.000343 -0.000434 -0.000252 (g-gl).g = 0.150E-02 g.g = 0.165E-02 gl.gl = 0.142E-02 g(Force) = 0.165E-02 g(Stress)= 0.000E+00 ortho = 0.125E-04 gamma = 1.05689 trial = 0.26073 opt step = 0.62372 (harmonic = 0.62372) maximal distance =0.00145067 next E = -1428.520250 (d E = -0.00052) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.3418958E-05 (-0.1035556E-01) number of electron 692.0000034 magnetization augmentation part 29.5098701 magnetization free energy = -0.142852007858E+04 energy without entropy= -0.142856896550E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 2) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.1798012E-03 (-0.2270931E-03) number of electron 692.0000034 magnetization augmentation part 29.5096439 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9862 0.9862 free energy = -0.142852025838E+04 energy without entropy= -0.142856920007E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 3) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) : 0.8068193E-05 (-0.6508207E-05) number of electron 692.0000034 magnetization augmentation part 29.5096439 magnetization free energy = -0.142852025032E+04 energy without entropy= -0.142856920419E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1289 2 -55.2149 3 -55.2334 4 -57.1478 5 -55.0752 6 -55.2812 7 -55.2978 8 -55.1825 9 -57.2207 10 -57.2417 11 -55.3388 12 -54.4202 13 -54.2992 14 -55.8520 15 -54.3553 16 -54.4695 17 -55.6662 18 -54.2433 19 -54.3425 20 -55.3919 21 -54.3974 22 -54.2349 23 -57.4105 24 -55.5200 25 -55.5158 26 -57.4533 27 -55.4188 28 -55.5247 29 -55.4893 30 -55.3400 31 -57.3852 32 -57.4342 33 -55.3064 34 -54.1086 35 -54.0578 36 -55.4165 37 -53.8665 38 -54.1286 39 -55.5634 40 -54.1295 41 -54.2944 42 -55.2439 43 -54.2564 44 -54.1144 45 -57.2921 46 -55.3187 47 -55.4006 48 -57.2891 49 -55.2685 50 -55.4712 51 -55.2408 52 -55.1864 53 -56.9307 54 -57.4807 55 -55.3602 56 -54.1936 57 -54.2822 58 -55.6871 59 -54.1656 60 -54.2617 61 -55.9649 62 -54.3702 63 -54.5457 64 -55.3874 65 -54.6563 66 -54.4984 67 -57.2013 68 -55.3769 69 -55.3797 70 -57.2698 71 -55.2213 72 -55.3244 73 -55.3691 74 -55.3000 75 -57.3098 76 -57.1600 77 -55.2910 78 -54.1524 79 -54.2081 80 -55.7360 81 -54.1219 82 -54.1729 83 -56.4328 84 -55.0101 85 -55.0150 86 -56.0286 87 -55.1693 88 -54.6050 89 -57.8524 90 -55.5870 91 -55.5939 92 -57.7050 93 -55.3997 94 -55.4282 95 -55.4098 96 -55.3883 97 -57.3340 98 -57.2790 99 -55.4386 100 -54.5325 101 -54.4186 102 -55.8497 103 -54.3019 104 -54.5090 105 -55.4482 106 -53.7750 107 -53.8364 108 -53.6433 109 -53.9664 110 -54.0323 111 -70.2544 112 -70.5984 113 -70.8941 114 -70.8544 115 -70.6761 116 -70.5561 117 -70.5838 118 -70.6819 119 -71.1695 120 -70.7855 121 -77.2446 122 -75.8225 123 -75.7906 124 -75.9215 125 -75.9793 126 -76.8444 127 -76.0812 128 -76.1747 129 -76.1278 130 -76.1355 131 -77.2941 132 -76.0732 133 -75.9245 134 -75.5140 135 -75.7381 136 -77.1791 137 -75.8321 138 -76.0064 139 -75.9978 140 -75.8686 141 -77.1117 142 -76.6707 143 -76.4295 144 -76.0451 145 -75.9679 146 -37.9372 147 -38.0882 148 -37.6074 149 -37.6118 150 -37.7346 151 -37.7464 152 -37.4656 153 -37.4912 154 -37.7319 155 -37.6339 156 -38.3896 157 -38.2000 158 -37.2655 159 -37.3890 160 -36.9371 161 -37.2611 162 -37.3212 163 -37.4055 164 -37.5640 165 -37.4266 166 -38.2728 167 -38.0970 168 -37.2375 169 -37.7069 170 -37.3973 171 -37.4223 172 -37.6058 173 -37.7073 174 -38.0201 175 -37.8531 176 -38.1636 177 -38.2512 178 -37.2504 179 -37.6624 180 -37.3546 181 -37.1842 182 -37.8536 183 -38.0922 184 -38.1733 185 -37.7313 186 -38.3179 187 -38.3510 188 -37.6849 189 -37.7265 190 -37.5802 191 -37.7946 192 -36.8680 193 -37.0250 194 -37.3220 195 -37.5609 196 -39.8353 197 -36.8061 E-fermi : -0.3764 XC(G=0): -7.3707 alpha+bet : -6.2189 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9664 2.00000 2 -22.6640 2.00000 3 -22.6356 2.00000 4 -22.6252 2.00000 5 -22.6037 2.00000 6 -22.5511 2.00000 7 -22.5304 2.00000 8 -22.5130 2.00000 9 -22.4475 2.00000 10 -22.4226 2.00000 11 -22.3861 2.00000 12 -22.3709 2.00000 13 -22.3346 2.00000 14 -22.2589 2.00000 15 -22.2013 2.00000 16 -22.0822 2.00000 17 -22.0628 2.00000 18 -21.9546 2.00000 19 -21.9108 2.00000 20 -21.8687 2.00000 21 -21.8628 2.00000 22 -21.8403 2.00000 23 -21.7821 2.00000 24 -21.7165 2.00000 25 -21.4766 2.00000 26 -20.2523 2.00000 27 -19.9278 2.00000 28 -19.8618 2.00000 29 -19.8514 2.00000 30 -19.7605 2.00000 31 -19.7228 2.00000 32 -19.7052 2.00000 33 -19.6905 2.00000 34 -19.6428 2.00000 35 -19.3595 2.00000 36 -18.1448 2.00000 37 -18.0773 2.00000 38 -17.9567 2.00000 39 -17.9214 2.00000 40 -17.7261 2.00000 41 -17.2608 2.00000 42 -17.1168 2.00000 43 -17.0938 2.00000 44 -16.9557 2.00000 45 -16.8822 2.00000 46 -16.8261 2.00000 47 -16.7468 2.00000 48 -16.6709 2.00000 49 -16.5704 2.00000 50 -16.3811 2.00000 51 -16.0016 2.00000 52 -15.9332 2.00000 53 -15.8442 2.00000 54 -15.7348 2.00000 55 -15.5985 2.00000 56 -15.3441 2.00000 57 -15.2549 2.00000 58 -15.2275 2.00000 59 -15.0588 2.00000 60 -14.9831 2.00000 61 -14.9669 2.00000 62 -14.7618 2.00000 63 -14.7308 2.00000 64 -14.7016 2.00000 65 -14.4054 2.00000 66 -14.3126 2.00000 67 -14.2780 2.00000 68 -14.1959 2.00000 69 -14.1758 2.00000 70 -14.1539 2.00000 71 -14.0622 2.00000 72 -14.0160 2.00000 73 -13.9687 2.00000 74 -13.9507 2.00000 75 -13.9037 2.00000 76 -13.8439 2.00000 77 -13.6915 2.00000 78 -13.6218 2.00000 79 -13.4711 2.00000 80 -13.3633 2.00000 81 -13.0238 2.00000 82 -12.8983 2.00000 83 -12.8610 2.00000 84 -12.7610 2.00000 85 -12.6415 2.00000 86 -12.5485 2.00000 87 -12.5321 2.00000 88 -12.4858 2.00000 89 -12.4268 2.00000 90 -12.2667 2.00000 91 -12.1483 2.00000 92 -11.9792 2.00000 93 -11.9429 2.00000 94 -11.7166 2.00000 95 -11.6950 2.00000 96 -11.5998 2.00000 97 -11.4388 2.00000 98 -11.4290 2.00000 99 -11.3017 2.00000 100 -11.1848 2.00000 101 -11.1532 2.00000 102 -11.0503 2.00000 103 -11.0230 2.00000 104 -10.9784 2.00000 105 -10.9516 2.00000 106 -10.8806 2.00000 107 -10.8176 2.00000 108 -10.6699 2.00000 109 -10.6280 2.00000 110 -10.5496 2.00000 111 -10.5246 2.00000 112 -10.5083 2.00000 113 -10.3988 2.00000 114 -10.3547 2.00000 115 -10.3126 2.00000 116 -10.2512 2.00000 117 -10.2457 2.00000 118 -10.1784 2.00000 119 -10.1635 2.00000 120 -10.0793 2.00000 121 -10.0331 2.00000 122 -9.9843 2.00000 123 -9.8991 2.00000 124 -9.7790 2.00000 125 -9.6906 2.00000 126 -9.5510 2.00000 127 -9.4498 2.00000 128 -9.3969 2.00000 129 -9.3061 2.00000 130 -9.1965 2.00000 131 -9.1539 2.00000 132 -9.0957 2.00000 133 -9.0764 2.00000 134 -9.0222 2.00000 135 -8.9265 2.00000 136 -8.8386 2.00000 137 -8.7985 2.00000 138 -8.7821 2.00000 139 -8.7632 2.00000 140 -8.6852 2.00000 141 -8.6721 2.00000 142 -8.4443 2.00000 143 -8.3808 2.00000 144 -8.3252 2.00000 145 -8.2616 2.00000 146 -8.1199 2.00000 147 -8.0829 2.00000 148 -8.0569 2.00000 149 -7.9915 2.00000 150 -7.8878 2.00000 151 -7.8391 2.00000 152 -7.8205 2.00000 153 -7.7766 2.00000 154 -7.7674 2.00000 155 -7.6920 2.00000 156 -7.6464 2.00000 157 -7.6024 2.00000 158 -7.5479 2.00000 159 -7.5029 2.00000 160 -7.4022 2.00000 161 -7.3677 2.00000 162 -7.3212 2.00000 163 -7.2767 2.00000 164 -7.1921 2.00000 165 -7.1752 2.00000 166 -7.1383 2.00000 167 -7.1187 2.00000 168 -7.1012 2.00000 169 -7.0942 2.00000 170 -7.0800 2.00000 171 -7.0319 2.00000 172 -7.0111 2.00000 173 -6.9976 2.00000 174 -6.9820 2.00000 175 -6.9430 2.00000 176 -6.9143 2.00000 177 -6.8899 2.00000 178 -6.8672 2.00000 179 -6.8332 2.00000 180 -6.8010 2.00000 181 -6.7893 2.00000 182 -6.7731 2.00000 183 -6.7233 2.00000 184 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0.017347 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.5202503164 eV energy without entropy= -1428.5692041949 energy(sigma->0) = -1428.53656828 d Force = 0.1677134E-03[-0.160E-04, 0.351E-03] d Energy = 0.1728866E-03-0.517E-05 d Force =-0.1942536E+00[-0.195E+00,-0.194E+00] d Ewald =-0.1942546E+00 0.978E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2169210E-03 (-0.4739924E-02) number of electron 692.0000033 magnetization augmentation part 29.5103312 magnetization free energy = -0.142852047531E+04 energy without entropy= -0.142856942171E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.7915957E-04 (-0.9993587E-04) number of electron 692.0000033 magnetization augmentation part 29.5103512 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0134 1.0134 free energy = -0.142852055447E+04 energy without entropy= -0.142856950573E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 3) --------------------------------------- eigenvalue-minimisations : 784 total energy-change (2. order) : 0.3504756E-05 (-0.2722440E-05) number of electron 692.0000033 magnetization augmentation part 29.5103512 magnetization free energy = -0.142852055096E+04 energy without entropy= -0.142856951942E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1287 2 -55.2144 3 -55.2330 4 -57.1476 5 -55.0747 6 -55.2806 7 -55.2972 8 -55.1819 9 -57.2205 10 -57.2417 11 -55.3384 12 -54.4199 13 -54.2992 14 -55.8517 15 -54.3551 16 -54.4693 17 -55.6655 18 -54.2427 19 -54.3421 20 -55.3913 21 -54.3966 22 -54.2343 23 -57.4103 24 -55.5196 25 -55.5154 26 -57.4527 27 -55.4186 28 -55.5246 29 -55.4893 30 -55.3400 31 -57.3852 32 -57.4346 33 -55.3066 34 -54.1091 35 -54.0584 36 -55.4172 37 -53.8668 38 -54.1293 39 -55.5636 40 -54.1292 41 -54.2944 42 -55.2437 43 -54.2562 44 -54.1144 45 -57.2925 46 -55.3189 47 -55.4005 48 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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 10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011 13.487 17.932 -0.001 -0.003 -0.005 0.006 0.009 0.015 -0.001 -0.001 -4.304 0.005 -0.003 8.421 -0.008 0.004 -0.002 -0.003 0.005 -4.290 0.002 -0.008 8.399 -0.004 -0.003 -0.005 -0.003 0.002 -4.288 0.004 -0.004 8.396 0.004 0.006 8.421 -0.008 0.004 -18.611 0.013 -0.004 0.007 0.009 -0.008 8.399 -0.004 0.013 -18.578 0.011 0.011 0.015 0.004 -0.004 8.396 -0.004 0.011 -18.569 total augmentation occupancy for first ion, spin component: 1 9.117 -4.353 -0.451 -0.031 -0.316 -0.105 -0.003 -0.070 -4.353 2.230 0.285 0.052 0.241 0.067 0.003 0.046 -0.451 0.285 1.884 -0.200 0.248 0.204 -0.039 0.035 -0.031 0.052 -0.200 1.398 0.208 -0.039 0.119 0.027 -0.316 0.241 0.248 0.208 1.527 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 900.29908 900.29908 900.29908 Ewald -3805.24713 68.84961 -2984.20030 -191.66484 2250.85589 1108.67766 Hartree 6002.67110 9644.47341 6512.48661 -314.24715 1146.44885 192.57495 E(xc) -2772.63807 -2774.52862 -2772.27744 0.99063 5.78465 4.93143 Local -10832.25020-18440.19532-12221.14414 532.46984 -3326.20592 -1221.23708 n-local -1260.12793 -1258.73234 -1258.13010 -8.04764 -0.08368 -5.05285 augment 137.04460 139.33256 140.82804 -0.36536 2.29835 0.26457 Kinetic 11610.47970 11704.58418 11664.11068 -17.61733 -80.13778 -76.82483 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.7688433 -15.9174462 -18.0275642 1.5181525 -1.0396422 3.3338430 in kB -12.9574718 -10.4330768 -11.8161519 0.9950718 -0.6814326 2.1851646 external PRESSURE = -11.7355668 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2444.40 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.033676850 0.074235440 0.000000000 -0.000185589 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.033676850 0.000000000 13.470739210 -0.000185589 0.000000000 0.074235440 length of vectors 13.470781306 13.470739210 13.470781306 0.074235672 0.074234976 0.074235672 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- 12.63452 5.99001 11.90392 0.007960 0.001316 0.006810 0.32940 6.68880 12.47087 -0.010690 -0.007524 -0.005559 0.41641 7.96391 11.89372 -0.011282 -0.009195 -0.005054 12.80808 8.07893 10.89444 0.007609 0.004348 0.002277 1.33948 8.90700 12.33105 -0.002875 -0.010599 0.001289 2.15191 8.49015 13.37897 0.000800 0.004768 0.002191 2.04417 7.20636 0.46762 0.000768 -0.001592 0.003707 1.13686 6.25378 0.01918 -0.002080 0.004737 -0.000981 2.89683 7.17441 1.68363 -0.002835 -0.008895 0.001381 3.01420 9.31937 0.74947 0.005092 -0.005248 0.002808 3.66434 9.06840 3.11576 -0.001338 0.005536 0.011051 4.60040 10.09117 3.25701 -0.005628 0.000272 0.009446 4.68876 10.80117 4.45589 0.003061 0.008170 0.007495 3.83664 10.46910 5.50705 -0.004318 -0.006437 -0.006661 2.90682 9.42964 5.37441 -0.000837 0.001321 -0.004288 2.82132 8.73056 4.18382 -0.002362 0.009227 0.010360 4.48457 12.27102 7.02716 0.001707 0.008562 0.009238 5.87276 12.37196 7.06234 -0.000995 0.004253 -0.001337 6.45505 0.02953 7.63833 0.000417 -0.001459 0.001765 5.64647 1.03884 8.16376 -0.005428 -0.009559 -0.002416 4.25359 0.94527 8.08426 0.005477 -0.003225 -0.000453 3.67874 13.29472 7.51299 0.000971 0.013014 0.001214 7.20446 2.06070 9.86060 -0.005550 0.004017 -0.001240 7.32489 3.43094 10.43191 0.003056 0.000552 0.005385 6.36594 4.24607 9.82227 0.003737 0.002925 0.006622 5.67840 3.44991 8.78318 0.001744 0.005314 0.000390 6.16229 5.57701 10.17568 0.007560 0.000446 -0.000149 7.03679 6.05915 11.14184 0.004032 0.004721 0.001308 8.01542 5.25159 11.72734 -0.000102 0.004198 -0.000412 8.18448 3.90673 11.41647 -0.005514 0.004416 0.002041 8.86875 6.10456 12.58259 -0.002377 -0.008802 -0.007560 7.23084 7.45265 11.62756 -0.001146 -0.003034 -0.010406 9.29360 8.56286 12.57704 -0.007242 -0.005333 -0.006116 10.26340 8.50253 0.07985 0.004988 0.003269 0.001936 11.25382 9.47547 0.11063 0.006223 -0.001427 0.010338 11.25801 10.53194 12.67508 0.004064 0.000272 -0.006959 10.22299 10.63674 11.74611 -0.000030 0.002032 -0.006872 9.24256 9.65130 11.69113 -0.001646 0.000372 -0.011698 12.58352 11.97129 0.45561 0.008382 0.005436 0.001171 0.45332 12.10236 0.79567 -0.011040 -0.000959 0.005050 0.77321 12.50112 2.09927 0.007215 0.000051 -0.000155 13.21509 12.80272 3.02625 -0.001998 -0.001998 -0.006876 11.88036 12.77773 2.59884 0.004036 -0.003667 -0.009871 11.56001 12.34871 1.32714 0.004143 -0.000943 -0.000107 12.56984 12.32041 5.32136 -0.006332 -0.004755 0.005201 12.62861 13.03274 6.60243 0.000085 -0.000796 -0.005430 0.21228 0.48141 6.50131 -0.002742 -0.000027 -0.008174 0.68985 0.53549 5.07503 -0.001222 -0.003251 -0.004776 0.63485 1.17102 7.63481 0.004239 0.001988 -0.011362 13.34016 0.96486 8.81958 0.005090 0.002777 -0.014205 12.17605 0.20130 8.79719 -0.004653 -0.000209 -0.007440 11.80718 12.89068 7.70902 -0.005944 0.001487 -0.006137 11.48289 0.30782 10.09233 -0.007560 -0.001060 -0.007223 0.07232 1.49278 10.19872 0.002021 -0.003910 0.003933 11.95514 1.47167 12.24820 0.006349 -0.001639 -0.015250 10.60600 1.48665 12.64660 -0.008585 -0.005383 -0.006772 10.20975 1.93090 0.44535 0.002019 -0.003637 0.003073 11.18565 2.39298 1.32977 -0.010093 0.003355 0.008839 12.52985 2.36017 0.95397 0.004646 0.000322 0.013087 12.93389 1.89020 13.16863 -0.000398 0.000848 0.006321 9.79513 3.38489 3.08774 0.007372 -0.006267 -0.010261 8.84884 4.02710 2.28216 -0.004831 0.004829 0.001658 7.78196 4.70836 2.87275 -0.007991 0.005576 -0.000637 7.65350 4.75122 4.25867 -0.007505 0.003933 0.004354 8.59615 4.09346 5.06139 -0.002439 0.001270 0.005733 9.65695 3.40860 4.48328 0.008846 -0.003607 0.001530 5.42174 5.38021 5.42012 -0.017888 -0.009245 -0.000513 5.14915 6.52034 6.36730 -0.006385 0.010136 0.005534 6.26007 7.37261 6.35784 -0.005190 0.007426 0.001668 7.20171 6.88375 5.32903 -0.005305 -0.006593 -0.001799 6.41012 8.45041 7.22647 -0.002427 0.005511 0.005707 5.34200 8.65783 8.08723 -0.001442 -0.010756 -0.010569 4.18629 7.87546 8.04626 0.000470 -0.009705 -0.006360 4.05745 6.77375 7.19770 -0.009611 0.000573 -0.000100 3.18522 8.50013 8.95582 -0.006424 0.003284 0.005742 5.14556 9.75621 9.06206 0.006848 0.008134 0.000525 3.08403 10.78998 10.02701 -0.005939 0.008682 0.003493 1.72148 10.94547 9.75057 0.002261 -0.005547 -0.000672 1.05305 12.11577 10.09885 -0.001474 -0.005629 -0.003168 1.75759 13.19500 10.63939 -0.001358 -0.003883 -0.005316 3.08616 12.99761 11.03109 -0.000745 0.001196 -0.000053 3.74271 11.79902 10.75102 -0.005615 0.004107 0.002834 1.51592 3.64596 10.05385 -0.008902 -0.002901 -0.021564 0.11601 3.06730 10.20359 0.000796 -0.001566 0.005420 12.58994 3.59420 9.25072 -0.008497 0.004788 -0.012277 12.98725 4.30951 8.17220 0.001928 -0.011769 0.013261 0.92630 4.53414 7.86238 -0.014582 -0.004936 -0.002693 1.88202 4.19104 8.75575 -0.002835 -0.003315 -0.002880 11.09888 5.87475 7.96011 -0.001251 0.001082 0.010005 10.88909 6.99906 7.04252 0.000681 -0.004892 0.005268 11.53286 6.71214 5.82998 0.004802 -0.003752 0.006033 12.32210 5.46852 6.01930 -0.004065 -0.009842 0.016783 11.40529 7.53590 4.71423 -0.004406 0.003966 -0.002339 10.64616 8.68205 4.92794 -0.006400 0.012598 0.008554 10.12480 9.01603 6.17965 -0.006685 0.006642 0.004177 10.20424 8.18124 7.28205 0.001702 0.002765 0.003336 9.34821 10.26479 6.05427 -0.006060 0.011159 0.014214 10.11170 9.66513 3.94925 -0.001779 0.006291 -0.019143 8.62489 11.69479 4.16912 0.002718 -0.002456 0.001510 7.83033 11.58200 3.02363 -0.001575 -0.001480 -0.001597 7.03690 12.65345 2.61054 0.000256 -0.009637 -0.006690 7.03949 0.37124 3.35522 -0.002404 0.005725 0.003949 7.87839 0.49786 4.46814 0.005893 -0.003036 0.004603 8.67120 12.90765 4.86946 0.009837 0.000356 0.012189 5.58810 1.72798 1.95845 -0.007871 0.007102 -0.011397 4.39951 2.45669 2.06417 0.010898 -0.003426 -0.002913 3.75662 2.86745 0.89901 0.000573 -0.000107 0.013350 4.31289 2.54687 13.11324 -0.007421 0.000100 -0.002929 5.49692 1.81456 13.03164 0.001229 -0.006010 0.000300 6.13697 1.41200 0.71336 -0.001698 -0.001927 0.010877 12.09636 6.88233 10.98643 0.005626 -0.009271 0.010311 3.39714 8.49289 1.84242 -0.000892 0.003905 -0.005614 6.20861 2.14825 8.85186 -0.002938 0.019621 0.001399 8.43271 7.44285 12.38107 0.010632 -0.006878 0.004682 13.39854 13.01836 4.42382 -0.004712 -0.016929 0.005338 12.30965 1.05123 10.93340 0.009058 0.016573 0.011644 6.73115 5.63243 4.91139 -0.003898 -0.011850 -0.009941 3.78798 9.66503 9.49619 0.001175 -0.003089 -0.002254 12.06816 5.03985 7.36749 -0.005031 0.009260 -0.011192 9.32104 10.57699 4.69143 -0.003993 0.004244 -0.008600 3.80194 11.09718 6.72762 -0.000204 -0.001053 -0.003497 12.20894 4.86815 12.14849 0.006218 0.005989 0.004659 12.56468 8.98509 10.11007 -0.002374 -0.004209 -0.001102 3.09881 6.24197 2.44641 -0.000299 0.011195 0.013133 3.32268 10.49224 0.60881 -0.000529 -0.006744 0.005405 12.28877 11.47576 12.67084 -0.001286 -0.004518 0.004574 7.78597 1.04504 10.20088 -0.004805 0.008796 0.008099 4.82354 3.82903 7.99398 0.007311 -0.012920 -0.001454 9.78655 5.74107 13.30052 -0.001824 0.013687 0.003019 6.51938 8.42359 11.41624 0.011864 -0.013265 -0.003879 10.94190 2.76836 2.64221 0.005882 -0.000414 -0.002222 11.95838 11.28749 5.08228 0.001556 0.004645 -0.010106 1.51855 1.27046 4.57007 0.007208 0.002035 0.006503 10.37290 13.31767 10.34503 -0.000436 -0.005751 -0.012732 2.27933 3.71442 11.02345 0.020155 -0.003332 0.007315 1.25947 1.01482 10.83597 0.001806 0.003824 0.000539 4.72088 4.43221 5.13227 -0.002373 -0.001309 -0.003791 8.19842 7.43893 4.88776 -0.002260 0.008925 0.003133 2.04496 8.10222 9.16543 0.007411 -0.007179 -0.000480 5.95917 10.59550 9.40097 -0.006183 0.006721 0.006672 6.21108 1.44290 3.16076 0.009343 -0.006658 0.002385 10.54662 5.66944 9.03972 0.001476 0.005314 0.008563 13.07174 4.90305 5.24320 0.005993 0.000351 -0.016289 8.79477 10.88473 6.95934 0.002217 -0.006531 0.002157 10.25342 9.68277 2.74148 -0.000090 0.003204 0.002127 1.38145 9.91450 11.92341 0.001038 0.000196 0.001667 1.04149 5.26581 0.47025 0.005248 0.002180 0.010644 5.23675 10.36234 2.41770 -0.000482 -0.001607 -0.012689 5.39897 11.62018 4.55131 0.008962 0.003646 -0.003749 2.22977 9.21027 6.20047 0.001910 0.006803 0.005615 2.08015 7.94006 4.06987 -0.009426 -0.000242 0.000619 6.51630 11.56633 6.71665 0.003819 -0.002687 -0.000381 7.53860 0.08366 7.72723 0.006686 0.001135 0.008474 3.62892 1.72787 8.50844 0.001835 0.000885 0.004688 2.60093 13.15511 7.50389 -0.002660 -0.003204 0.000077 5.40070 6.19731 9.70546 0.006287 -0.004600 -0.005590 8.96171 3.29695 11.87772 -0.006270 0.006315 0.003179 10.28601 7.69234 0.80092 -0.003429 0.005967 -0.007717 12.02925 9.42991 0.87416 -0.008123 -0.000831 -0.005531 10.17875 11.48640 11.06702 0.008148 -0.012345 0.007267 8.44026 9.74092 10.95928 0.011692 -0.001960 -0.000744 1.25109 11.84299 0.10003 -0.001459 -0.003770 -0.007002 1.81565 12.53373 2.41743 0.004401 -0.000175 -0.002505 11.08327 13.07003 3.28190 0.003844 0.003591 0.000810 10.52037 12.28041 1.01107 -0.007732 -0.001829 -0.002737 1.49848 1.83337 7.60112 0.005242 0.002632 0.004393 10.94241 12.22525 7.74224 0.006485 0.000263 -0.005915 9.83941 1.11531 11.96892 -0.002780 -0.000706 0.006503 9.16212 1.89367 0.74279 0.008382 -0.002282 0.000887 13.28773 2.67922 1.67141 0.005035 -0.004674 -0.006771 0.52048 1.85198 12.87711 -0.003442 -0.003507 -0.000562 8.98070 4.06404 1.20412 0.002144 -0.000740 0.005740 7.06355 5.24414 2.25035 0.006304 -0.005784 -0.007501 8.50513 4.14492 6.14907 -0.001927 -0.000986 -0.009611 10.40864 2.90495 5.09347 -0.010687 0.007806 0.002880 7.28541 9.09959 7.23482 -0.006856 0.001632 0.003611 3.16048 6.15839 7.17984 0.004466 0.003303 -0.002075 1.14800 10.14373 9.29222 -0.003872 0.009487 0.005493 13.45479 12.13995 9.96957 0.003413 0.002177 -0.002836 3.61484 0.32966 11.54640 -0.004250 -0.005125 -0.005954 4.78213 11.67865 11.04460 -0.009488 -0.000490 0.002939 13.25343 3.36342 11.24745 0.005218 0.007846 -0.000416 11.53336 3.42460 9.45625 0.012865 0.008977 -0.009400 1.20002 5.01109 6.92109 -0.002029 0.002949 -0.009959 2.93432 4.40653 8.57714 0.011295 -0.001222 -0.006880 11.83734 7.28506 3.74541 0.004941 -0.004003 -0.014728 9.75465 8.42746 8.24421 -0.003975 0.000092 0.005692 7.80756 10.64334 2.46997 0.000956 0.005519 0.009975 6.38209 12.53694 1.74772 0.010425 0.002565 0.009654 7.86542 1.43524 5.02141 -0.000440 -0.013127 -0.010596 9.30260 13.00368 5.75080 -0.006811 -0.001368 -0.001255 4.01123 2.70673 3.05253 0.009629 -0.001649 0.005997 2.83809 3.45108 0.97775 -0.000212 0.003625 0.002863 5.91537 1.53709 12.06402 -0.007257 -0.003303 -0.000924 7.07377 0.86219 0.63394 0.001462 -0.003888 0.001825 11.31148 6.63072 10.37690 0.004971 -0.003128 0.000003 3.79264 2.87171 12.21387 -0.005053 -0.001453 0.003497 ----------------------------------------------------------------------------------- total drift: -0.016905 -0.046924 0.010637 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.5205509604 eV energy without entropy= -1428.5695194174 energy(sigma->0) = -1428.53687378 d Force = 0.2948976E-03[ 0.233E-03, 0.357E-03] d Energy = 0.3006440E-03-0.575E-05 d Force =-0.3122687E+00[-0.312E+00,-0.312E+00] d Ewald =-0.3122693E+00 0.638E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000301 1 .order -0.000295 -0.000357 -0.000233 (g-gl).g = 0.204E-02 g.g = 0.197E-02 gl.gl = 0.165E-02 g(Force) = 0.197E-02 g(Stress)= 0.000E+00 ortho =-0.440E-04 gamma = 1.23341 trial = 0.18604 opt step = 0.53813 (harmonic = 0.53813) maximal distance =0.00160321 next E = -1428.520766 (d E = -0.00052) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.8613431E-04 (-0.1706918E-01) number of electron 692.0000031 magnetization augmentation part 29.5113711 magnetization free energy = -0.142852046833E+04 energy without entropy= -0.142856933485E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.2984176E-03 (-0.3687365E-03) number of electron 692.0000031 magnetization augmentation part 29.5114160 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9696 0.9696 free energy = -0.142852076675E+04 energy without entropy= -0.142856964750E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 3) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.1430229E-04 (-0.9989556E-05) number of electron 692.0000031 magnetization augmentation part 29.5113933 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4771 0.9844 1.9697 free energy = -0.142852075245E+04 energy without entropy= -0.142856962343E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 4) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.3074383E-06 (-0.3951545E-05) number of electron 692.0000031 magnetization augmentation part 29.5113933 magnetization free energy = -0.142852075275E+04 energy without entropy= -0.142856961296E+04 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---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 900.29908 900.29908 900.29908 Ewald -3805.97965 69.15703 -2983.18372 -190.76993 2249.56052 1110.57489 Hartree 6002.16288 9644.55559 6513.46242 -313.55626 1145.90032 193.74602 E(xc) -2772.65698 -2774.54463 -2772.29259 0.99114 5.78136 4.93290 Local -10830.93713-18440.50420-12223.19531 530.87999 -3324.48067 -1224.26617 n-local -1260.14783 -1258.76235 -1258.16345 -8.06149 -0.08140 -5.05932 augment 137.04694 139.33522 140.83451 -0.36329 2.30018 0.26592 Kinetic 11610.58094 11704.66898 11664.18960 -17.56239 -80.03590 -76.73727 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.6317488 -15.7952716 -18.0494646 1.5577857 -1.0555910 3.4569785 in kB -12.8676133 -10.3529975 -11.8305064 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4.91089 -0.009210 -0.007422 -0.005083 3.78761 9.66497 9.49672 0.001474 0.001158 -0.002505 12.06814 5.04035 7.36758 -0.002217 0.001646 -0.013019 9.32090 10.57712 4.69151 0.000305 -0.003537 -0.002200 3.80216 11.09763 6.72748 -0.003725 -0.006991 -0.007868 12.20973 4.86810 12.14946 -0.001571 -0.011861 0.005732 12.56560 8.98497 10.11061 -0.003183 -0.013755 0.005508 3.09809 6.24228 2.44700 0.004160 0.005873 0.017266 3.32254 10.49228 0.60830 0.003233 0.000605 0.009411 12.28857 11.47547 12.67110 0.004156 -0.002171 -0.013226 7.78527 1.04518 10.20117 0.011272 -0.013627 0.016837 4.82400 3.82923 7.99405 0.002013 -0.012423 -0.005899 9.78628 5.74096 13.30056 0.000826 0.014314 0.004581 6.52037 8.42357 11.41575 -0.014802 0.017710 -0.010251 10.94216 2.76838 2.64262 0.001662 -0.001854 -0.016921 11.95799 11.28765 5.08189 0.005187 0.007912 -0.007107 1.51885 1.26986 4.56909 0.007343 0.003939 0.010784 10.37320 13.31800 10.34487 -0.013619 -0.012445 -0.010235 2.28010 3.71370 11.02267 -0.004202 -0.004066 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0.004929 2.60111 13.15562 7.50412 -0.006437 -0.004544 -0.000193 5.40122 6.19778 9.70507 0.004425 -0.004134 -0.006757 8.96144 3.29660 11.87810 -0.007724 0.008640 0.002320 10.28555 7.69202 0.80086 -0.003566 0.013275 -0.014038 12.02935 9.42954 0.87461 -0.007356 0.000957 -0.005564 10.17959 11.48637 11.06683 0.008209 -0.011412 0.006874 8.44070 9.74110 10.95824 0.013269 -0.001762 0.000650 1.25066 11.84266 0.09991 -0.003089 -0.003573 -0.007646 1.81619 12.53352 2.41669 0.005023 -0.000235 -0.003510 11.08380 13.07024 3.28184 0.009477 0.001466 -0.003632 10.52007 12.28043 1.01133 -0.002385 -0.001658 -0.001478 1.49896 1.83300 7.60025 0.000430 0.000422 0.005465 10.94270 12.22543 7.74249 -0.002348 -0.006488 -0.006898 9.83896 1.11503 11.96931 -0.007219 -0.002048 0.003779 9.16250 1.89371 0.74337 0.009446 -0.003283 -0.000820 13.28826 2.67903 1.67125 0.004879 -0.005931 -0.008489 0.51994 1.85134 12.87638 -0.002896 -0.002936 -0.000084 8.98117 4.06385 1.20426 0.000934 -0.000080 0.006686 7.06354 5.24413 2.25013 0.004803 -0.004989 -0.011817 8.50439 4.14531 6.14883 -0.002019 -0.001436 -0.008155 10.40881 2.90508 5.09375 -0.013485 0.009264 0.002422 7.28509 9.09939 7.23483 -0.006625 0.002612 0.003725 3.16000 6.15881 7.18005 0.003740 0.001705 -0.002601 1.14732 10.14367 9.29230 -0.001421 0.013090 0.007075 13.45449 12.14034 9.96921 -0.001119 0.002827 -0.003281 3.61424 0.33006 11.54610 -0.004385 -0.006759 -0.006700 4.78173 11.67849 11.04505 -0.015435 0.000022 0.000740 13.25347 3.36322 11.24679 0.006141 0.008971 -0.002242 11.53354 3.42492 9.45622 0.011876 0.008506 -0.009059 1.19975 5.01110 6.92048 -0.002295 0.001720 -0.007719 2.93432 4.40653 8.57596 0.003211 -0.003784 -0.004064 11.83711 7.28480 3.74542 0.001968 -0.001480 -0.008628 9.75440 8.42734 8.24440 -0.002625 0.000881 0.002156 7.80737 10.64313 2.47035 0.002450 0.007655 0.012567 6.38227 12.53670 1.74718 0.013828 0.003223 0.015044 7.86529 1.43552 5.02093 0.000228 -0.015014 -0.009915 9.30225 13.00415 5.75143 -0.003411 -0.002459 0.001827 4.01203 2.70664 3.05277 0.009910 -0.001781 0.005670 2.83871 3.45135 0.97880 -0.005113 0.005644 0.003652 5.91511 1.53671 12.06442 -0.006475 -0.004673 -0.005712 7.07381 0.86183 0.63369 0.002444 -0.004171 0.003148 11.31193 6.63015 10.37708 0.012078 -0.000573 0.005470 3.79218 2.87136 12.21423 -0.005532 -0.000826 0.004106 ----------------------------------------------------------------------------------- total drift: -0.013048 -0.043594 0.010960 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.5207527536 eV energy without entropy= -1428.5696129622 energy(sigma->0) = -1428.53703949 d Force = 0.1726959E-03[-0.961E-04, 0.441E-03] d Energy = 0.2017932E-03-0.291E-04 d Force =-0.5914912E+00[-0.592E+00,-0.591E+00] d Ewald =-0.5914914E+00 0.209E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.1887783E-03 (-0.5562520E-02) number of electron 692.0000030 magnetization augmentation part 29.5112847 magnetization free energy = -0.142852094122E+04 energy without entropy= -0.142856979078E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.9911324E-04 (-0.1217834E-03) number of electron 692.0000030 magnetization augmentation part 29.5110316 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9604 0.9604 free energy = -0.142852104034E+04 energy without entropy= -0.142856985999E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 3) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) : 0.4546200E-05 (-0.2915094E-05) number of electron 692.0000030 magnetization augmentation part 29.5110316 magnetization free energy = -0.142852103579E+04 energy without entropy= -0.142856985351E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1266 2 -55.2138 3 -55.2326 4 -57.1466 5 -55.0744 6 -55.2800 7 -55.2967 8 -55.1817 9 -57.2206 10 -57.2418 11 -55.3382 12 -54.4199 13 -54.3000 14 -55.8521 15 -54.3551 16 -54.4696 17 -55.6653 18 -54.2425 19 -54.3423 20 -55.3910 21 -54.3960 22 -54.2340 23 -57.4089 24 -55.5186 25 -55.5146 26 -57.4516 27 -55.4180 28 -55.5238 29 -55.4888 30 -55.3397 31 -57.3843 32 -57.4330 33 -55.3067 34 -54.1094 35 -54.0591 36 -55.4181 37 -53.8670 38 -54.1303 39 -55.5633 40 -54.1278 41 -54.2943 42 -55.2427 43 -54.2551 44 -54.1139 45 -57.2934 46 -55.3195 47 -55.4008 48 -57.2874 49 -55.2688 50 -55.4717 51 -55.2408 52 -55.1866 53 -56.9296 54 -57.4825 55 -55.3599 56 -54.1939 57 -54.2817 58 -55.6864 59 -54.1660 60 -54.2602 61 -55.9642 62 -54.3694 63 -54.5450 64 -55.3865 65 -54.6555 66 -54.4986 67 -57.2017 68 -55.3770 69 -55.3801 70 -57.2690 71 -55.2214 72 -55.3241 73 -55.3684 74 -55.2995 75 -57.3090 76 -57.1602 77 -55.2908 78 -54.1529 79 -54.2078 80 -55.7358 81 -54.1213 82 -54.1732 83 -56.4329 84 -55.0125 85 -55.0159 86 -56.0296 87 -55.1688 88 -54.6056 89 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167 -38.1033 168 -37.2416 169 -37.7060 170 -37.3985 171 -37.4218 172 -37.6046 173 -37.7106 174 -38.0207 175 -37.8536 176 -38.1647 177 -38.2520 178 -37.2494 179 -37.6652 180 -37.3548 181 -37.1827 182 -37.8561 183 -38.0956 184 -38.1706 185 -37.7262 186 -38.3143 187 -38.3499 188 -37.6845 189 -37.7267 190 -37.5800 191 -37.7991 192 -36.8658 193 -37.0269 194 -37.3225 195 -37.5599 196 -39.8284 197 -36.8064 E-fermi : -0.3751 XC(G=0): -7.3706 alpha+bet : -6.2189 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9676 2.00000 2 -22.6667 2.00000 3 -22.6313 2.00000 4 -22.6193 2.00000 5 -22.6056 2.00000 6 -22.5546 2.00000 7 -22.5381 2.00000 8 -22.5170 2.00000 9 -22.4418 2.00000 10 -22.4238 2.00000 11 -22.3857 2.00000 12 -22.3728 2.00000 13 -22.3365 2.00000 14 -22.2685 2.00000 15 -22.2004 2.00000 16 -22.0846 2.00000 17 -22.0671 2.00000 18 -21.9641 2.00000 19 -21.9099 2.00000 20 -21.8711 2.00000 21 -21.8663 2.00000 22 -21.8435 2.00000 23 -21.7839 2.00000 24 -21.7160 2.00000 25 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-0.002212 0.002524 -0.003624 3.61388 0.33024 11.54589 -0.002738 -0.005188 -0.005365 4.78139 11.67840 11.04530 -0.015148 -0.000016 0.000775 13.25354 3.36318 11.24641 0.005600 0.010467 0.000307 11.53373 3.42517 9.45613 0.005009 0.007724 -0.008515 1.19958 5.01112 6.92008 -0.003608 0.000912 -0.006553 2.93434 4.40651 8.57528 0.000575 -0.004826 -0.003035 11.83700 7.28464 3.74536 -0.000278 0.000378 -0.004567 9.75424 8.42728 8.24452 -0.002579 0.001586 0.002027 7.80728 10.64307 2.47066 0.003001 0.005194 0.011671 6.38248 12.53660 1.74700 0.012476 0.002807 0.013518 7.86522 1.43556 5.02060 0.000717 -0.011460 -0.006664 9.30204 13.00439 5.75180 -0.000865 -0.003412 0.004367 4.01255 2.70658 3.05295 0.009960 -0.001633 0.006707 2.83902 3.45155 0.97941 -0.005259 0.005118 0.003816 5.91492 1.53647 12.06459 -0.007145 -0.004946 -0.004852 7.07385 0.86160 0.63357 0.000085 -0.002879 0.003957 11.31228 6.62983 10.37722 0.014004 -0.000434 0.007584 3.79189 2.87116 12.21445 -0.005483 -0.000968 0.004582 ----------------------------------------------------------------------------------- total drift: -0.006397 -0.042243 0.015314 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.5210357914 eV energy without entropy= -1428.5698535147 energy(sigma->0) = -1428.53730837 d Force = 0.2666904E-03[ 0.218E-03, 0.315E-03] d Energy = 0.2830379E-03-0.163E-04 d Force = 0.9949233E-01[ 0.995E-01, 0.995E-01] d Ewald = 0.9949312E-01-0.796E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000283 1 .order -0.000267 -0.000315 -0.000218 (g-gl).g = 0.238E-02 g.g = 0.228E-02 gl.gl = 0.197E-02 g(Force) = 0.228E-02 g(Stress)= 0.000E+00 ortho =-0.273E-03 gamma = 1.20779 trial = 0.16126 opt step = 0.52651 (harmonic = 0.52651) maximal distance =0.00198726 next E = -1428.521267 (d E = -0.00051) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.2832335E-03 (-0.2828653E-01) number of electron 692.0000028 magnetization augmentation part 29.5107827 magnetization free energy = -0.142852075710E+04 energy without entropy= -0.142856951113E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.4869293E-03 (-0.6053313E-03) number of electron 692.0000028 magnetization augmentation part 29.5103290 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9750 0.9750 free energy = -0.142852124403E+04 energy without entropy= -0.142856994335E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 3) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.2276198E-04 (-0.1590737E-04) number of electron 692.0000028 magnetization augmentation part 29.5105008 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5027 0.9755 2.0298 free energy = -0.142852122127E+04 energy without entropy= -0.142856991084E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 4) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.2050852E-05 (-0.6598297E-05) number of electron 692.0000028 magnetization augmentation part 29.5105008 magnetization free energy = -0.142852122332E+04 energy without entropy= -0.142856984022E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1238 2 -55.2127 3 -55.2320 4 -57.1464 5 -55.0748 6 -55.2799 7 -55.2967 8 -55.1814 9 -57.2210 10 -57.2412 11 -55.3378 12 -54.4197 13 -54.3001 14 -55.8524 15 -54.3549 16 -54.4695 17 -55.6660 18 -54.2428 19 -54.3427 20 -55.3918 21 -54.3962 22 -54.2345 23 -57.4082 24 -55.5183 25 -55.5144 26 -57.4513 27 -55.4181 28 -55.5238 29 -55.4891 30 -55.3396 31 -57.3833 32 -57.4315 33 -55.3073 34 -54.1095 35 -54.0592 36 -55.4186 37 -53.8667 38 -54.1304 39 -55.5625 40 -54.1266 41 -54.2937 42 -55.2418 43 -54.2545 44 -54.1134 45 -57.2936 46 -55.3204 47 -55.4017 48 -57.2867 49 -55.2693 50 -55.4729 51 -55.2414 52 -55.1871 53 -56.9302 54 -57.4839 55 -55.3601 56 -54.1939 57 -54.2811 58 -55.6862 59 -54.1658 60 -54.2597 61 -55.9648 62 -54.3696 63 -54.5450 64 -55.3873 65 -54.6561 66 -54.4994 67 -57.2032 68 -55.3785 69 -55.3816 70 -57.2703 71 -55.2224 72 -55.3255 73 -55.3690 74 -55.2996 75 -57.3090 76 -57.1624 77 -55.2926 78 -54.1540 79 -54.2086 80 -55.7370 81 -54.1221 82 -54.1746 83 -56.4332 84 -55.0131 85 -55.0154 86 -56.0285 87 -55.1699 88 -54.6060 89 -57.8557 90 -55.5859 91 -55.5936 92 -57.7061 93 -55.4009 94 -55.4284 95 -55.4090 96 -55.3882 97 -57.3346 98 -57.2804 99 -55.4366 100 -54.5311 101 -54.4174 102 -55.8486 103 -54.2982 104 -54.5079 105 -55.4458 106 -53.7725 107 -53.8355 108 -53.6431 109 -53.9654 110 -54.0307 111 -70.2490 112 -70.5990 113 -70.8937 114 -70.8527 115 -70.6741 116 -70.5556 117 -70.5814 118 -70.6812 119 -71.1743 120 -70.7834 121 -77.2430 122 -75.8168 123 -75.7940 124 -75.9229 125 -75.9787 126 -76.8486 127 -76.0779 128 -76.1727 129 -76.1255 130 -76.1342 131 -77.2915 132 -76.0755 133 -75.9209 134 -75.5147 135 -75.7350 136 -77.1825 137 -75.8338 138 -76.0053 139 -75.9954 140 -75.8713 141 -77.1129 142 -76.6747 143 -76.4308 144 -76.0473 145 -75.9708 146 -37.9372 147 -38.0879 148 -37.6013 149 -37.6122 150 -37.7362 151 -37.7461 152 -37.4631 153 -37.4879 154 -37.7320 155 -37.6363 156 -38.3895 157 -38.1986 158 -37.2628 159 -37.3948 160 -36.9443 161 -37.2648 162 -37.3171 163 -37.4056 164 -37.5576 165 -37.4208 166 -38.2710 167 -38.1046 168 -37.2436 169 -37.7076 170 -37.3996 171 -37.4223 172 -37.6059 173 -37.7131 174 -38.0223 175 -37.8553 176 -38.1657 177 -38.2535 178 -37.2517 179 -37.6670 180 -37.3574 181 -37.1845 182 -37.8584 183 -38.1008 184 -38.1708 185 -37.7248 186 -38.3117 187 -38.3493 188 -37.6852 189 -37.7277 190 -37.5811 191 -37.8008 192 -36.8658 193 -37.0268 194 -37.3208 195 -37.5581 196 -39.8251 197 -36.8064 E-fermi : -0.3742 XC(G=0): -7.3705 alpha+bet : -6.2189 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9686 2.00000 2 -22.6693 2.00000 3 -22.6303 2.00000 4 -22.6189 2.00000 5 -22.6052 2.00000 6 -22.5530 2.00000 7 -22.5377 2.00000 8 -22.5146 2.00000 9 -22.4467 2.00000 10 -22.4235 2.00000 11 -22.3815 2.00000 12 -22.3717 2.00000 13 -22.3339 2.00000 14 -22.2711 2.00000 15 -22.1990 2.00000 16 -22.0807 2.00000 17 -22.0636 2.00000 18 -21.9589 2.00000 19 -21.9092 2.00000 20 -21.8696 2.00000 21 -21.8637 2.00000 22 -21.8402 2.00000 23 -21.7819 2.00000 24 -21.7156 2.00000 25 -21.4639 2.00000 26 -20.2586 2.00000 27 -19.9286 2.00000 28 -19.8625 2.00000 29 -19.8522 2.00000 30 -19.7584 2.00000 31 -19.7207 2.00000 32 -19.7080 2.00000 33 -19.6852 2.00000 34 -19.6396 2.00000 35 -19.3555 2.00000 36 -18.1430 2.00000 37 -18.0787 2.00000 38 -17.9569 2.00000 39 -17.9208 2.00000 40 -17.7279 2.00000 41 -17.2632 2.00000 42 -17.1146 2.00000 43 -17.0959 2.00000 44 -16.9542 2.00000 45 -16.8825 2.00000 46 -16.8265 2.00000 47 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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 10.143 13.486 -0.001 -0.002 -0.003 0.004 0.007 0.011 13.486 17.932 -0.001 -0.003 -0.004 0.006 0.009 0.015 -0.001 -0.001 -4.303 0.005 -0.003 8.420 -0.008 0.004 -0.002 -0.003 0.005 -4.290 0.002 -0.008 8.399 -0.004 -0.003 -0.004 -0.003 0.002 -4.288 0.004 -0.004 8.395 0.004 0.006 8.420 -0.008 0.004 -18.609 0.013 -0.004 0.007 0.009 -0.008 8.399 -0.004 0.013 -18.577 0.011 0.011 0.015 0.004 -0.004 8.395 -0.004 0.011 -18.568 total augmentation occupancy for first ion, spin component: 1 9.121 -4.355 -0.449 -0.030 -0.313 -0.105 -0.003 -0.070 -4.355 2.231 0.284 0.051 0.240 0.067 0.003 0.045 -0.449 0.284 1.884 -0.200 0.248 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 0.248 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 0.045 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 900.29908 900.29908 900.29908 Ewald -3809.17123 68.34762 -2979.50772 -188.35351 2248.57967 1113.84613 Hartree 6000.71047 9643.91182 6515.32307 -311.93986 1145.19824 195.82567 E(xc) -2772.66381 -2774.54420 -2772.28181 0.99422 5.77921 4.93462 Local -10826.57620-18439.10497-12228.48384 526.91925 -3322.75497 -1229.54107 n-local -1260.12540 -1258.74796 -1258.16800 -8.06369 -0.07652 -5.09411 augment 137.04414 139.33163 140.82514 -0.36429 2.29901 0.26743 Kinetic 11610.79107 11704.74044 11663.92756 -17.61152 -80.04778 -76.57535 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.6918879 -15.7665485 -18.0665131 1.5806110 -1.0231423 3.6633285 in kB -12.9070314 -10.3341710 -11.8416808 1.0360102 -0.6706178 2.4011256 external PRESSURE = -11.6942944 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2444.40 direct lattice vectors reciprocal lattice vectors 13.470739210 0.000000000 0.033676850 0.074235440 0.000000000 -0.000185589 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.033676850 0.000000000 13.470739210 -0.000185589 0.000000000 0.074235440 length of vectors 13.470781306 13.470739210 13.470781306 0.074235672 0.074234976 0.074235672 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- 12.63620 5.98980 11.90607 -0.017941 -0.020087 -0.005766 0.32981 6.68854 12.47279 0.003464 -0.004329 0.000765 0.41683 7.96335 11.89543 0.001318 0.000115 -0.003014 12.81003 8.07837 10.89611 -0.019153 -0.025917 0.000258 1.33972 8.90696 12.33182 -0.003763 -0.010180 -0.000598 2.15172 8.48997 13.37962 0.004954 0.000323 0.003544 2.04406 7.20616 0.46878 -0.003852 0.003880 -0.007837 1.13702 6.25334 0.02106 -0.002222 0.002134 -0.003704 2.89545 7.17465 1.68472 0.005921 0.003054 0.004793 3.01359 9.31953 0.74958 0.008516 0.002873 -0.001402 3.66217 9.06914 3.11617 0.010539 0.003665 -0.003869 4.59894 10.09114 3.25672 0.014244 0.011358 -0.006393 4.68930 10.80173 4.45521 -0.000536 0.001242 -0.000443 3.83691 10.46995 5.50626 0.008237 0.014149 0.008342 2.90684 9.43090 5.37418 -0.004552 0.006695 0.016733 2.81985 8.73166 4.18451 -0.010006 -0.009084 -0.008749 4.48477 12.27234 7.02731 0.000753 -0.013464 -0.001324 5.87290 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3.74522 -0.005608 0.004995 0.005668 9.75388 8.42715 8.24479 -0.002597 0.003346 0.002243 7.80709 10.64295 2.47136 0.004555 -0.000137 0.009695 6.38295 12.53636 1.74659 0.009162 0.001780 0.010120 7.86506 1.43566 5.01983 0.001805 -0.003028 0.000982 9.30154 13.00494 5.75263 0.005507 -0.005511 0.010445 4.01372 2.70644 3.05335 0.009510 -0.001050 0.009550 2.83970 3.45199 0.98079 -0.005579 0.003828 0.004006 5.91449 1.53592 12.06499 -0.008583 -0.004763 -0.002416 7.07395 0.86108 0.63331 -0.004907 0.000453 0.005658 11.31306 6.62910 10.37754 0.019873 0.000621 0.013037 3.79122 2.87071 12.21497 -0.004782 -0.000930 0.005835 ----------------------------------------------------------------------------------- total drift: -0.005488 -0.048539 0.014194 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.5212233223 eV energy without entropy= -1428.5698402188 energy(sigma->0) = -1428.53742895 d Force = 0.1308051E-03[-0.233E-03, 0.495E-03] d Energy = 0.1875309E-03-0.567E-04 d Force = 0.2254375E+00[ 0.226E+00, 0.225E+00] d Ewald = 0.2254380E+00-0.564E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.3521996E-04 (-0.2889729E-02) number of electron 692.0000029 magnetization augmentation part 29.5106493 magnetization free energy = -0.142852118605E+04 energy without entropy= -0.142856982611E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 2) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.4967325E-04 (-0.6270097E-04) number of electron 692.0000029 magnetization augmentation part 29.5107768 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9245 0.9245 free energy = -0.142852123572E+04 energy without entropy= -0.142856986986E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 3) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) : 0.3509449E-05 (-0.1445806E-05) number of electron 692.0000029 magnetization augmentation part 29.5107768 magnetization free energy = -0.142852123222E+04 energy without entropy= -0.142856986319E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1248 2 -55.2129 3 -55.2320 4 -57.1467 5 -55.0745 6 -55.2798 7 -55.2966 8 -55.1813 9 -57.2208 10 -57.2413 11 -55.3383 12 -54.4201 13 -54.3003 14 -55.8526 15 -54.3554 16 -54.4698 17 -55.6661 18 -54.2431 19 -54.3428 20 -55.3918 21 -54.3965 22 -54.2347 23 -57.4082 24 -55.5182 25 -55.5142 26 -57.4513 27 -55.4178 28 -55.5236 29 -55.4887 30 -55.3394 31 -57.3833 32 -57.4317 33 -55.3065 34 -54.1091 35 -54.0587 36 -55.4178 37 -53.8664 38 -54.1299 39 -55.5622 40 -54.1267 41 -54.2935 42 -55.2417 43 -54.2544 44 -54.1131 45 -57.2934 46 -55.3202 47 -55.4016 48 -57.2869 49 -55.2694 50 -55.4726 51 -55.2415 52 -55.1871 53 -56.9300 54 -57.4837 55 -55.3596 56 -54.1935 57 -54.2810 58 -55.6859 59 -54.1655 60 -54.2596 61 -55.9644 62 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is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 900.29908 900.29908 900.29908 Ewald -3808.46201 68.52765 -2980.32475 -188.89077 2248.79771 1113.11932 Hartree 6001.03907 9644.03153 6514.89345 -312.30286 1145.35183 195.36163 E(xc) -2772.66266 -2774.54476 -2772.28500 0.99355 5.77991 4.93404 Local -10827.55637-18439.39255-12227.28809 527.79939 -3323.13796 -1228.36219 n-local -1260.13003 -1258.74737 -1258.16635 -8.06333 -0.07597 -5.08526 augment 137.04471 139.33229 140.82708 -0.36367 2.29954 0.26725 Kinetic 11610.74260 11704.72496 11663.98146 -17.59629 -80.04779 -76.60532 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.6855980 -15.7691610 -18.0631190 1.5760137 -1.0327366 3.6294734 in kB -12.9029087 -10.3358833 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9.66543 3.94915 -0.005214 0.004336 0.000745 8.62483 11.69491 4.17020 -0.007671 0.011559 -0.009167 7.83026 11.58181 3.02435 0.002472 0.003270 0.004253 7.03712 12.65291 2.60989 0.009087 0.006198 0.014523 7.04019 0.37097 3.35505 0.006377 -0.018334 -0.001320 7.87879 0.49773 4.46833 0.000848 -0.010633 -0.005990 8.67136 12.90787 4.87090 -0.005208 -0.005521 -0.013908 5.58898 1.72747 1.95889 0.006017 -0.003787 -0.005808 4.40103 2.45607 2.06477 -0.006509 0.008797 0.013827 3.75711 2.86721 0.90066 0.002815 -0.001173 -0.009308 4.31193 2.54620 13.11411 0.009847 -0.008539 0.010510 5.49615 1.81341 13.03246 -0.007372 0.001872 0.004808 6.13700 1.41101 0.71410 0.001899 -0.002085 -0.021360 12.09771 6.88115 10.98756 0.003847 0.009175 -0.001123 3.39567 8.49337 1.84271 0.006876 0.007525 0.014832 6.20862 2.14897 8.85235 -0.002275 -0.007895 -0.002919 8.43351 7.44310 12.38065 -0.000227 -0.013485 -0.005091 13.39881 13.01764 4.42335 -0.000754 -0.013922 -0.006249 12.31001 1.05197 10.93334 0.000884 -0.001599 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-0.010943 -0.005878 -0.027217 1.26001 1.01518 10.83425 -0.002212 0.011848 0.002865 4.71920 4.43213 5.13256 -0.006452 -0.001547 -0.004772 8.19797 7.43826 4.88686 -0.026328 -0.002328 0.016048 2.04451 8.10180 9.16700 0.008479 -0.005714 -0.001264 5.95811 10.59624 9.40134 -0.007519 0.004988 0.005607 6.21281 1.44264 3.16075 -0.003538 0.009756 0.001958 10.54779 5.67110 9.04129 0.005227 -0.001434 0.004839 13.07177 4.90284 5.24302 -0.003950 0.004579 -0.004654 8.79482 10.88442 6.96041 -0.002439 0.000903 0.000366 10.25444 9.68250 2.74159 -0.003774 0.008377 -0.000123 1.38175 9.91460 11.92387 -0.000036 -0.007121 0.003581 1.04179 5.26547 0.47217 0.004394 0.004630 0.008821 5.23539 10.36145 2.41649 -0.008216 -0.005047 -0.000941 5.40096 11.61965 4.54954 0.002573 0.001636 0.000112 2.23065 9.21137 6.20074 -0.002382 0.007595 0.011248 2.07848 7.94113 4.07083 -0.006459 0.002860 0.002476 6.51667 11.56698 6.71672 -0.002921 -0.000033 0.001450 7.53934 0.08276 7.72898 -0.002867 0.002950 0.007492 3.62986 1.72775 8.50940 -0.000244 0.004694 0.006068 2.60123 13.15626 7.50443 -0.005348 -0.004489 -0.000578 5.40203 6.19837 9.70440 0.006932 -0.005442 -0.004861 8.96092 3.29628 11.87869 -0.007826 0.009511 0.002186 10.28483 7.69183 0.80049 -0.002987 0.013144 -0.012838 12.02934 9.42905 0.87513 -0.004326 0.003015 -0.003275 10.18093 11.48611 11.06668 0.007253 0.001183 -0.003584 8.44158 9.74130 10.95680 0.007452 -0.002409 -0.003823 1.24999 11.84213 0.09959 -0.002693 -0.003999 -0.009395 1.81706 12.53322 2.41558 0.001401 -0.000344 -0.004237 11.08473 13.07056 3.28167 0.011376 -0.000047 -0.006343 10.51959 12.28042 1.01166 0.008880 -0.001282 0.000533 1.49964 1.83248 7.59913 0.000515 0.001883 0.004039 10.94307 12.22556 7.74271 -0.007122 -0.008635 -0.007277 9.83820 1.11460 11.96994 -0.015806 -0.005949 -0.004554 9.16322 1.89370 0.74416 -0.003080 -0.004946 0.001986 13.28911 2.67866 1.67086 0.007059 -0.005499 -0.004760 0.51914 1.85038 12.87536 0.003375 -0.001345 0.001529 8.98186 4.06357 1.20460 0.000634 0.001491 -0.004334 7.06361 5.24401 2.24960 -0.002216 -0.000298 -0.018200 8.50330 4.14582 6.14834 -0.001495 -0.002361 0.000031 10.40877 2.90544 5.09419 -0.010966 0.007103 0.005665 7.28451 9.09915 7.23492 -0.003692 0.005250 0.003207 3.15941 6.15943 7.18028 -0.001989 -0.001713 -0.002282 1.14634 10.14384 9.29256 -0.003020 0.007235 0.003767 13.45405 12.14093 9.96863 -0.004626 0.002076 -0.004083 3.61332 0.33050 11.54556 -0.000021 -0.002843 -0.003214 4.78086 11.67826 11.04569 -0.015229 0.000030 0.000425 13.25365 3.36311 11.24582 0.004781 0.012772 0.004408 11.53403 3.42555 9.45600 -0.006209 0.006332 -0.007307 1.19932 5.01115 6.91946 -0.005459 -0.000099 -0.004557 2.93438 4.40647 8.57423 -0.003106 -0.005944 -0.001339 11.83684 7.28440 3.74527 -0.004080 0.003568 0.002570 9.75399 8.42719 8.24470 -0.002697 0.002813 0.002309 7.80715 10.64299 2.47114 0.004084 0.001445 0.010238 6.38280 12.53644 1.74673 0.010183 0.002128 0.011025 7.86511 1.43563 5.02008 0.001410 -0.005511 -0.001463 9.30170 13.00477 5.75236 0.003687 -0.004822 0.008804 4.01334 2.70649 3.05322 0.009648 -0.001232 0.008622 2.83948 3.45185 0.98035 -0.005470 0.004280 0.003898 5.91463 1.53609 12.06486 -0.008193 -0.004735 -0.003139 7.07392 0.86125 0.63339 -0.003403 -0.000613 0.005041 11.31281 6.62933 10.37744 0.018350 0.000192 0.011454 3.79143 2.87086 12.21480 -0.004849 -0.001007 0.005617 ----------------------------------------------------------------------------------- total drift: -0.002877 -0.046726 0.023037 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.5212322153 eV energy without entropy= -1428.5698631893 energy(sigma->0) = -1428.53744254 d Force = 0.2516818E-04[-0.244E-04, 0.747E-04] d Energy = 0.8892988E-05 0.163E-04 d Force =-0.7222671E-01[-0.722E-01,-0.722E-01] d Ewald =-0.7222654E-01-0.170E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2169555E-03 (-0.2878295E-02) number of electron 692.0000030 magnetization augmentation part 29.5109895 magnetization free energy = -0.142852145268E+04 energy without entropy= -0.142857016398E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.5674150E-04 (-0.6921039E-04) number of electron 692.0000030 magnetization augmentation part 29.5109608 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9035 0.9035 free energy = -0.142852150942E+04 energy without entropy= -0.142857022094E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 3) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) : 0.4037349E-05 (-0.1634542E-05) number of electron 692.0000030 magnetization augmentation part 29.5109608 magnetization free energy = -0.142852150538E+04 energy without entropy= -0.142857023843E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1256 2 -55.2133 3 -55.2322 4 -57.1462 5 -55.0748 6 -55.2802 7 -55.2971 8 -55.1820 9 -57.2208 10 -57.2414 11 -55.3377 12 -54.4197 13 -54.3003 14 -55.8526 15 -54.3549 16 -54.4697 17 -55.6659 18 -54.2428 19 -54.3427 20 -55.3914 21 -54.3961 22 -54.2345 23 -57.4083 24 -55.5185 25 -55.5148 26 -57.4515 27 -55.4181 28 -55.5237 29 -55.4891 30 -55.3396 31 -57.3837 32 -57.4316 33 -55.3066 34 -54.1089 35 -54.0590 36 -55.4174 37 -53.8664 38 -54.1302 39 -55.5622 40 -54.1271 41 -54.2942 42 -55.2423 43 -54.2545 44 -54.1137 45 -57.2935 46 -55.3200 47 -55.4013 48 -57.2871 49 -55.2694 50 -55.4726 51 -55.2410 52 -55.1869 53 -56.9298 54 -57.4828 55 -55.3593 56 -54.1937 57 -54.2805 58 -55.6862 59 -54.1654 60 -54.2592 61 -55.9644 62 -54.3691 63 -54.5449 64 -55.3870 65 -54.6556 66 -54.4990 67 -57.2028 68 -55.3779 69 -55.3807 70 -57.2700 71 -55.2219 72 -55.3251 73 -55.3688 74 -55.2996 75 -57.3092 76 -57.1617 77 -55.2925 78 -54.1543 79 -54.2092 80 -55.7369 81 -54.1223 82 -54.1743 83 -56.4333 84 -55.0116 85 -55.0152 86 -56.0289 87 -55.1692 88 -54.6058 89 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167 -38.1021 168 -37.2405 169 -37.7068 170 -37.3978 171 -37.4215 172 -37.6051 173 -37.7110 174 -38.0206 175 -37.8536 176 -38.1660 177 -38.2538 178 -37.2524 179 -37.6666 180 -37.3574 181 -37.1855 182 -37.8581 183 -38.1004 184 -38.1702 185 -37.7259 186 -38.3123 187 -38.3499 188 -37.6853 189 -37.7272 190 -37.5804 191 -37.7986 192 -36.8674 193 -37.0256 194 -37.3198 195 -37.5591 196 -39.8270 197 -36.8048 E-fermi : -0.3746 XC(G=0): -7.3705 alpha+bet : -6.2189 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9677 2.00000 2 -22.6693 2.00000 3 -22.6315 2.00000 4 -22.6202 2.00000 5 -22.6057 2.00000 6 -22.5539 2.00000 7 -22.5361 2.00000 8 -22.5146 2.00000 9 -22.4445 2.00000 10 -22.4231 2.00000 11 -22.3845 2.00000 12 -22.3726 2.00000 13 -22.3351 2.00000 14 -22.2673 2.00000 15 -22.2001 2.00000 16 -22.0832 2.00000 17 -22.0651 2.00000 18 -21.9595 2.00000 19 -21.9094 2.00000 20 -21.8706 2.00000 21 -21.8649 2.00000 22 -21.8423 2.00000 23 -21.7828 2.00000 24 -21.7159 2.00000 25 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-0.005864 5.58916 1.72737 1.95884 0.001419 -0.000352 -0.001120 4.40118 2.45608 2.06501 -0.001512 0.005517 0.003494 3.75722 2.86716 0.90080 -0.000661 0.001317 -0.000220 4.31190 2.54601 13.11434 0.003377 -0.004671 0.004953 5.49597 1.81327 13.03265 -0.001874 -0.002047 -0.005307 6.13701 1.41086 0.71398 0.002686 -0.002829 -0.012797 12.09795 6.88109 10.98772 0.000884 0.003161 0.000069 3.39556 8.49353 1.84291 0.003944 0.000288 0.007123 6.20858 2.14901 8.85238 0.003189 -0.002785 0.002467 8.43364 7.44298 12.38055 0.000993 -0.005879 -0.005306 13.39882 13.01736 4.42323 0.004065 -0.007822 -0.005872 12.31009 1.05209 10.93307 -0.003710 -0.002244 -0.016567 6.72953 5.63202 4.91000 -0.013089 0.002771 0.005194 3.78700 9.66496 9.49758 0.002490 0.002031 -0.004381 12.06813 5.04104 7.36750 -0.000243 -0.012480 0.003791 9.32070 10.57720 4.69166 -0.003311 0.001290 0.002665 3.80244 11.09823 6.72698 -0.001893 0.001878 -0.001215 12.21113 4.86775 12.15134 0.001407 -0.002404 0.003718 12.56707 8.98441 10.11162 -0.005959 -0.003403 -0.004285 3.09695 6.24303 2.44862 -0.000352 0.009060 0.012425 3.32236 10.49222 0.60776 0.000970 -0.007826 0.009267 12.28843 11.47494 12.67105 0.009963 0.003262 -0.008848 7.78424 1.04523 10.20216 -0.000955 0.003312 0.011619 4.82480 3.82924 7.99389 -0.003069 -0.002320 -0.010000 9.78587 5.74120 13.30081 0.008008 0.004791 0.008798 6.52174 8.42391 11.41458 0.001145 -0.004043 -0.008238 10.94264 2.76838 2.64281 -0.001811 0.001705 -0.004765 11.95735 11.28800 5.08095 -0.003297 -0.001784 -0.004426 1.51953 1.26887 4.56780 -0.000184 -0.004670 0.012163 10.37342 13.31824 10.34421 0.000387 -0.004551 -0.012094 2.28121 3.71229 11.02062 0.007688 -0.004266 -0.005470 1.26006 1.01538 10.83405 -0.001360 0.005381 0.003258 4.71888 4.43207 5.13253 -0.004517 0.001554 -0.003833 8.19766 7.43818 4.88691 -0.009280 0.004558 0.007313 2.04450 8.10164 9.16721 0.007678 -0.005252 -0.000314 5.95788 10.59641 9.40146 -0.005726 0.003784 0.003754 6.21302 1.44270 3.16079 -0.000982 0.004692 -0.000666 10.54800 5.67131 9.04159 0.007558 0.000734 -0.001269 13.07168 4.90290 5.24298 -0.005450 0.005118 -0.002769 8.79477 10.88442 6.96062 -0.000675 -0.000311 -0.005265 10.25454 9.68256 2.74156 -0.005199 0.009365 0.004510 1.38179 9.91453 11.92397 -0.000423 -0.008205 0.003612 1.04189 5.26547 0.47255 0.004025 0.005909 0.007832 5.23511 10.36127 2.41630 -0.005952 -0.003234 -0.002033 5.40128 11.61961 4.54930 -0.000162 -0.000407 0.000768 2.23075 9.21161 6.20091 -0.003544 0.007649 0.012537 2.07817 7.94131 4.07099 -0.006950 0.002283 0.001994 6.51670 11.56707 6.71675 -0.001322 -0.001756 0.000775 7.53942 0.08268 7.72932 -0.000425 0.002913 0.007353 3.62999 1.72778 8.50960 -0.002027 0.007350 0.007456 2.60120 13.15636 7.50450 -0.005113 -0.004566 -0.000750 5.40229 6.19845 9.70419 0.007370 -0.005060 -0.004556 8.96072 3.29630 11.87884 -0.005180 0.007627 0.003969 10.28463 7.69192 0.80027 -0.002555 0.010767 -0.010225 12.02930 9.42896 0.87522 -0.007374 0.002945 -0.005990 10.18132 11.48606 11.06661 0.006971 -0.001225 -0.002259 8.44186 9.74133 10.95643 0.008392 -0.003727 -0.002338 1.24981 11.84197 0.09942 0.001702 -0.004865 -0.012020 1.81727 12.53315 2.41528 -0.001412 -0.000187 -0.003278 11.08506 13.07064 3.28157 0.006116 0.001553 -0.002196 10.51957 12.28040 1.01175 0.004465 -0.001489 -0.001091 1.49980 1.83238 7.59891 0.002727 0.003672 0.003566 10.94308 12.22551 7.74269 -0.002512 -0.004534 -0.007265 9.83785 1.11444 11.97004 -0.009277 -0.003496 -0.000542 9.16336 1.89365 0.74437 -0.003973 -0.005252 0.002433 13.28938 2.67852 1.67071 0.003943 -0.006404 -0.005628 0.51899 1.85014 12.87514 0.003665 -0.000499 0.003487 8.98202 4.06352 1.20463 0.000505 0.001652 -0.004341 7.06361 5.24398 2.24929 0.000205 -0.002306 -0.014547 8.50303 4.14592 6.14822 -0.000082 -0.003359 -0.001764 10.40865 2.90559 5.09435 -0.012113 0.007953 0.004285 7.28434 9.09915 7.23497 -0.001847 0.006342 0.002953 3.15925 6.15955 7.18031 -0.003362 -0.002491 -0.002281 1.14608 10.14395 9.29266 -0.003364 0.004462 0.002626 13.45390 12.14109 9.96845 -0.002454 0.000941 -0.004023 3.61310 0.33057 11.54540 0.001195 -0.002073 -0.002193 4.78050 11.67821 11.04584 -0.010402 -0.000086 0.002074 13.25374 3.36322 11.24564 0.004782 0.013082 0.007278 11.53409 3.42576 9.45587 -0.010272 0.005032 -0.005951 1.19916 5.01116 6.91918 -0.005598 -0.001345 -0.002598 2.93436 4.40639 8.57381 -0.001654 -0.005636 -0.002181 11.83673 7.28434 3.74526 -0.004349 0.004003 0.002994 9.75387 8.42719 8.24479 -0.002351 0.002582 0.002778 7.80714 10.64297 2.47142 0.004112 0.000037 0.009247 6.38302 12.53639 1.74673 0.009667 0.002190 0.010784 7.86509 1.43559 5.01986 0.001690 -0.005410 -0.000762 9.30161 13.00486 5.75267 0.000759 -0.006243 0.003681 4.01375 2.70644 3.05342 0.007874 0.000178 0.012426 2.83961 3.45201 0.98075 -0.002733 0.002205 0.002415 5.91443 1.53590 12.06494 -0.009994 -0.003908 -0.000623 7.07391 0.86111 0.63337 -0.002980 -0.000880 0.003805 11.31320 6.62914 10.37764 0.014134 -0.000184 0.008280 3.79121 2.87073 12.21499 -0.002299 -0.002720 0.008945 ----------------------------------------------------------------------------------- total drift: -0.009002 -0.047711 0.015301 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.5215053844 eV energy without entropy= -1428.5702384269 energy(sigma->0) = -1428.53774973 d Force = 0.2755637E-03[ 0.208E-03, 0.343E-03] d Energy = 0.2731691E-03 0.239E-05 d Force =-0.3345090E+00[-0.335E+00,-0.334E+00] d Ewald =-0.3345094E+00 0.412E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000273 1 .order -0.000276 -0.000343 -0.000208 (g-gl).g = 0.104E-02 g.g = 0.153E-02 gl.gl = 0.228E-02 g(Force) = 0.153E-02 g(Stress)= 0.000E+00 ortho = 0.208E-03 gamma = 0.45585 trial = 0.21091 opt step = 0.53851 (harmonic = 0.53851) maximal distance =0.00113753 next E = -1428.521670 (d E = -0.00044) -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation volume of typ 1: 8.6 % volume of typ 2: 0.7 % volume of typ 3: 1.7 % volume of typ 4: 0.3 % total charge # of ion s p d tot ------------------------------------------ 1 0.697 1.453 0.093 2.244 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 1.508 0.038 2.245 7 0.699 1.506 0.037 2.243 8 0.696 1.489 0.033 2.218 9 0.697 1.443 0.091 2.231 10 0.698 1.441 0.090 2.230 11 0.682 1.489 0.047 2.218 12 0.696 1.494 0.033 2.223 13 0.692 1.510 0.032 2.234 14 0.688 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 2.201 18 0.696 1.504 0.032 2.232 19 0.695 1.494 0.032 2.222 20 0.683 1.488 0.046 2.217 21 0.697 1.502 0.033 2.232 22 0.699 1.513 0.033 2.245 23 0.698 1.444 0.091 2.233 24 0.700 1.505 0.038 2.242 25 0.700 1.511 0.038 2.248 26 0.698 1.451 0.092 2.241 27 0.696 1.492 0.033 2.220 28 0.700 1.507 0.038 2.245 29 0.701 1.510 0.038 2.249 30 0.697 1.491 0.033 2.220 31 0.698 1.448 0.091 2.237 32 0.696 1.442 0.090 2.229 33 0.682 1.479 0.046 2.207 34 0.696 1.501 0.033 2.231 35 0.697 1.508 0.033 2.238 36 0.689 1.453 0.054 2.196 37 0.698 1.506 0.032 2.236 38 0.694 1.495 0.032 2.222 39 0.689 1.451 0.055 2.195 40 0.694 1.499 0.031 2.225 41 0.694 1.489 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 0.697 1.497 0.037 2.231 48 0.695 1.433 0.090 2.219 49 0.694 1.491 0.033 2.218 50 0.698 1.494 0.037 2.228 51 0.703 1.519 0.039 2.261 52 0.697 1.496 0.033 2.226 53 0.696 1.459 0.093 2.248 54 0.657 1.365 0.059 2.081 55 0.680 1.473 0.045 2.199 56 0.695 1.497 0.032 2.224 57 0.693 1.507 0.032 2.232 58 0.686 1.452 0.055 2.193 59 0.695 1.502 0.032 2.229 60 0.694 1.495 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 2.218 64 0.680 1.484 0.046 2.210 65 0.696 1.492 0.033 2.222 66 0.694 1.504 0.032 2.231 67 0.696 1.432 0.090 2.219 68 0.697 1.493 0.036 2.227 69 0.700 1.509 0.038 2.246 70 0.700 1.452 0.092 2.245 71 0.697 1.494 0.033 2.224 72 0.702 1.511 0.038 2.251 73 0.698 1.506 0.037 2.242 74 0.695 1.484 0.033 2.212 75 0.695 1.437 0.089 2.221 76 0.697 1.443 0.091 2.231 77 0.681 1.478 0.045 2.204 78 0.697 1.503 0.033 2.232 79 0.694 1.511 0.033 2.238 80 0.685 1.445 0.053 2.183 81 0.695 1.501 0.032 2.228 82 0.695 1.490 0.032 2.217 83 0.703 1.435 0.076 2.214 84 0.674 1.494 0.031 2.200 85 0.696 1.477 0.031 2.204 86 0.683 1.483 0.047 2.213 87 0.702 1.480 0.033 2.215 88 0.704 1.502 0.031 2.237 89 0.700 1.444 0.090 2.233 90 0.700 1.518 0.038 2.256 91 0.697 1.504 0.037 2.239 92 0.698 1.435 0.090 2.223 93 0.695 1.486 0.033 2.214 94 0.701 1.501 0.037 2.239 95 0.703 1.513 0.038 2.254 96 0.697 1.496 0.033 2.226 97 0.698 1.449 0.091 2.239 98 0.699 1.442 0.092 2.233 99 0.681 1.491 0.047 2.219 100 0.695 1.492 0.033 2.220 101 0.691 1.504 0.032 2.227 102 0.687 1.454 0.057 2.198 103 0.697 1.510 0.032 2.239 104 0.696 1.500 0.033 2.230 105 0.688 1.452 0.055 2.195 106 0.697 1.501 0.032 2.230 107 0.696 1.486 0.033 2.216 108 0.695 1.498 0.033 2.226 109 0.695 1.492 0.033 2.220 110 0.693 1.508 0.032 2.234 111 0.973 2.266 0.027 3.267 112 0.967 2.229 0.032 3.227 113 0.966 2.235 0.032 3.233 114 0.965 2.225 0.031 3.221 115 0.966 2.232 0.032 3.230 116 0.961 2.219 0.030 3.210 117 0.965 2.234 0.032 3.231 118 0.964 2.219 0.031 3.213 119 0.966 2.227 0.031 3.224 120 0.966 2.242 0.033 3.241 121 1.244 2.931 0.022 4.197 122 1.277 2.880 0.023 4.181 123 1.276 2.877 0.023 4.177 124 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 2.883 0.024 4.184 129 1.280 2.877 0.024 4.181 130 1.279 2.874 0.024 4.176 131 1.245 2.923 0.022 4.189 132 1.276 2.887 0.023 4.186 133 1.280 2.869 0.024 4.173 134 1.277 2.885 0.023 4.186 135 1.278 2.867 0.022 4.167 136 1.251 2.903 0.019 4.173 137 1.281 2.870 0.025 4.175 138 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 1.273 2.888 0.023 4.184 143 1.281 2.869 0.024 4.174 144 1.276 2.879 0.023 4.178 145 1.280 2.880 0.024 4.184 146 0.162 0.002 0.000 0.164 147 0.162 0.002 0.000 0.164 148 0.165 0.002 0.000 0.167 149 0.164 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 0.167 174 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 0.163 0.002 0.000 0.166 182 0.159 0.002 0.000 0.161 183 0.163 0.002 0.000 0.166 184 0.164 0.002 0.000 0.166 185 0.162 0.002 0.000 0.164 186 0.162 0.002 0.000 0.164 187 0.162 0.002 0.000 0.164 188 0.164 0.002 0.000 0.166 189 0.164 0.002 0.000 0.166 190 0.164 0.002 0.000 0.166 191 0.165 0.002 0.000 0.168 192 0.162 0.002 0.000 0.164 193 0.165 0.002 0.000 0.168 194 0.166 0.002 0.000 0.169 195 0.165 0.002 0.000 0.168 196 0.152 0.004 0.000 0.157 197 0.164 0.002 0.000 0.166 -------------------------------------------------- tot 126.35 257.78 6.08 390.21 total amount of memory used by VASP MPI-rank0 226645. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 25714. kBytes fftplans : 24743. kBytes grid : 63739. kBytes one-center: 605. kBytes wavefun : 81844. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 3182.777 User time (sec): 2417.215 System time (sec): 765.562 Elapsed time (sec): 3200.482 Maximum memory used (kb): 600152. Average memory used (kb): N/A Minor page faults: 907782 Major page faults: 0 Voluntary context switches: 52553