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 2025.07.01 00:24:18 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 (test-4) PREC = Normal ENCUT = 400.000 IBRION = 2 NSW = 800 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 1.48 2 0.022 0.497 0.925- 8 1.39 3 1.40 1 1.48 3 0.029 0.591 0.882- 5 1.39 2 1.40 4 1.50 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- 121 1.39 18 1.39 22 1.39 18 0.435 0.918 0.523- 152 1.09 19 1.39 17 1.39 19 0.478 0.002 0.566- 153 1.09 18 1.39 20 1.40 20 0.418 0.077 0.605- 21 1.40 19 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 1.22 113 1.41 25 1.48 27 0.455 0.414 0.754- 156 1.09 28 1.39 25 1.39 28 0.520 0.450 0.826- 27 1.39 29 1.40 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 24 1.39 29 1.39 31 0.656 0.453 0.933- 129 1.22 114 1.42 29 1.48 32 0.534 0.553 0.862- 130 1.22 114 1.42 28 1.49 33 0.688 0.636 0.932- 34 1.40 38 1.40 114 1.42 34 0.762 0.631 0.004- 158 1.08 35 1.39 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 1.39 37 1.39 37 0.756 0.790 0.870- 160 1.09 38 1.39 36 1.39 38 0.684 0.716 0.866- 161 1.09 37 1.39 33 1.40 39 0.934 0.889 0.032- 126 1.39 40 1.40 44 1.40 40 0.033 0.899 0.059- 162 1.09 39 1.40 41 1.40 41 0.057 0.928 0.156- 163 1.09 42 1.40 40 1.40 42 0.981 0.950 0.222- 41 1.40 43 1.40 115 1.43 43 0.881 0.948 0.191- 164 1.09 44 1.38 42 1.40 44 0.858 0.917 0.096- 165 1.09 43 1.38 39 1.40 45 0.932 0.914 0.393- 132 1.22 115 1.41 46 1.47 46 0.936 0.967 0.488- 52 1.39 47 1.40 45 1.47 47 0.014 0.036 0.483- 49 1.39 46 1.40 48 1.51 48 0.050 0.040 0.377- 133 1.21 115 1.42 47 1.51 49 0.045 0.087 0.567- 166 1.09 47 1.39 50 1.40 50 0.989 0.072 0.652- 51 1.39 49 1.40 54 1.52 51 0.902 0.015 0.651- 52 1.39 50 1.39 53 1.47 52 0.875 0.957 0.570- 167 1.09 46 1.39 51 1.39 53 0.851 0.023 0.747- 134 1.23 116 1.39 51 1.47 54 0.004 0.111 0.757- 136 1.43 116 1.48 50 1.52 84 1.58 55 0.885 0.109 0.907- 60 1.41 56 1.41 116 1.43 56 0.785 0.110 0.937- 168 1.09 57 1.39 55 1.41 57 0.758 0.143 0.031- 169 1.09 58 1.39 56 1.39 58 0.830 0.178 0.097- 131 1.39 57 1.39 59 1.40 59 0.930 0.175 0.069- 170 1.09 60 1.39 58 1.40 60 0.958 0.141 0.976- 171 1.09 59 1.39 55 1.41 61 0.727 0.251 0.227- 131 1.38 62 1.40 66 1.40 62 0.656 0.299 0.168- 172 1.09 63 1.40 61 1.40 63 0.577 0.350 0.212- 173 1.09 64 1.39 62 1.40 64 0.567 0.353 0.315- 63 1.39 65 1.40 117 1.44 65 0.638 0.304 0.374- 174 1.09 66 1.39 64 1.40 66 0.716 0.253 0.331- 175 1.09 65 1.39 61 1.40 67 0.402 0.399 0.401- 137 1.21 117 1.43 68 1.51 68 0.381 0.484 0.472- 74 1.40 69 1.40 67 1.51 69 0.464 0.547 0.471- 71 1.39 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 1.39 69 1.39 72 0.395 0.643 0.599- 71 1.39 73 1.39 76 1.48 73 0.309 0.585 0.596- 72 1.39 74 1.40 75 1.49 74 0.300 0.503 0.533- 177 1.09 73 1.40 68 1.40 75 0.235 0.631 0.664- 139 1.22 118 1.42 73 1.49 76 0.381 0.724 0.672- 140 1.21 118 1.43 72 1.48 77 0.227 0.801 0.744- 78 1.40 82 1.40 118 1.43 78 0.126 0.812 0.723- 178 1.08 79 1.40 77 1.40 79 0.076 0.899 0.750- 179 1.08 80 1.39 78 1.40 80 0.129 0.979 0.790- 79 1.39 81 1.40 136 1.40 81 0.227 0.965 0.818- 180 1.09 82 1.40 80 1.40 82 0.276 0.876 0.797- 181 1.09 81 1.40 77 1.40 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 1.35 86 1.45 88 0.138 0.311 0.650- 185 1.09 87 1.35 83 1.45 89 0.822 0.436 0.589- 142 1.23 119 1.41 90 1.47 90 0.807 0.519 0.521- 96 1.39 91 1.40 89 1.47 91 0.855 0.498 0.431- 93 1.39 90 1.40 92 1.49 92 0.913 0.406 0.445- 143 1.22 119 1.44 91 1.49 93 0.846 0.560 0.348- 186 1.09 91 1.39 94 1.39 94 0.789 0.645 0.364- 93 1.39 95 1.40 98 1.49 95 0.751 0.669 0.457- 96 1.39 94 1.40 97 1.48 96 0.756 0.607 0.539- 187 1.09 95 1.39 90 1.39 97 0.693 0.762 0.448- 144 1.23 120 1.40 95 1.48 98 0.750 0.718 0.291- 145 1.22 120 1.42 94 1.49 99 0.640 0.868 0.308- 100 1.40 104 1.40 120 1.42 100 0.581 0.860 0.223- 188 1.09 99 1.40 101 1.40 101 0.522 0.939 0.192- 189 1.09 100 1.40 102 1.40 102 0.522 0.027 0.248- 141 1.37 103 1.40 101 1.40 103 0.584 0.037 0.330- 190 1.09 104 1.39 102 1.40 104 0.643 0.958 0.360- 191 1.09 103 1.39 99 1.40 105 0.414 0.128 0.144- 141 1.38 110 1.40 106 1.40 106 0.326 0.182 0.152- 192 1.09 107 1.39 105 1.40 107 0.279 0.213 0.066- 193 1.09 106 1.39 108 1.40 108 0.318 0.189 0.972- 197 1.09 109 1.40 107 1.40 109 0.406 0.135 0.966- 194 1.09 110 1.40 108 1.40 110 0.455 0.105 0.052- 195 1.09 109 1.40 105 1.40 111 0.895 0.511 0.813- 196 1.02 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 33 1.42 31 1.42 115 0.994 0.966 0.326- 45 1.41 48 1.42 42 1.43 116 0.912 0.078 0.809- 53 1.39 55 1.43 54 1.48 117 0.499 0.418 0.363- 70 1.40 67 1.43 64 1.44 118 0.280 0.718 0.704- 75 1.42 76 1.43 77 1.43 119 0.894 0.374 0.545- 89 1.41 86 1.43 92 1.44 120 0.691 0.785 0.346- 97 1.40 99 1.42 98 1.42 121 0.281 0.824 0.499- 14 1.37 17 1.39 122 0.904 0.362 0.899- 1 1.22 123 0.930 0.667 0.748- 4 1.22 124 0.230 0.463 0.181- 9 1.22 125 0.247 0.779 0.045- 10 1.22 126 0.910 0.852 0.938- 39 1.39 36 1.39 127 0.576 0.078 0.756- 23 1.22 128 0.356 0.284 0.592- 26 1.22 129 0.725 0.426 0.986- 31 1.22 130 0.481 0.625 0.846- 32 1.22 131 0.812 0.206 0.194- 61 1.38 58 1.39 132 0.887 0.838 0.375- 45 1.22 133 0.112 0.094 0.340- 48 1.21 134 0.768 0.988 0.765- 53 1.23 135 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 1.21 141 0.460 0.107 0.234- 102 1.37 105 1.38 142 0.781 0.421 0.669- 89 1.23 143 0.969 0.364 0.387- 92 1.22 144 0.652 0.808 0.515- 97 1.23 145 0.760 0.719 0.202- 98 1.22 146 0.100 0.736 0.885- 5 1.09 147 0.077 0.391 0.035- 8 1.09 148 0.388 0.769 0.179- 12 1.09 149 0.400 0.863 0.337- 13 1.09 150 0.165 0.684 0.460- 15 1.09 151 0.154 0.589 0.301- 16 1.09 152 0.482 0.859 0.497- 18 1.09 153 0.558 0.007 0.572- 19 1.09 154 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 1.08 179 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 1.02 197 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, -0.0336768500, 0.0000000000) A2 = ( -0.0336768500, 13.4707392100, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 13.4707392100) 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 -0.033676850 0.000000000 0.074235440 0.000185589 0.000000000 -0.033676850 13.470739210 0.000000000 0.000185589 0.074235440 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470781306 13.470781306 13.470739210 0.074235672 0.074235672 0.074234976 position of ions in fractional coordinates (direct lattice) 0.935426460 0.444795140 0.880960490 0.022036870 0.496575890 0.925340940 0.028542860 0.591183580 0.882433970 0.948328450 0.599819850 0.805937660 0.097069380 0.661163530 0.914935660 0.157325370 0.630232680 0.992739680 0.151845360 0.534906930 0.034217540 0.084451040 0.464255390 0.000978570 0.215108740 0.532448060 0.124475840 0.223812880 0.691737430 0.055218590 0.271685970 0.673033510 0.230871560 0.340969930 0.749103620 0.241371820 0.347233470 0.801948250 0.330284710 0.283817050 0.777092650 0.408136830 0.214897440 0.699871260 0.398212490 0.208834750 0.647897320 0.309917220 0.331490950 0.910864640 0.520869890 0.434536350 0.918442680 0.523156840 0.477730300 0.002320700 0.565666040 0.417599170 0.077117060 0.604737870 0.314204110 0.070052990 0.599137800 0.271551920 0.986757350 0.556918650 0.533121080 0.153082990 0.730598330 0.541851940 0.254727540 0.773099330 0.470511740 0.315118370 0.727933620 0.419636200 0.256014000 0.650693990 0.455252220 0.413861080 0.754217210 0.520143370 0.449693480 0.825895670 0.592962030 0.389860920 0.869206250 0.605661530 0.290092370 0.846109620 0.656305150 0.453229350 0.932602040 0.534420060 0.553069180 0.861918790 0.687520410 0.635695720 0.932002740 0.762112120 0.631264910 0.004184600 0.835648790 0.703459810 0.006317950 0.833323840 0.781765930 0.938857450 0.756356930 0.789559010 0.870066680 0.683557630 0.716431050 0.866186570 0.933937150 0.888808300 0.031519630 0.033375140 0.898642470 0.059351840 0.057020940 0.928143340 0.156172610 0.980513640 0.950305520 0.222417110 0.881464760 0.948422180 0.190530810 0.857782740 0.916651540 0.096085380 0.932201430 0.914439720 0.392747500 0.936152090 0.967462640 0.487786810 0.014336000 0.035820470 0.482939480 0.050096570 0.039765550 0.377137250 0.045452160 0.087109250 0.567119580 0.988501910 0.071776040 0.652470790 0.902156980 0.015011310 0.650673530 0.875011130 0.956927880 0.569834230 0.850639500 0.022802360 0.746822100 0.003510000 0.110848800 0.757432520 0.885209120 0.109437590 0.906994820 0.785034370 0.110389420 0.936549010 0.757991490 0.143339370 0.030832660 0.830145720 0.177816650 0.096703120 0.929972490 0.175442980 0.068831550 0.957610730 0.140618670 0.975568750 0.726628660 0.251280160 0.227429310 0.656273040 0.299112900 0.167857490 0.577054570 0.349685460 0.211799250 0.567448910 0.352800280 0.314738240 0.637535150 0.303747830 0.374061260 0.716296740 0.252893790 0.331048310 0.401591180 0.399244680 0.401313690 0.381199510 0.483938740 0.471708690 0.463583390 0.547298180 0.470987030 0.533557470 0.511040730 0.394574650 0.474534670 0.627435680 0.535406640 0.395167570 0.642854790 0.599234970 0.309495970 0.584580320 0.596334200 0.300118950 0.502699170 0.533400870 0.235112990 0.630962330 0.663842460 0.380515290 0.724459790 0.671656510 0.227372240 0.800995040 0.743619090 0.126127000 0.812432800 0.723466420 0.076437970 0.899223730 0.749562870 0.128666130 0.979394810 0.789663980 0.227396570 0.964801400 0.818404180 0.276219410 0.875951970 0.797374260 0.110743330 0.270685840 0.746540900 0.006848910 0.227747360 0.757740310 0.932943180 0.266816050 0.684360540 0.962543830 0.319792250 0.604314120 0.067145250 0.336461030 0.583786000 0.138067220 0.310945680 0.650132350 0.822348440 0.435887880 0.588615100 0.806982130 0.519445200 0.520653700 0.854909440 0.498235380 0.430677610 0.913401180 0.405890930 0.444636400 0.845707560 0.559531320 0.347925080 0.789406910 0.644653360 0.363890510 0.750590570 0.669320160 0.456816900 0.756338740 0.607261510 0.538592610 0.692991430 0.761977060 0.447551200 0.749844410 0.717647930 0.291225950 0.639647880 0.868236890 0.307784470 0.580671790 0.859886300 0.222766680 0.521643110 0.939345970 0.192277480 0.521867490 0.027413900 0.247821150 0.584202880 0.036775300 0.330375030 0.643165780 0.958099600 0.360015030 0.414425320 0.128402490 0.144293630 0.326175740 0.182404700 0.152097330 0.278570280 0.212933160 0.065570710 0.317623900 0.189304730 0.972349680 0.405563970 0.134969420 0.966376350 0.455426110 0.105013980 0.051990130 0.895383400 0.511091910 0.812960570 0.252251870 0.630319570 0.136282530 0.459248280 0.159535150 0.655722400 0.623753030 0.552495530 0.917665810 0.993923450 0.966204920 0.326245590 0.911808160 0.078195710 0.809400920 0.498858600 0.418067770 0.363492960 0.279716910 0.717623140 0.703840910 0.894298140 0.373909040 0.544583290 0.691179660 0.785234870 0.346394050 0.280895110 0.823681900 0.498724040 0.903856320 0.361523930 0.899213650 0.930229890 0.667135860 0.747768070 0.230064100 0.463255750 0.181150670 0.246684830 0.778826880 0.044915340 0.909766460 0.851875570 0.938355940 0.576435440 0.077755880 0.755840240 0.356082620 0.283958350 0.592120360 0.724528030 0.426394910 0.985842800 0.481414460 0.625021150 0.846397230 0.811824810 0.205604990 0.194177230 0.886928000 0.837737030 0.374858130 0.111566840 0.094479960 0.339787860 0.768334860 0.988341980 0.765453690 0.167303870 0.276142410 0.818582190 0.091566990 0.075127890 0.804754270 0.349691070 0.328786900 0.379966300 0.607390240 0.552513920 0.361787880 0.150540700 0.601268700 0.679498110 0.440902760 0.786730420 0.696960290 0.460335110 0.106959590 0.233621940 0.781218920 0.420577610 0.668682600 0.969249210 0.364177920 0.387004470 0.651719120 0.807844540 0.514726350 0.760326950 0.719033330 0.201564200 0.100198120 0.735980160 0.884711290 0.077361050 0.391016900 0.034632100 0.388166380 0.769238430 0.179012880 0.399735750 0.862967100 0.337351400 0.164562970 0.683717240 0.459501430 0.153899070 0.589151130 0.301317750 0.482300720 0.858624000 0.497452090 0.558189460 0.006542720 0.572069430 0.267888700 0.128127370 0.630739600 0.191575650 0.976131640 0.556387250 0.398608730 0.459749790 0.719272960 0.663502030 0.244950290 0.880256660 0.763802180 0.571151240 0.057726400 0.893239600 0.700128360 0.062958620 0.753049690 0.852623370 0.819690590 0.623907990 0.723104980 0.811996790 0.092547830 0.879436420 0.007624790 0.134382850 0.930625780 0.179849120 0.822258040 0.970069250 0.241233740 0.780609860 0.911442280 0.072558010 0.109553160 0.136289380 0.564820430 0.810952380 0.907335760 0.572150930 0.728127050 0.082784630 0.886285790 0.680237480 0.140436120 0.052855400 0.986289760 0.199109020 0.121996670 0.036113280 0.137858710 0.956585530 0.665992690 0.301958100 0.087833480 0.523818380 0.389416170 0.165449260 0.630889070 0.307303990 0.454807200 0.771884250 0.215431780 0.376513710 0.539407070 0.675759580 0.536016010 0.233698930 0.456811990 0.532070360 0.083457010 0.752968770 0.689494000 0.997065350 0.900882520 0.737673220 0.266624260 0.024349220 0.856680240 0.353409830 0.867175770 0.819042520 0.982073180 0.249930000 0.832661710 0.854476090 0.254399060 0.699423210 0.087517010 0.371953690 0.513942920 0.216214720 0.326991120 0.636903460 0.878043410 0.541056160 0.276070660 0.722834710 0.625468730 0.609963470 0.579165000 0.790215960 0.181687480 0.472976030 0.930832920 0.128280920 0.583092930 0.106244420 0.371513230 0.689997870 0.965137500 0.425440940 0.297294360 0.200712320 0.225500240 0.210241730 0.256036790 0.071272400 0.436647100 0.114410140 0.894527590 0.524948360 0.064130360 0.046266290 0.837135350 0.492384710 0.767742270 0.279173730 0.213553560 0.905582140 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 91 92 92 93 93 94 94 95 95 96 96 97 97 98 98 99 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 118 118 119 119 120 120 121 121 122 122 123 123 124 124 125 125 126 126 127 127 128 128 129 129 130 130 131 131 132 132 133 133 134 134 135 135 136 136 137 137 138 138 139 139 140 140 141 141 142 142 143 143 144 144 145 145 146 146 147 147 148 148 149 149 150 150 151 151 152 152 153 153 154 154 155 155 156 156 157 157 158 158 159 159 160 160 161 161 162 162 163 163 164 164 165 165 166 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Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.074235440 0.000185589 0.000000000 1.000000000 0.000000000 0.000000000 0.000185589 0.074235440 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 1.000000000 Length of vectors 0.074235672 0.074235672 0.074234976 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 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 = 800 number of steps for IOM NBLOCK = 1; KBLOCK = 800 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 -0.033676850 0.000000000 0.074235440 0.000185589 0.000000000 -0.033676850 13.470739210 0.000000000 0.000185589 0.074235440 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470781306 13.470781306 13.470739210 0.074235672 0.074235672 0.074234976 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.93542646 0.44479514 0.88096049 0.02203687 0.49657589 0.92534094 0.02854286 0.59118358 0.88243397 0.94832845 0.59981985 0.80593766 0.09706938 0.66116353 0.91493566 0.15732537 0.63023268 0.99273968 0.15184536 0.53490693 0.03421754 0.08445104 0.46425539 0.00097857 0.21510874 0.53244806 0.12447584 0.22381288 0.69173743 0.05521859 0.27168597 0.67303351 0.23087156 0.34096993 0.74910362 0.24137182 0.34723347 0.80194825 0.33028471 0.28381705 0.77709265 0.40813683 0.21489744 0.69987126 0.39821249 0.20883475 0.64789732 0.30991722 0.33149095 0.91086464 0.52086989 0.43453635 0.91844268 0.52315684 0.47773030 0.00232070 0.56566604 0.41759917 0.07711706 0.60473787 0.31420411 0.07005299 0.59913780 0.27155192 0.98675735 0.55691865 0.53312108 0.15308299 0.73059833 0.54185194 0.25472754 0.77309933 0.47051174 0.31511837 0.72793362 0.41963620 0.25601400 0.65069399 0.45525222 0.41386108 0.75421721 0.52014337 0.44969348 0.82589567 0.59296203 0.38986092 0.86920625 0.60566153 0.29009237 0.84610962 0.65630515 0.45322935 0.93260204 0.53442006 0.55306918 0.86191879 0.68752041 0.63569572 0.93200274 0.76211212 0.63126491 0.00418460 0.83564879 0.70345981 0.00631795 0.83332384 0.78176593 0.93885745 0.75635693 0.78955901 0.87006668 0.68355763 0.71643105 0.86618657 0.93393715 0.88880830 0.03151963 0.03337514 0.89864247 0.05935184 0.05702094 0.92814334 0.15617261 0.98051364 0.95030552 0.22241711 0.88146476 0.94842218 0.19053081 0.85778274 0.91665154 0.09608538 0.93220143 0.91443972 0.39274750 0.93615209 0.96746264 0.48778681 0.01433600 0.03582047 0.48293948 0.05009657 0.03976555 0.37713725 0.04545216 0.08710925 0.56711958 0.98850191 0.07177604 0.65247079 0.90215698 0.01501131 0.65067353 0.87501113 0.95692788 0.56983423 0.85063950 0.02280236 0.74682210 0.00351000 0.11084880 0.75743252 0.88520912 0.10943759 0.90699482 0.78503437 0.11038942 0.93654901 0.75799149 0.14333937 0.03083266 0.83014572 0.17781665 0.09670312 0.92997249 0.17544298 0.06883155 0.95761073 0.14061867 0.97556875 0.72662866 0.25128016 0.22742931 0.65627304 0.29911290 0.16785749 0.57705457 0.34968546 0.21179925 0.56744891 0.35280028 0.31473824 0.63753515 0.30374783 0.37406126 0.71629674 0.25289379 0.33104831 0.40159118 0.39924468 0.40131369 0.38119951 0.48393874 0.47170869 0.46358339 0.54729818 0.47098703 0.53355747 0.51104073 0.39457465 0.47453467 0.62743568 0.53540664 0.39516757 0.64285479 0.59923497 0.30949597 0.58458032 0.59633420 0.30011895 0.50269917 0.53340087 0.23511299 0.63096233 0.66384246 0.38051529 0.72445979 0.67165651 0.22737224 0.80099504 0.74361909 0.12612700 0.81243280 0.72346642 0.07643797 0.89922373 0.74956287 0.12866613 0.97939481 0.78966398 0.22739657 0.96480140 0.81840418 0.27621941 0.87595197 0.79737426 0.11074333 0.27068584 0.74654090 0.00684891 0.22774736 0.75774031 0.93294318 0.26681605 0.68436054 0.96254383 0.31979225 0.60431412 0.06714525 0.33646103 0.58378600 0.13806722 0.31094568 0.65013235 0.82234844 0.43588788 0.58861510 0.80698213 0.51944520 0.52065370 0.85490944 0.49823538 0.43067761 0.91340118 0.40589093 0.44463640 0.84570756 0.55953132 0.34792508 0.78940691 0.64465336 0.36389051 0.75059057 0.66932016 0.45681690 0.75633874 0.60726151 0.53859261 0.69299143 0.76197706 0.44755120 0.74984441 0.71764793 0.29122595 0.63964788 0.86823689 0.30778447 0.58067179 0.85988630 0.22276668 0.52164311 0.93934597 0.19227748 0.52186749 0.02741390 0.24782115 0.58420288 0.03677530 0.33037503 0.64316578 0.95809960 0.36001503 0.41442532 0.12840249 0.14429363 0.32617574 0.18240470 0.15209733 0.27857028 0.21293316 0.06557071 0.31762390 0.18930473 0.97234968 0.40556397 0.13496942 0.96637635 0.45542611 0.10501398 0.05199013 0.89538340 0.51109191 0.81296057 0.25225187 0.63031957 0.13628253 0.45924828 0.15953515 0.65572240 0.62375303 0.55249553 0.91766581 0.99392345 0.96620492 0.32624559 0.91180816 0.07819571 0.80940092 0.49885860 0.41806777 0.36349296 0.27971691 0.71762314 0.70384091 0.89429814 0.37390904 0.54458329 0.69117966 0.78523487 0.34639405 0.28089511 0.82368190 0.49872404 0.90385632 0.36152393 0.89921365 0.93022989 0.66713586 0.74776807 0.23006410 0.46325575 0.18115067 0.24668483 0.77882688 0.04491534 0.90976646 0.85187557 0.93835594 0.57643544 0.07775588 0.75584024 0.35608262 0.28395835 0.59212036 0.72452803 0.42639491 0.98584280 0.48141446 0.62502115 0.84639723 0.81182481 0.20560499 0.19417723 0.88692800 0.83773703 0.37485813 0.11156684 0.09447996 0.33978786 0.76833486 0.98834198 0.76545369 0.16730387 0.27614241 0.81858219 0.09156699 0.07512789 0.80475427 0.34969107 0.32878690 0.37996630 0.60739024 0.55251392 0.36178788 0.15054070 0.60126870 0.67949811 0.44090276 0.78673042 0.69696029 0.46033511 0.10695959 0.23362194 0.78121892 0.42057761 0.66868260 0.96924921 0.36417792 0.38700447 0.65171912 0.80784454 0.51472635 0.76032695 0.71903333 0.20156420 0.10019812 0.73598016 0.88471129 0.07736105 0.39101690 0.03463210 0.38816638 0.76923843 0.17901288 0.39973575 0.86296710 0.33735140 0.16456297 0.68371724 0.45950143 0.15389907 0.58915113 0.30131775 0.48230072 0.85862400 0.49745209 0.55818946 0.00654272 0.57206943 0.26788870 0.12812737 0.63073960 0.19157565 0.97613164 0.55638725 0.39860873 0.45974979 0.71927296 0.66350203 0.24495029 0.88025666 0.76380218 0.57115124 0.05772640 0.89323960 0.70012836 0.06295862 0.75304969 0.85262337 0.81969059 0.62390799 0.72310498 0.81199679 0.09254783 0.87943642 0.00762479 0.13438285 0.93062578 0.17984912 0.82225804 0.97006925 0.24123374 0.78060986 0.91144228 0.07255801 0.10955316 0.13628938 0.56482043 0.81095238 0.90733576 0.57215093 0.72812705 0.08278463 0.88628579 0.68023748 0.14043612 0.05285540 0.98628976 0.19910902 0.12199667 0.03611328 0.13785871 0.95658553 0.66599269 0.30195810 0.08783348 0.52381838 0.38941617 0.16544926 0.63088907 0.30730399 0.45480720 0.77188425 0.21543178 0.37651371 0.53940707 0.67575958 0.53601601 0.23369893 0.45681199 0.53207036 0.08345701 0.75296877 0.68949400 0.99706535 0.90088252 0.73767322 0.26662426 0.02434922 0.85668024 0.35340983 0.86717577 0.81904252 0.98207318 0.24993000 0.83266171 0.85447609 0.25439906 0.69942321 0.08751701 0.37195369 0.51394292 0.21621472 0.32699112 0.63690346 0.87804341 0.54105616 0.27607066 0.72283471 0.62546873 0.60996347 0.57916500 0.79021596 0.18168748 0.47297603 0.93083292 0.12828092 0.58309293 0.10624442 0.37151323 0.68999787 0.96513750 0.42544094 0.29729436 0.20071232 0.22550024 0.21024173 0.25603679 0.07127240 0.43664710 0.11441014 0.89452759 0.52494836 0.06413036 0.04626629 0.83713535 0.49238471 0.76774227 0.27917373 0.21355356 0.90558214 position of ions in cartesian coordinates (Angst): 12.58590659 5.96021712 11.86718902 0.28012982 6.68850218 12.46502648 0.36458422 7.96271860 11.88703788 12.75448519 8.04808006 10.85657604 1.28533040 8.90309250 12.32485967 2.09806478 8.48440185 13.37293733 2.02745526 7.20047808 0.46093556 1.12198328 6.25101924 0.01318206 2.87974256 7.16522477 1.67678158 2.99162940 9.31067721 0.74383523 3.63714520 9.05710937 3.11001058 4.56788956 10.07949671 3.25145684 4.65048443 10.79114201 4.44917919 3.79705543 10.45845437 5.49790480 2.87125791 9.42054616 5.36421660 2.79133931 8.72062294 4.17481405 4.43475309 12.25885645 7.01650245 5.82259559 12.35746801 7.04730936 6.43530213 0.01517309 7.61993970 5.62277245 1.02476038 8.14626614 4.23020246 0.93308415 8.07082905 3.62477422 13.28320591 7.50210590 7.17637968 2.04418720 9.84169957 7.29056775 3.41312039 10.41421946 6.32752875 4.22903203 9.80580396 5.64418807 3.43456580 8.76532904 6.11864639 5.55968322 10.15986334 6.99157143 6.04018680 11.12542519 7.97450758 5.23174569 11.70885071 8.14893912 3.88736189 11.39772203 8.82565218 6.08323209 12.56283887 7.18040763 7.43225310 11.61068324 9.23999992 8.54013774 12.55476585 10.24495460 8.47793944 0.05636966 11.23311661 9.44798163 0.08510746 11.19916071 10.50290124 12.64710386 10.16209709 10.61047180 11.72044134 9.18389943 9.62783577 11.66817339 12.55089152 11.94145276 0.42459272 0.41932436 12.10425439 0.79951316 0.73685727 12.50085660 2.10376050 13.17624024 12.76829722 2.99612288 11.84204203 12.74626289 2.56659085 11.52409765 12.31908642 1.29434110 12.52664691 12.28678538 5.29059915 12.57807957 13.00091027 6.57084891 0.19191020 0.48204542 6.50555179 0.67349865 0.53398426 5.08031754 0.60934063 1.17189530 7.63951996 13.31343425 0.93358669 8.78926385 12.15221587 0.17183164 8.76505343 11.75482042 12.86105830 7.67608831 11.45797495 0.27851779 10.06024575 0.04354926 1.49309707 10.20317595 11.92073569 1.44439418 12.21789069 10.57127570 1.46058960 12.61600747 10.20587847 1.90536051 0.41533872 11.17668820 2.36736503 1.30266251 12.52150852 2.33202809 0.92721186 12.89498881 1.86198812 13.14163221 9.77976286 3.36045894 3.06364092 8.83040979 4.00717066 2.26116447 7.76157532 4.69108826 2.85309246 7.63207508 4.73337067 4.23975675 8.57784047 4.07023763 5.03888168 9.64052992 3.38254368 4.45946545 5.39628475 5.36459664 5.40599206 5.11874165 6.50617496 6.35426475 6.22637967 7.35689902 6.34454345 7.17020329 6.86612786 5.31521221 6.37120273 8.43604158 7.21232322 5.30154996 8.64642123 8.07213801 4.14945267 7.86430619 8.03306249 4.02589478 6.76162236 7.18530401 3.14589695 8.49161113 8.94244866 5.10142471 9.74619434 9.04770968 3.03589716 10.78233811 10.01709883 1.67166375 10.93982281 9.74562747 0.99939294 12.11063417 10.09716594 1.70024495 13.18883900 10.63735754 3.03070842 12.98893005 11.02450928 3.69138033 11.79041835 10.74122071 1.48267867 3.64260887 10.05645777 0.08459007 3.06769464 10.20732210 12.55844875 3.56279084 9.21884236 12.95540732 4.27542256 8.14055791 0.89316520 4.53011755 7.86402896 1.84939584 4.18401849 8.75776334 11.06296204 5.84403785 7.92908051 10.85315254 6.97013421 7.01359021 11.49948312 6.68280821 5.80154577 12.29051996 5.43689039 5.98958099 11.37346274 7.50881972 4.68680802 10.61218472 8.65737256 4.90187416 10.08846923 8.99095980 6.15366133 10.16799127 8.15479033 7.25524059 9.30944584 10.24105649 6.02884550 10.07679037 9.64199571 3.92302882 8.58729029 11.67425139 4.14608433 7.79311999 11.56374890 3.00083185 6.99528408 12.63611729 2.59011979 7.02901765 0.35171064 3.33833408 7.86840617 0.47571636 4.45039587 8.63165271 12.88465005 4.84966858 5.57829122 1.71571992 1.94374186 4.38768551 2.44614157 2.04886347 3.74537668 2.85898570 0.88328593 4.27225354 2.53937808 13.09826896 5.45870113 1.80447974 13.01780379 6.13138982 1.39927862 0.70034548 12.04426431 6.85463214 10.95117983 3.37679198 8.48237550 1.83582642 6.18104117 2.13359037 8.83306544 8.38380809 7.42151716 12.36163681 13.35634485 12.98202229 4.39476926 12.28009655 1.02264719 10.90322871 6.70591490 5.61488192 4.89651887 3.74382626 9.65749419 9.48125734 12.03426494 5.00671402 7.33593948 9.28425671 10.55441740 4.66618391 3.75612576 11.08614440 6.71818148 12.16343778 4.83955555 12.11307257 12.50841722 8.95548598 10.07298866 3.08353250 6.23264956 2.44023343 3.29679858 10.48306622 0.60504283 12.22653824 11.44475557 12.64034815 7.76239291 1.02801665 10.18172676 4.78713329 3.81313714 7.97629895 9.74556851 5.71945481 13.28003126 6.46395990 8.40328439 11.40159635 10.92895617 2.74231150 2.61571083 11.91936344 11.25506812 5.04961611 1.49970602 1.26895768 4.57719365 10.31675428 13.28782197 10.31122704 2.24440720 3.71420812 11.02690720 1.23094497 1.00894453 10.84063490 4.69952470 4.41722609 5.11842694 8.16338859 7.42231594 4.87355018 2.00764567 8.09446412 9.15334183 5.91279149 10.58299210 9.38857031 6.19745215 1.42532211 3.14706023 10.50943261 5.63918231 9.00764892 13.04423897 4.87310453 5.21323629 8.75193264 10.86031527 6.93374443 10.21795128 9.66030506 2.71521877 1.32495725 9.91082244 11.91771506 1.02894231 5.26468141 0.46651999 5.20298255 10.34913806 2.41143582 5.35567403 11.61134291 4.54437273 2.19375941 9.20463467 6.18982393 2.05329348 7.93111839 4.05897283 6.46803147 11.55005761 6.70104737 7.51900431 0.06933721 7.70619810 3.60434389 1.71694874 8.49652866 2.54779258 13.14276309 7.49494754 5.35407132 6.17974564 9.68913846 8.92961366 3.27731682 11.85770790 10.26974540 7.66810695 0.77761728 12.00901959 9.40116506 0.84809915 10.11542232 11.46010672 11.04183817 8.38014993 9.71974735 10.93819700 1.21707103 11.84354195 0.10271156 1.77889578 12.53169159 2.42270059 11.04375474 13.03985882 3.24959680 10.48469734 12.25151278 0.97741003 1.47117225 1.83222929 7.60854871 10.89357181 12.19517308 7.70729597 9.80562168 1.09064914 11.93892474 9.15857225 1.86887009 0.71200131 13.27934678 2.64893055 1.64338533 0.48182993 1.85584255 12.88591421 8.96124485 4.04517028 1.18318190 7.04310648 5.22808312 2.22872383 8.48819310 4.11836555 6.12658918 10.39059637 2.87603070 5.07191800 7.24345451 9.08481554 7.22053188 3.13271335 6.14572494 7.16738106 1.09887000 10.14023536 9.28799386 13.40086842 12.10197547 9.93700357 3.59080587 0.31902293 11.54011610 4.73148791 11.66959692 11.03310819 13.22083484 3.33366872 11.21656875 11.50185721 3.39816733 9.42174766 1.16639259 5.00754386 6.92319104 2.90156008 4.39753067 8.57956041 11.80967272 7.25885669 3.71887586 9.71605405 8.40118335 8.21665883 7.77516869 10.62528866 2.44746466 6.33998923 12.52307917 1.72803882 7.85111482 1.41155414 5.00455783 9.26227857 12.97787861 5.73100395 3.99801543 2.69373138 3.03765492 2.82348900 3.44192455 0.96009191 5.87810624 1.52648426 12.04994788 7.06928275 0.84620475 0.62324113 11.26025002 6.60459394 10.34205590 3.75348470 2.86732262 12.19886084 -------------------------------------------------------------------------------------------------------- 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 226640. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 25709. 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 2568 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) : 0.3940634E+04 (-0.2895729E+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 = -6725.45128533 -Hartree energ DENC = -20331.97739937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2458.37810128 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = 0.03530190 eigenvalues EBANDS = -2524.89070483 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3940.63365399 eV energy without entropy = 3940.59835209 energy(sigma->0) = 3940.62188669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1144 total energy-change (2. order) :-0.4996064E+04 (-0.4805192E+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 = -6725.45128533 -Hartree energ DENC = -20331.97739937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2458.37810128 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = 0.03492446 eigenvalues EBANDS = -7520.95453945 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1055.43055807 eV energy without entropy = -1055.46548253 energy(sigma->0) = -1055.44219955 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.4711996E+03 (-0.4661995E+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 = -6725.45128533 -Hartree energ DENC = -20331.97739937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2458.37810128 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = 0.06238486 eigenvalues EBANDS = -7992.18164647 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1526.63020468 eV energy without entropy = -1526.69258954 energy(sigma->0) = -1526.65099963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.1203200E+02 (-0.1197619E+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 = -6725.45128533 -Hartree energ DENC = -20331.97739937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2458.37810128 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = 0.06385762 eigenvalues EBANDS = -8004.21512028 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1538.66220573 eV energy without entropy = -1538.72606335 energy(sigma->0) = -1538.68349161 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.3768753E+00 (-0.3763077E+00) number of electron 692.0000048 magnetization augmentation part 33.0589134 magnetization Broyden mixing: rms(total) = 0.62726E+01 rms(broyden)= 0.62656E+01 rms(prec ) = 0.72557E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 900.29908216 Ewald energy TEWEN = -6725.45128533 -Hartree energ DENC = -20331.97739937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2458.37810128 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = 0.06388417 eigenvalues EBANDS = -8004.59202212 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1539.03908102 eV energy without entropy = -1539.10296519 energy(sigma->0) = -1539.06037574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) : 0.9071564E+02 (-0.1735903E+02) number of electron 692.0000053 magnetization augmentation part 29.8633044 magnetization Broyden mixing: rms(total) = 0.34151E+01 rms(broyden)= 0.34135E+01 rms(prec ) = 0.37889E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3847 1.3847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 900.29908216 Ewald energy TEWEN = -6725.45128533 -Hartree energ DENC = -21281.15012854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2515.50531318 PAW double counting = 36245.84192929 -36380.25473142 entropy T*S EENTRO = 0.05596448 eigenvalues EBANDS = -7007.38303876 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1448.32344547 eV energy without entropy = -1448.37940994 energy(sigma->0) = -1448.34210029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) : 0.1800888E+02 (-0.4827053E+01) number of electron 692.0000049 magnetization augmentation part 29.9760458 magnetization Broyden mixing: rms(total) = 0.15945E+01 rms(broyden)= 0.15941E+01 rms(prec ) = 0.17134E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5411 0.9735 2.1088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 900.29908216 Ewald energy TEWEN = -6725.45128533 -Hartree energ DENC = -21814.89263675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2545.87990694 PAW double counting = 50575.54529350 -50713.49301937 entropy T*S EENTRO = 0.05343566 eigenvalues EBANDS = -6482.46879265 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1430.31456636 eV energy without entropy = -1430.36800202 energy(sigma->0) = -1430.33237824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) : 0.1791233E+01 (-0.1063078E+01) number of electron 692.0000046 magnetization augmentation part 29.6223583 magnetization Broyden mixing: rms(total) = 0.58319E+00 rms(broyden)= 0.58289E+00 rms(prec ) = 0.62953E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5585 2.3688 0.9599 1.3468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 900.29908216 Ewald energy TEWEN = -6725.45128533 -Hartree energ DENC = -22092.41250714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2563.79894184 PAW double counting = 61523.64220482 -61663.85826996 entropy T*S EENTRO = 0.05131678 eigenvalues EBANDS = -6218.80626608 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.52333343 eV energy without entropy = -1428.57465020 energy(sigma->0) = -1428.54043902 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) : 0.5350051E-01 (-0.1292036E+00) number of electron 692.0000047 magnetization augmentation part 29.4135187 magnetization Broyden mixing: rms(total) = 0.19758E+00 rms(broyden)= 0.19729E+00 rms(prec ) = 0.23302E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4787 2.3662 1.6923 0.9282 0.9282 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 900.29908216 Ewald energy TEWEN = -6725.45128533 -Hartree energ DENC = -22135.67274201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2567.20805858 PAW double counting = 65290.00215729 -65429.60363129 entropy T*S EENTRO = 0.05553255 eigenvalues EBANDS = -6179.52045435 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.46983292 eV energy without entropy = -1428.52536547 energy(sigma->0) = -1428.48834377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) : 0.2321097E-02 (-0.3483833E-01) number of electron 692.0000047 magnetization augmentation part 29.5073703 magnetization Broyden mixing: rms(total) = 0.70672E-01 rms(broyden)= 0.70535E-01 rms(prec ) = 0.98417E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3864 2.3127 1.7482 0.9238 0.9737 0.9737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 900.29908216 Ewald energy TEWEN = -6725.45128533 -Hartree energ DENC = -22131.57357589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2566.80875600 PAW double counting = 65833.05934993 -65972.03868508 entropy T*S EENTRO = 0.05148861 eigenvalues EBANDS = -6183.83609171 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.46751182 eV energy without entropy = -1428.51900043 energy(sigma->0) = -1428.48467469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.6484499E-02 (-0.7985557E-02) number of electron 692.0000047 magnetization augmentation part 29.5301948 magnetization Broyden mixing: rms(total) = 0.40307E-01 rms(broyden)= 0.40224E-01 rms(prec ) = 0.63674E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3188 2.2682 1.8278 1.2002 0.9106 0.9106 0.7955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 900.29908216 Ewald energy TEWEN = -6725.45128533 -Hartree energ DENC = -22135.20573295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2566.86341983 PAW double counting = 65830.86746363 -65969.76836104 entropy T*S EENTRO = 0.05306106 eigenvalues EBANDS = -6180.34509316 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.47399632 eV energy without entropy = -1428.52705738 energy(sigma->0) = -1428.49168334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.9374787E-03 (-0.1120533E-02) number of electron 692.0000047 magnetization augmentation part 29.5199039 magnetization Broyden mixing: rms(total) = 0.23365E-01 rms(broyden)= 0.23341E-01 rms(prec ) = 0.40648E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3759 2.2846 2.2846 1.2479 1.2479 0.9571 0.9571 0.6521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 900.29908216 Ewald energy TEWEN = -6725.45128533 -Hartree energ DENC = -22141.13849099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2567.10516228 PAW double counting = 65810.21862134 -65949.10618890 entropy T*S EENTRO = 0.05129382 eigenvalues EBANDS = -6174.66657766 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.47493380 eV energy without entropy = -1428.52622762 energy(sigma->0) = -1428.49203174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) : 0.8844689E-03 (-0.6305299E-03) number of electron 692.0000047 magnetization augmentation part 29.5165134 magnetization Broyden mixing: rms(total) = 0.11192E-01 rms(broyden)= 0.11179E-01 rms(prec ) = 0.20858E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4159 2.5278 2.5278 1.5234 0.9755 0.9755 1.0806 1.0806 0.6359 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 900.29908216 Ewald energy TEWEN = -6725.45128533 -Hartree energ DENC = -22148.26235577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2567.36326345 PAW double counting = 65801.29283174 -65940.12990667 entropy T*S EENTRO = 0.05115001 eigenvalues EBANDS = -6167.85027840 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.47404933 eV energy without entropy = -1428.52519934 energy(sigma->0) = -1428.49109933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) : 0.1656273E-02 (-0.3294964E-03) number of electron 692.0000047 magnetization augmentation part 29.5156722 magnetization Broyden mixing: rms(total) = 0.67908E-02 rms(broyden)= 0.67816E-02 rms(prec ) = 0.10882E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4496 2.9439 2.5412 1.6039 1.1932 1.1932 0.9820 0.9820 0.9715 0.6356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 900.29908216 Ewald energy TEWEN = -6725.45128533 -Hartree energ DENC = -22152.37352919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2567.50692399 PAW double counting = 65772.89714444 -65911.72817167 entropy T*S EENTRO = 0.05050399 eigenvalues EBANDS = -6163.88651093 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.47239306 eV energy without entropy = -1428.52289704 energy(sigma->0) = -1428.48922772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) : 0.5475288E-03 (-0.1447896E-03) number of electron 692.0000047 magnetization augmentation part 29.5157276 magnetization Broyden mixing: rms(total) = 0.41897E-02 rms(broyden)= 0.41821E-02 rms(prec ) = 0.64363E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4661 3.4126 2.4352 1.7810 1.3622 1.0256 1.0256 1.0451 0.9680 0.9680 0.6378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 900.29908216 Ewald energy TEWEN = -6725.45128533 -Hartree energ DENC = -22153.43468406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2567.53406610 PAW double counting = 65750.54145480 -65889.37490681 entropy T*S EENTRO = 0.05004272 eigenvalues EBANDS = -6162.84906459 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.47184553 eV energy without entropy = -1428.52188825 energy(sigma->0) = -1428.48852644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.1813469E-03 (-0.2410456E-04) number of electron 692.0000047 magnetization augmentation part 29.5148374 magnetization Broyden mixing: rms(total) = 0.24868E-02 rms(broyden)= 0.24842E-02 rms(prec ) = 0.40964E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4900 3.7452 2.3588 2.1172 1.4374 1.0923 1.0923 1.0035 1.0035 0.9509 0.9509 0.6385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 900.29908216 Ewald energy TEWEN = -6725.45128533 -Hartree energ DENC = -22153.99560497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2567.55064573 PAW double counting = 65747.53765445 -65886.37260843 entropy T*S EENTRO = 0.04981691 eigenvalues EBANDS = -6162.30281418 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.47166418 eV energy without entropy = -1428.52148109 energy(sigma->0) = -1428.48826982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) : 0.7838252E-04 (-0.4456943E-05) number of electron 692.0000047 magnetization augmentation part 29.5147262 magnetization Broyden mixing: rms(total) = 0.13027E-02 rms(broyden)= 0.13012E-02 rms(prec ) = 0.25416E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5506 4.0925 2.4872 2.4872 1.5219 1.5219 0.9659 0.9659 0.6389 0.9429 0.9429 1.0202 1.0202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 900.29908216 Ewald energy TEWEN = -6725.45128533 -Hartree energ DENC = -22154.03770349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2567.54469495 PAW double counting = 65746.31954126 -65885.15541140 entropy T*S EENTRO = 0.04944890 eigenvalues EBANDS = -6162.25340233 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.47158580 eV energy without entropy = -1428.52103470 energy(sigma->0) = -1428.48806877 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) : 0.3947074E-04 (-0.2657932E-05) number of electron 692.0000047 magnetization augmentation part 29.5148009 magnetization Broyden mixing: rms(total) = 0.76524E-03 rms(broyden)= 0.76374E-03 rms(prec ) = 0.16386E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5936 4.5637 2.8121 2.4337 1.7688 1.4203 1.1358 1.1358 0.9642 0.9642 0.6391 0.9583 0.9583 0.9631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 900.29908216 Ewald energy TEWEN = -6725.45128533 -Hartree energ DENC = -22153.95040695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2567.53396568 PAW double counting = 65746.90910310 -65885.74460117 entropy T*S EENTRO = 0.04907936 eigenvalues EBANDS = -6162.32993266 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.47154633 eV energy without entropy = -1428.52062569 energy(sigma->0) = -1428.48790612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) : 0.1731428E-04 (-0.4404939E-05) number of electron 692.0000047 magnetization augmentation part 29.5151043 magnetization Broyden mixing: rms(total) = 0.61918E-03 rms(broyden)= 0.61759E-03 rms(prec ) = 0.11972E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5583 4.6813 2.9333 2.4539 1.7967 1.4008 1.1905 1.1905 0.9568 0.9568 0.9466 0.9466 0.6391 0.8616 0.8616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 900.29908216 Ewald energy TEWEN = -6725.45128533 -Hartree energ DENC = -22153.82080365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2567.52529109 PAW double counting = 65747.75028026 -65886.58506237 entropy T*S EENTRO = 0.04872131 eigenvalues EBANDS = -6162.45120197 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.47152902 eV energy without entropy = -1428.52025033 energy(sigma->0) = -1428.48776945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) : 0.6682443E-05 (-0.2515688E-05) number of electron 692.0000047 magnetization augmentation part 29.5151043 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 900.29908216 Ewald energy TEWEN = -6725.45128533 -Hartree energ DENC = -22153.82794713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2567.52613568 PAW double counting = 65749.37712957 -65888.21227521 entropy T*S EENTRO = 0.04851469 eigenvalues EBANDS = -6162.44432624 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.47152233 eV energy without entropy = -1428.52003702 energy(sigma->0) = -1428.48769390 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test 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-------------------------------------------------------------------------------------- Alpha Z 900.29908 900.29908 900.29908 Ewald -3805.57666 77.78335 -2997.92393 -178.91314 2268.03766 1110.33429 Hartree 5998.77994 9647.68182 6507.29646 -307.82554 1156.52445 202.05160 E(xc) -2772.70798 -2774.60324 -2772.40353 0.92469 5.80362 4.86685 Local -10827.37169-18451.75292-12202.96268 515.93724 -3352.53886 -1233.20956 n-local -1260.48116 -1259.08052 -1257.96443 -9.06994 -0.20761 -5.25912 augment 137.07704 139.32951 140.82662 -0.35261 2.29396 0.27412 Kinetic 11611.30699 11705.26031 11664.19904 -10.08982 -79.83208 -73.90507 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.6744346 -15.0826225 -18.6333775 10.6108820 0.0811354 5.1530950 in kB -12.2401425 -9.8858922 -12.2132317 6.9548937 0.0531801 3.3775918 external PRESSURE = -11.4464221 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now 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11.85771 -0.052802 0.054123 -0.021486 10.26975 7.66811 0.77762 -0.020680 0.001487 -0.014937 12.00902 9.40117 0.84810 0.002411 0.020920 -0.017659 10.11542 11.46011 11.04184 0.025704 -0.000077 0.010199 8.38015 9.71975 10.93820 0.004432 -0.024419 0.008067 1.21707 11.84354 0.10271 -0.019934 0.006614 0.021469 1.77890 12.53169 2.42270 0.007580 0.002993 0.010675 11.04375 13.03986 3.24960 0.031870 -0.009208 -0.025820 10.48470 12.25151 0.97741 -0.003214 -0.002576 -0.014171 1.47117 1.83223 7.60855 0.081550 0.058555 -0.001677 10.89357 12.19517 7.70730 -0.066331 -0.051440 0.000791 9.80562 1.09065 11.93892 -0.042154 -0.018759 -0.028207 9.15857 1.86887 0.71200 -0.019847 -0.007684 -0.012023 13.27935 2.64893 1.64339 0.037159 0.011963 0.031322 0.48183 1.85584 12.88591 0.012458 0.001628 0.009635 8.96124 4.04517 1.18318 -0.002066 -0.001731 -0.003953 7.04311 5.22808 2.22872 0.047569 -0.036552 0.022571 8.48819 4.11837 6.12659 -0.002125 -0.001540 -0.000029 10.39060 2.87603 5.07192 -0.045588 0.034067 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-0.019603 0.010704 0.014123 7.06928 0.84620 0.62324 -0.071834 0.043220 0.002927 11.26025 6.60459 10.34206 -0.034826 -0.027565 -0.020616 3.75348 2.86732 12.19886 0.012074 -0.017065 0.006138 ----------------------------------------------------------------------------------- total drift: -0.042079 -0.059964 0.046082 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4715223330 eV energy without entropy= -1428.5200370227 energy(sigma->0) = -1428.48769390 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 1) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) : 0.1138367E+00 (-0.1185063E+01) number of electron 692.0000051 magnetization augmentation part 29.4976893 magnetization free energy = -0.142835769231E+04 energy without entropy= -0.142840871818E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 2) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) :-0.3153319E-01 (-0.4372884E-01) number of electron 692.0000051 magnetization augmentation part 29.4995237 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9550 0.9550 free energy = -0.142838922549E+04 energy without entropy= -0.142844045725E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 3) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) : 0.5453454E-02 (-0.1626249E-02) number of electron 692.0000051 magnetization augmentation part 29.4975648 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3718 1.1291 1.6144 free energy = -0.142838377204E+04 energy without entropy= -0.142843455452E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 4) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) : 0.1388110E-02 (-0.7495140E-03) number of electron 692.0000051 magnetization augmentation part 29.4967777 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3380 2.1189 0.9475 0.9475 free energy = -0.142838238393E+04 energy without entropy= -0.142843368809E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 5) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) : 0.6933646E-05 (-0.1543912E-03) number of electron 692.0000051 magnetization augmentation part 29.4974052 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3212 2.3873 1.1031 1.1031 0.6912 free energy = -0.142838237700E+04 energy without entropy= -0.142843320840E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 6) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) : 0.6230657E-05 (-0.3031961E-04) number of electron 692.0000051 magnetization augmentation part 29.4979395 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2440 2.2853 1.2324 1.2324 0.7351 0.7351 free energy = -0.142838237076E+04 energy without entropy= -0.142843343556E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 7) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) : 0.1998492E-04 (-0.6015526E-05) number of electron 692.0000051 magnetization augmentation part 29.4977918 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2983 2.4656 1.4390 1.4390 0.9091 0.9091 0.6279 free energy = -0.142838235078E+04 energy without entropy= -0.142843343393E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.5365473E-05 (-0.2142731E-05) number of electron 692.0000051 magnetization augmentation part 29.4977918 magnetization free energy = -0.142838234541E+04 energy without entropy= -0.142843351830E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1108 2 -55.2165 3 -55.2360 4 -57.1628 5 -55.0769 6 -55.2812 7 -55.2968 8 -55.1840 9 -57.2242 10 -57.2250 11 -55.3017 12 -54.3896 13 -54.2675 14 -55.8223 15 -54.3204 16 -54.4417 17 -55.6459 18 -54.2431 19 -54.3330 20 -55.3706 21 -54.3909 22 -54.2316 23 -57.3968 24 -55.4840 25 -55.4842 26 -57.4345 27 -55.3978 28 -55.4923 29 -55.4560 30 -55.3161 31 -57.3671 32 -57.4311 33 -55.2953 34 -54.1024 35 -54.0643 36 -55.4087 37 -53.8659 38 -54.1276 39 -55.5633 40 -54.1320 41 -54.3043 42 -55.2636 43 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alpha+bet : -6.2189 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9820 2.00000 2 -22.6761 2.00000 3 -22.6686 2.00000 4 -22.6445 2.00000 5 -22.6319 2.00000 6 -22.6249 2.00000 7 -22.5575 2.00000 8 -22.5251 2.00000 9 -22.5100 2.00000 10 -22.3611 2.00000 11 -22.3350 2.00000 12 -22.2831 2.00000 13 -22.2584 2.00000 14 -22.2511 2.00000 15 -22.2135 2.00000 16 -22.2002 2.00000 17 -22.1673 2.00000 18 -21.9937 2.00000 19 -21.8384 2.00000 20 -21.7405 2.00000 21 -21.7159 2.00000 22 -21.6817 2.00000 23 -21.6781 2.00000 24 -21.6666 2.00000 25 -21.4498 2.00000 26 -20.2582 2.00000 27 -19.9339 2.00000 28 -19.8729 2.00000 29 -19.8384 2.00000 30 -19.7520 2.00000 31 -19.7154 2.00000 32 -19.7150 2.00000 33 -19.6622 2.00000 34 -19.6260 2.00000 35 -19.3657 2.00000 36 -18.1225 2.00000 37 -18.0586 2.00000 38 -17.9811 2.00000 39 -17.9431 2.00000 40 -17.7338 2.00000 41 -17.2554 2.00000 42 -17.1195 2.00000 43 -17.0881 2.00000 44 -16.9594 2.00000 45 -16.8860 2.00000 46 -16.8236 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 10.141 13.485 -0.001 -0.002 -0.003 0.003 0.007 0.011 13.485 17.930 -0.001 -0.003 -0.004 0.004 0.009 0.014 -0.001 -0.001 -4.302 0.005 -0.003 8.419 -0.008 0.004 -0.002 -0.003 0.005 -4.289 0.002 -0.008 8.398 -0.004 -0.003 -0.004 -0.003 0.002 -4.288 0.004 -0.004 8.394 0.003 0.004 8.419 -0.008 0.004 -18.607 0.012 -0.003 0.007 0.009 -0.008 8.398 -0.004 0.012 -18.577 0.010 0.011 0.014 0.004 -0.004 8.394 -0.003 0.010 -18.567 total augmentation occupancy for first ion, spin component: 1 9.039 -4.305 -0.397 -0.043 -0.297 -0.096 -0.005 -0.067 -4.305 2.202 0.253 0.060 0.231 0.062 0.004 0.044 -0.397 0.253 1.870 -0.199 0.240 0.201 -0.039 0.034 -0.043 0.060 -0.199 1.398 0.214 -0.039 0.119 0.028 -0.297 0.231 0.240 0.214 1.529 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0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -21.3816388 -17.3355068 -18.1864567 -1.8173879 -1.2845639 4.7649829 in kB -14.0145772 -11.3625434 -11.9202977 -1.1912054 -0.8419663 3.1232040 external PRESSURE = -12.4324728 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 -0.033676850 0.000000000 0.074235440 0.000185589 0.000000000 -0.033676850 13.470739210 0.000000000 0.000185589 0.074235440 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470781306 13.470781306 13.470739210 0.074235672 0.074235672 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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3.71888 -0.054381 0.044892 0.061699 9.71654 8.40046 8.21665 0.039383 -0.044046 -0.052907 7.77428 10.62547 2.44673 -0.027518 0.058807 0.003585 6.34017 12.52215 1.72761 0.059127 -0.022305 0.059057 7.85185 1.41176 5.00535 0.024783 -0.070559 -0.014938 9.26236 12.97863 5.73180 -0.053416 0.024641 -0.053891 3.99883 2.69346 3.03753 0.044940 -0.024026 -0.049892 2.82692 3.44028 0.96011 -0.017557 0.020800 0.010257 5.87716 1.52700 12.05063 -0.044496 0.027772 0.043467 7.06582 0.84829 0.62338 0.024873 -0.016456 -0.012722 11.25857 6.60326 10.34106 0.016181 -0.038200 0.031423 3.75407 2.86650 12.19916 0.050719 -0.039607 0.051026 ----------------------------------------------------------------------------------- total drift: -0.014762 -0.065215 0.040150 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.3823454145 eV energy without entropy= -1428.4335183035 energy(sigma->0) = -1428.39940304 d Force =-0.8865524E-01[-0.241E+00, 0.637E-01] d Energy =-0.8917692E-01 0.522E-03 d Force = 0.1492702E+02[ 0.141E+02, 0.157E+02] d Ewald = 0.1492609E+02 0.929E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: 0.089177 1 .order 0.088655 -0.063702 0.241012 (g-gl).g = 0.637E-01 g.g = 0.637E-01 gl.gl = 0.000E+00 g(Force) = 0.637E-01 g(Stress)= 0.000E+00 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.20737 (harmonic = 0.20905) maximal distance =0.00159028 next E = -1428.478122 (d E = -0.00660) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 1) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) :-0.8056608E-01 (-0.7448646E+00) number of electron 692.0000048 magnetization augmentation part 29.5117966 magnetization free energy = -0.142846291686E+04 energy without entropy= -0.142851208072E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 2) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.1940951E-01 (-0.2712878E-01) number of electron 692.0000048 magnetization augmentation part 29.5110270 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9679 0.9679 free energy = -0.142848232637E+04 energy without entropy= -0.142853112694E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 3) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) : 0.3349724E-02 (-0.1049996E-02) number of electron 692.0000048 magnetization augmentation part 29.5114716 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3350 1.1276 1.5423 free energy = -0.142847897665E+04 energy without entropy= -0.142852832712E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 4) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) : 0.7945413E-03 (-0.4527552E-03) number of electron 692.0000048 magnetization augmentation part 29.5117799 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2785 2.0379 1.0185 0.7793 free energy = -0.142847818211E+04 energy without entropy= -0.142852691211E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 5) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) : 0.5982020E-04 (-0.9614721E-04) number of electron 692.0000048 magnetization augmentation part 29.5115099 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3135 2.4018 1.1023 1.1023 0.6476 free energy = -0.142847812229E+04 energy without entropy= -0.142852728793E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 6) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.6128568E-05 (-0.2589961E-04) number of electron 692.0000048 magnetization augmentation part 29.5109666 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2334 2.2607 1.2376 1.2376 0.7607 0.6705 free energy = -0.142847812842E+04 energy without entropy= -0.142852711597E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 7) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) : 0.1340839E-04 (-0.4591413E-05) number of electron 692.0000048 magnetization augmentation part 29.5110973 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2931 2.4494 1.4406 1.4406 0.8981 0.8981 0.6317 free energy = -0.142847811501E+04 energy without entropy= -0.142852704482E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 8) --------------------------------------- eigenvalue-minimisations : 616 total 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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 8.420 -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 8.395 0.004 0.006 8.420 -0.008 0.004 -18.610 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 9.132 -4.361 -0.449 -0.025 -0.307 -0.105 -0.002 -0.069 -4.361 2.235 0.284 0.049 0.237 0.067 0.002 0.045 -0.449 0.284 1.885 -0.199 0.248 0.204 -0.039 0.035 -0.025 0.049 -0.199 1.398 0.209 -0.039 0.119 0.027 -0.307 0.237 0.248 0.209 1.531 0.035 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0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.2902258 -15.6171351 -18.5578304 8.0341612 -0.2089578 5.0681751 in kB -12.6437623 -10.2362381 -12.1637144 5.2659842 -0.1369612 3.3219311 external PRESSURE = -11.6812383 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 -0.033676850 0.000000000 0.074235440 0.000185589 0.000000000 -0.033676850 13.470739210 0.000000000 0.000185589 0.074235440 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470781306 13.470781306 13.470739210 0.074235672 0.074235672 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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12.21773 0.002328 0.000912 0.006745 10.57133 1.46067 12.61620 -0.020256 -0.009872 -0.019079 10.20565 1.90516 0.41483 -0.000583 0.000821 -0.002715 11.17712 2.36752 1.30282 -0.005172 0.005078 -0.001845 12.52146 2.33200 0.92707 0.018100 0.011754 0.023661 12.89513 1.86215 13.14205 -0.000592 -0.000911 0.000374 9.77974 3.36057 3.06300 -0.016205 0.015101 0.008246 8.83023 4.00728 2.26188 0.001896 0.002820 -0.002537 7.76202 4.69088 2.85270 0.017287 -0.005868 0.026508 7.63235 4.73332 4.24027 0.019593 -0.005111 -0.011746 8.57794 4.07027 5.03831 -0.008273 0.014587 0.006780 9.63987 3.38301 4.45990 -0.024242 0.021703 -0.021815 5.39665 5.36533 5.40651 -0.098075 -0.133494 -0.019277 5.11788 6.50556 6.35433 0.013095 -0.017420 -0.017064 6.22709 7.35735 6.34444 -0.002112 0.000333 -0.000014 7.16954 6.86598 5.31572 0.106186 0.062954 -0.030772 6.37075 8.43615 7.21264 0.033833 0.038855 0.006694 5.30230 8.64696 8.07217 -0.022645 0.008920 0.018280 4.14860 7.86387 8.03298 -0.010721 0.002200 -0.010053 4.02634 6.76148 7.18489 -0.041490 -0.039791 -0.014622 3.14634 8.49161 8.94215 -0.095922 -0.044190 -0.002135 5.10086 9.74552 9.04720 0.095086 0.112723 0.029380 3.03551 10.78180 10.01645 0.001389 0.026016 -0.010167 1.67154 10.94055 9.74580 -0.012550 -0.042559 -0.033077 0.99950 12.10907 10.09653 0.007384 -0.008602 -0.008393 1.70075 13.18965 10.63757 0.001141 -0.012148 -0.022444 3.03074 12.98834 11.02425 0.011425 0.039862 0.016960 3.69134 11.79161 10.74169 -0.009016 0.003773 -0.010266 1.48268 3.64296 10.05624 0.013236 0.031109 0.008169 0.08419 3.06780 10.20738 -0.006914 0.003645 0.008180 12.55849 3.56217 9.21941 -0.002692 -0.018675 -0.006135 12.95502 4.27589 8.14018 -0.021825 0.008032 0.016500 0.89387 4.53009 7.86425 -0.006007 0.017285 -0.028288 1.84898 4.18420 8.75722 0.026343 0.006351 -0.005448 11.06326 5.84396 7.92898 0.008866 -0.001483 0.011533 10.85324 6.97038 7.01364 0.031959 -0.017148 -0.005539 11.49953 6.68289 5.80149 -0.000738 0.019331 -0.005582 12.29086 5.43677 5.98916 -0.055201 0.064829 0.034242 11.37290 7.50970 4.68702 -0.013214 0.025427 0.001801 10.61238 8.65701 4.90177 -0.020124 0.023077 0.002952 10.08845 8.99114 6.15355 0.008081 -0.009201 -0.000139 10.16837 8.15404 7.25502 0.007632 -0.017712 -0.012945 9.30925 10.24110 6.02931 0.031574 -0.047791 -0.035513 10.07670 9.64206 3.92304 -0.005650 0.001086 0.008028 8.58747 11.67403 4.14618 -0.003296 0.002650 -0.006561 7.79250 11.56438 3.00046 -0.001189 -0.006461 0.002631 6.99584 12.63545 2.59048 -0.006059 0.005664 -0.002537 7.02866 0.35208 3.33810 0.010489 -0.012845 0.000753 7.86895 0.47500 4.45076 -0.010985 0.011125 0.000454 8.63108 12.88547 4.84944 0.003894 -0.006258 0.008729 5.57775 1.71594 1.94385 0.011051 -0.018368 -0.002719 4.38839 2.44571 2.04870 0.014000 -0.007707 0.006347 3.74545 2.85897 0.88340 0.042649 -0.023922 0.001120 4.27305 2.53887 13.09834 0.002025 -0.002749 0.010860 5.45799 1.80490 13.01795 -0.002365 -0.000885 0.002906 6.13128 1.39931 0.70012 -0.041577 0.021429 -0.000579 12.04411 6.85391 10.95157 -0.019327 -0.034475 0.014008 3.37685 8.48259 1.83588 -0.001173 0.010781 -0.002944 6.18124 2.13392 8.83306 0.013722 -0.002358 -0.021522 8.38359 7.42121 12.36186 -0.009040 -0.003805 0.031067 13.35629 12.98190 4.39456 0.000384 0.000473 0.013914 12.28040 1.02267 10.90333 0.012601 -0.012739 -0.002777 6.70623 5.61430 4.89657 0.006219 -0.020474 0.033885 3.74358 9.65781 9.48127 -0.008043 -0.000212 -0.024725 12.03413 5.00711 7.33605 -0.003078 0.027518 0.011975 9.28431 10.55434 4.66611 -0.000100 -0.002338 -0.003506 3.75566 11.08564 6.71799 -0.033402 -0.019872 0.001729 12.16270 4.83827 12.11313 -0.022353 -0.002705 -0.018279 12.50869 8.95520 10.07337 0.015311 0.006941 0.005826 3.08329 6.23301 2.43987 -0.012604 -0.008953 0.001211 3.29718 10.48422 0.60510 0.006750 -0.003640 0.019311 12.22714 11.44548 12.64029 0.038937 0.052186 -0.005226 7.76137 1.02961 10.18120 -0.008859 -0.002796 0.002115 4.78795 3.81252 7.97689 0.008192 -0.027585 -0.005523 9.74485 5.72013 13.27946 0.006104 0.031794 0.003873 6.46529 8.40166 11.40193 0.006508 0.007166 -0.003176 10.92820 2.74277 2.61590 -0.044866 0.030461 -0.001370 11.91831 11.25327 5.04930 -0.001987 -0.005243 0.010249 1.50126 1.27035 4.57653 0.006672 0.006740 0.022565 10.31505 13.28711 10.31144 -0.017821 -0.005657 -0.013874 2.24485 3.71423 11.02708 0.017443 0.000550 -0.018944 1.23133 1.00869 10.84061 0.034410 -0.006059 0.004280 4.69801 4.41550 5.11794 -0.010556 0.018010 0.008673 8.16484 7.42348 4.87307 -0.015230 0.024728 0.018051 2.00630 8.09374 9.15345 -0.006220 -0.025046 -0.011363 5.91422 10.58453 9.38921 -0.011939 -0.006795 -0.002519 6.19799 1.42459 3.14727 0.019798 -0.035800 0.001355 10.50941 5.63890 9.00779 0.009355 -0.023513 -0.006672 13.04330 4.87386 5.21394 -0.008416 0.009172 -0.014170 8.75251 10.85963 6.93309 0.008508 -0.014545 0.011655 10.21791 9.66036 2.71535 -0.003800 0.005956 0.002492 1.32514 9.91092 11.91785 0.021526 0.021042 0.012990 1.02876 5.26440 0.46652 -0.022288 -0.026493 -0.004964 5.20321 10.34932 2.41133 0.026766 0.021983 -0.012359 5.35632 11.61198 4.54442 0.046245 0.043352 0.002773 2.19352 9.20446 6.18995 -0.028620 -0.019869 0.014416 2.05257 7.93043 4.05890 -0.050770 -0.044934 -0.003629 6.46746 11.55063 6.70130 -0.032526 0.025149 0.011560 7.51907 0.06964 7.70643 0.002004 0.034339 0.024543 3.60488 1.71642 8.49629 0.031367 -0.022691 -0.007760 2.54752 13.14250 7.49483 -0.009299 -0.029371 -0.014060 5.35465 6.17924 9.68940 0.031257 -0.032960 0.008912 8.92909 3.27786 11.85749 -0.027022 0.036768 -0.005452 10.26954 7.66812 0.77747 -0.022130 -0.008853 -0.006260 12.00904 9.40137 0.84792 0.014498 0.022594 -0.007584 10.11568 11.46011 11.04194 0.028222 0.011868 0.003188 8.38019 9.71950 10.93828 -0.009535 -0.024053 -0.004006 1.21687 11.84361 0.10293 -0.007507 0.002697 0.011480 1.77897 12.53172 2.42281 0.002898 0.003111 0.012104 11.04407 13.03977 3.24934 0.018051 -0.004662 -0.013207 10.48467 12.25149 0.97727 0.005239 -0.002700 -0.012934 1.47199 1.83282 7.60853 0.058048 0.039942 -0.001053 10.89291 12.19466 7.70730 -0.045415 -0.035434 -0.000864 9.80520 1.09046 11.93864 -0.024600 -0.011629 -0.014673 9.15837 1.86879 0.71188 -0.017382 -0.007803 -0.014131 13.27972 2.64905 1.64370 0.023444 0.006177 0.018021 0.48195 1.85586 12.88601 0.010650 0.002459 0.011764 8.96122 4.04515 1.18314 -0.005934 -0.001866 0.019045 7.04358 5.22772 2.22895 0.039148 -0.029992 0.012430 8.48817 4.11835 6.12659 -0.000440 -0.002242 -0.016953 10.39014 2.87637 5.07167 -0.043320 0.032008 -0.017604 7.24416 9.08542 7.22059 0.037420 0.037126 0.007171 3.13192 6.14517 7.16732 -0.044408 -0.033332 -0.006908 1.09837 10.13975 9.28768 -0.028138 -0.018588 -0.013632 13.40077 12.10172 9.93683 -0.003988 -0.031056 -0.018131 3.59129 0.31951 11.54046 0.028947 0.017927 0.015313 4.73137 11.66986 11.03319 -0.009481 0.029188 0.010099 13.22095 3.33357 11.21645 0.007060 -0.004611 -0.000322 11.50163 3.39806 9.42197 -0.019126 -0.011938 0.023091 1.16651 5.00759 6.92305 0.014569 0.001485 -0.009187 2.90185 4.39760 8.57936 0.010320 0.002401 -0.017844 11.80953 7.25897 3.71888 -0.022761 0.018133 0.012964 9.71616 8.40103 8.21666 0.016214 -0.021090 -0.011142 7.77498 10.62533 2.44731 -0.020188 0.015220 -0.011341 6.34003 12.52289 1.72795 0.015418 -0.019825 0.005263 7.85127 1.41160 5.00472 0.017262 -0.011368 0.009841 9.26229 12.97803 5.73117 -0.009717 0.017449 0.001987 3.99818 2.69368 3.03763 0.022756 -0.009475 -0.012564 2.82420 3.44158 0.96010 0.052856 -0.022886 0.002435 5.87791 1.52659 12.05009 -0.024760 0.014276 0.020226 7.06856 0.84664 0.62327 -0.052151 0.031023 -0.000300 11.25990 6.60432 10.34185 -0.024240 -0.029835 -0.009832 3.75361 2.86715 12.19892 0.020221 -0.021781 0.015637 ----------------------------------------------------------------------------------- total drift: -0.036132 -0.059771 0.041210 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4781124230 eV energy without entropy= -1428.5269676529 energy(sigma->0) = -1428.49439750 d Force = 0.9550641E-01[-0.217E-04, 0.191E+00] d Energy = 0.9576701E-01-0.261E-03 d Force =-0.1169860E+02[-0.122E+02,-0.112E+02] d Ewald =-0.1169814E+02-0.457E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.2222428E-02 (-0.1759389E+00) number of electron 692.0000046 magnetization augmentation part 29.5103285 magnetization free energy = -0.142848033744E+04 energy without entropy= -0.142853070112E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 2) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.3976357E-02 (-0.5346591E-02) number of electron 692.0000046 magnetization augmentation part 29.5121514 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7868 0.7868 free energy = -0.142848431379E+04 energy without entropy= -0.142853435922E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 3) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) : 0.6598655E-03 (-0.1933808E-03) number of electron 692.0000046 magnetization augmentation part 29.5105717 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2460 0.9492 1.5427 free energy = -0.142848365393E+04 energy without entropy= -0.142853378005E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 4) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) : 0.9070111E-04 (-0.1763395E-03) number of electron 692.0000046 magnetization augmentation part 29.5102957 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3203 2.1977 0.8815 0.8815 free energy = -0.142848356323E+04 energy without entropy= -0.142853369300E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 5) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) : 0.4550740E-05 (-0.2562990E-04) number of electron 692.0000046 magnetization augmentation part 29.5105268 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2584 2.3761 0.9372 0.9372 0.7830 free energy = -0.142848355868E+04 energy without entropy= -0.142853382133E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 6) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) : 0.1404653E-05 (-0.4895475E-05) number of electron 692.0000046 magnetization augmentation part 29.5105268 magnetization free energy = -0.142848355727E+04 energy without entropy= -0.142853382653E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1234 2 -55.2107 3 -55.2317 4 -57.1521 5 -55.0720 6 -55.2753 7 -55.2932 8 -55.1784 9 -57.2146 10 -57.2364 11 -55.3154 12 -54.4014 13 -54.2823 14 -55.8324 15 -54.3350 16 -54.4536 17 -55.6561 18 -54.2415 19 -54.3404 20 -55.3845 21 -54.3941 22 -54.2315 23 -57.4015 24 -55.5140 25 -55.5107 26 -57.4479 27 -55.4159 28 -55.5212 29 -55.4853 30 -55.3364 31 -57.3838 32 -57.4308 33 -55.3102 34 -54.1105 35 -54.0669 36 -55.4226 37 -53.8714 38 -54.1342 39 -55.5639 40 -54.1297 41 -54.2970 42 -55.2463 43 -54.2595 44 -54.1192 45 -57.2979 46 -55.3223 47 -55.4033 48 -57.2900 49 -55.2688 50 -55.4758 51 -55.2452 52 -55.1880 53 -56.9366 54 -57.4893 55 -55.3664 56 -54.1991 57 -54.2868 58 -55.6950 59 -54.1739 60 -54.2677 61 -55.9699 62 -54.3707 63 -54.5477 64 -55.3922 65 -54.6530 66 -54.4978 67 -57.2071 68 -55.3794 69 -55.3806 70 -57.2713 71 -55.2175 72 -55.3248 73 -55.3708 74 -55.2985 75 -57.3097 76 -57.1664 77 -55.2937 78 -54.1526 79 -54.2093 80 -55.7385 81 -54.1215 82 -54.1756 83 -56.4360 84 -55.0199 85 -55.0197 86 -56.0369 87 -55.1734 88 -54.6103 89 -57.8588 90 -55.5877 91 -55.5956 92 -57.7081 93 -55.4014 94 -55.4303 95 -55.4117 96 -55.3907 97 -57.3360 98 -57.2819 99 -55.4400 100 -54.5317 101 -54.4186 102 -55.8532 103 -54.3009 104 -54.5101 105 -55.4566 106 -53.7855 107 -53.8458 108 -53.6478 109 -53.9733 110 -54.0403 111 -70.2471 112 -70.5916 113 -70.9009 114 -70.8666 115 -70.6634 116 -70.5530 117 -70.5625 118 -70.6648 119 -71.1802 120 -70.7823 121 -77.2333 122 -75.8220 123 -75.7992 124 -75.9159 125 -75.9821 126 -76.8517 127 -76.0690 128 -76.1689 129 -76.1264 130 -76.1307 131 -77.2927 132 -76.0876 133 -75.9338 134 -75.5239 135 -75.7425 136 -77.1751 137 -75.8474 138 -76.0146 139 -75.9986 140 -75.8833 141 -77.1178 142 -76.6791 143 -76.4241 144 -76.0459 145 -75.9695 146 -37.9439 147 -38.0863 148 -37.5937 149 -37.6006 150 -37.7240 151 -37.7320 152 -37.4728 153 -37.4911 154 -37.7382 155 -37.6270 156 -38.3967 157 -38.2042 158 -37.2746 159 -37.4093 160 -36.9509 161 -37.2739 162 -37.3258 163 -37.4098 164 -37.5723 165 -37.4263 166 -38.2708 167 -38.1042 168 -37.2331 169 -37.7057 170 -37.3990 171 -37.4243 172 -37.5956 173 -37.7067 174 -38.0106 175 -37.8458 176 -38.1502 177 -38.2431 178 -37.2431 179 -37.6494 180 -37.3462 181 -37.1862 182 -37.8662 183 -38.0893 184 -38.1752 185 -37.7314 186 -38.3039 187 -38.3382 188 -37.6817 189 -37.7228 190 -37.5778 191 -37.7932 192 -36.8695 193 -37.0335 194 -37.3266 195 -37.5687 196 -39.8249 197 -36.8022 E-fermi : -0.3812 XC(G=0): -7.3708 alpha+bet : -6.2189 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9678 2.00000 2 -22.6433 2.00000 3 -22.6386 2.00000 4 -22.6011 2.00000 5 -22.5997 2.00000 6 -22.5529 2.00000 7 -22.5303 2.00000 8 -22.5189 2.00000 9 -22.4376 2.00000 10 -22.4348 2.00000 11 -22.3930 2.00000 12 -22.3760 2.00000 13 -22.3418 2.00000 14 -22.2840 2.00000 15 -22.2057 2.00000 16 -22.0620 2.00000 17 -22.0510 2.00000 18 -21.9576 2.00000 19 -21.9385 2.00000 20 -21.8884 2.00000 21 -21.8776 2.00000 22 -21.8691 2.00000 23 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-0.038708 -0.073578 0.005965 12.50964 8.95514 10.07406 0.014980 -0.026914 0.027562 3.08249 6.23308 2.43948 -0.011824 0.018896 -0.015898 3.29792 10.48547 0.60596 0.024527 0.058268 0.015699 12.22945 11.44848 12.64000 -0.033197 -0.022392 -0.021571 7.75977 1.03143 10.18065 -0.058407 0.095856 -0.023402 4.78927 3.81065 7.97738 0.042514 -0.034576 0.031116 9.74422 5.72223 13.27891 -0.043786 0.030340 -0.033696 6.46716 8.39999 11.40220 0.065409 -0.084811 0.013322 10.92547 2.74456 2.61608 0.046412 -0.018950 -0.050782 11.91695 11.25087 5.04932 -0.055709 -0.096907 -0.022889 1.50341 1.27230 4.57665 0.095941 0.082194 -0.043601 10.31226 13.28600 10.31112 -0.033749 -0.007972 -0.000473 2.24609 3.71427 11.02653 0.011166 0.006116 -0.020034 1.23320 1.00814 10.84075 -0.010453 0.040668 0.001316 4.69574 4.41414 5.11770 -0.120007 -0.144710 -0.043075 8.16598 7.42589 4.87321 0.082648 0.061798 -0.039335 2.00442 8.09185 9.15313 -0.073623 -0.040939 0.006056 5.91547 10.58613 9.38988 0.093420 0.111697 0.045871 6.19946 1.42224 3.14758 -0.049544 0.045207 -0.044859 10.50976 5.63759 9.00769 -0.001126 -0.013459 0.001832 13.04182 4.87516 5.21422 -0.050804 0.040389 0.030401 8.75356 10.85820 6.93277 0.019807 -0.029309 -0.007497 10.21770 9.66068 2.71562 -0.000365 0.001403 0.001223 1.32623 9.91189 11.91854 0.025238 0.029094 0.012661 1.02763 5.26297 0.46632 -0.024173 -0.004082 -0.019415 5.20458 10.35044 2.41069 0.009539 0.013237 0.008695 5.35899 11.61452 4.54459 0.014783 0.011532 0.003496 2.19206 9.20344 6.19068 -0.010709 -0.011093 -0.001849 2.04963 7.92777 4.05867 -0.007290 -0.002230 -0.002125 6.46544 11.55235 6.70208 -0.003848 -0.003036 -0.000399 7.51923 0.07139 7.70771 0.003005 0.028332 0.020919 3.60681 1.71487 8.49569 0.011781 -0.003387 0.001849 2.54682 13.14098 7.49412 0.020020 -0.020839 -0.010611 5.35663 6.17729 9.69009 -0.006703 -0.008147 -0.017039 8.92735 3.28001 11.85701 0.004703 0.013170 0.013535 10.26839 7.66778 0.77703 -0.015416 -0.002094 -0.005130 12.00966 9.40255 0.84740 0.012945 0.018513 -0.004629 10.11714 11.46059 11.04219 0.021491 0.002878 0.003668 8.37986 9.71823 10.93821 -0.006093 -0.019715 -0.001495 1.21632 11.84380 0.10365 0.005513 0.000644 0.002407 1.77918 12.53188 2.42343 0.005811 0.002035 0.015903 11.04519 13.03947 3.24849 -0.003056 0.003391 0.006382 10.48484 12.25135 0.97657 0.015803 -0.000934 -0.007425 1.47534 1.83515 7.60847 0.014555 0.004932 0.001825 10.89026 12.19259 7.70728 -0.015788 -0.012970 -0.003469 9.80369 1.08976 11.93770 -0.002022 -0.000159 0.004265 9.15743 1.86838 0.71116 0.004032 -0.004650 -0.015980 13.28112 2.64945 1.64481 0.004962 0.000387 0.002533 0.48254 1.85598 12.88661 -0.003430 0.001250 0.011610 8.96096 4.04506 1.18387 -0.007317 0.000903 0.016243 7.04575 5.22606 2.22973 0.007237 -0.005755 -0.008223 8.48813 4.11824 6.12590 -0.002840 0.000210 -0.006182 10.38783 2.87809 5.07066 -0.021193 0.016912 -0.000636 7.24653 9.08765 7.22095 -0.007959 0.007265 0.009182 3.12916 6.14315 7.16698 0.000555 -0.006008 -0.009359 1.09662 10.13839 9.28675 -0.006675 0.000479 -0.002003 13.40050 12.10016 9.93588 0.018715 -0.029113 -0.013320 3.59305 0.32082 11.54149 0.002696 -0.009802 -0.004089 4.73083 11.67136 11.03369 -0.008996 0.025065 0.009391 13.22139 3.33327 11.21630 -0.006199 0.006050 0.024490 11.50057 3.39745 9.42317 0.011593 -0.010474 0.015830 1.16725 5.00770 6.92250 0.012891 0.007675 -0.025384 2.90263 4.39777 8.57840 0.007451 -0.000039 -0.017365 11.80843 7.25984 3.71940 -0.026369 0.023948 0.013758 9.71694 8.39999 8.21620 0.020729 -0.026797 -0.022008 7.77394 10.62599 2.44667 -0.018629 0.013654 -0.009639 6.34070 12.52185 1.72805 0.014489 -0.015405 0.006538 7.85215 1.41119 5.00532 0.013345 -0.011109 0.006272 9.26192 12.97893 5.73145 -0.014071 0.014355 -0.004415 3.99931 2.69322 3.03709 0.017199 -0.006509 -0.001548 2.82721 3.44024 0.96020 0.018514 -0.001286 0.007052 5.87667 1.52730 12.05108 -0.010638 0.005599 -0.002913 7.06557 0.84842 0.62329 -0.007306 0.002859 -0.007230 11.25849 6.60277 10.34120 0.011402 -0.016321 0.017664 3.75457 2.86606 12.19963 0.012453 -0.016075 0.011384 ----------------------------------------------------------------------------------- total drift: -0.032734 -0.054675 0.035995 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4835572719 eV energy without entropy= -1428.5338265256 energy(sigma->0) = -1428.50031369 d Force = 0.5411690E-02[-0.526E-02, 0.161E-01] d Energy = 0.5444849E-02-0.332E-04 d Force = 0.6149243E+01[ 0.608E+01, 0.622E+01] d Ewald = 0.6149245E+01-0.176E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005445 1 .order -0.005412 -0.016084 0.005261 (g-gl).g = 0.191E-01 g.g = 0.191E-01 gl.gl = 0.637E-01 g(Force) = 0.191E-01 g(Stress)= 0.000E+00 ortho = 0.274E-04 gamma = 0.29950 trial = 0.84147 opt step = 0.63408 (harmonic = 0.63408) maximal distance =0.00282751 next E = -1428.484172 (d E = -0.00606) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.4432392E-03 (-0.1064171E-01) number of electron 692.0000046 magnetization augmentation part 29.5107882 magnetization free energy = -0.142848400192E+04 energy without entropy= -0.142853399162E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.2290195E-03 (-0.3123864E-03) number of electron 692.0000046 magnetization augmentation part 29.5103737 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7731 0.7731 free energy = -0.142848423094E+04 energy without entropy= -0.142853430558E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 3) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) : 0.3984080E-04 (-0.1147412E-04) number of electron 692.0000046 magnetization augmentation part 29.5107436 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2311 0.9641 1.4980 free energy = -0.142848419109E+04 energy without entropy= -0.142853428384E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 4) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) : 0.6347902E-05 (-0.9959045E-05) number of electron 692.0000046 magnetization augmentation part 29.5107436 magnetization free energy = -0.142848418475E+04 energy without entropy= -0.142853431782E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1245 2 -55.2105 3 -55.2308 4 -57.1509 5 -55.0718 6 -55.2753 7 -55.2924 8 -55.1780 9 -57.2143 10 -57.2359 11 -55.3139 12 -54.3994 13 -54.2805 14 -55.8307 15 -54.3337 16 -54.4517 17 -55.6556 18 -54.2400 19 -54.3392 20 -55.3829 21 -54.3928 22 -54.2300 23 -57.4024 24 -55.5149 25 -55.5121 26 -57.4486 27 -55.4169 28 -55.5220 29 -55.4866 30 -55.3372 31 -57.3849 32 -57.4320 33 -55.3085 34 -54.1092 35 -54.0654 36 -55.4222 37 -53.8697 38 -54.1325 39 -55.5668 40 -54.1322 41 -54.2998 42 -55.2496 43 -54.2621 44 -54.1214 45 -57.2967 46 -55.3204 47 -55.4012 48 -57.2883 49 -55.2667 50 -55.4735 51 -55.2428 52 -55.1865 53 -56.9336 54 -57.4886 55 -55.3649 56 -54.1973 57 -54.2847 58 -55.6924 59 -54.1715 60 -54.2658 61 -55.9725 62 -54.3745 63 -54.5517 64 -55.3970 65 -54.6572 66 -54.5017 67 -57.2059 68 -55.3786 69 -55.3794 70 -57.2703 71 -55.2168 72 -55.3239 73 -55.3696 74 -55.2977 75 -57.3093 76 -57.1651 77 -55.2962 78 -54.1545 79 -54.2106 80 -55.7393 81 -54.1227 82 -54.1769 83 -56.4345 84 -55.0192 85 -55.0181 86 -56.0349 87 -55.1725 88 -54.6095 89 -57.8593 90 -55.5885 91 -55.5963 92 -57.7084 93 -55.4020 94 -55.4316 95 -55.4123 96 -55.3912 97 -57.3372 98 -57.2831 99 -55.4408 100 -54.5329 101 -54.4205 102 -55.8534 103 -54.3025 104 -54.5111 105 -55.4581 106 -53.7869 107 -53.8476 108 -53.6498 109 -53.9758 110 -54.0423 111 -70.2490 112 -70.5912 113 -70.8971 114 -70.8634 115 -70.6683 116 -70.5533 117 -70.5686 118 -70.6698 119 -71.1785 120 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-11.14796 -79.51106 -73.64731 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.7096086 -15.8486814 -18.4777869 5.6651605 -0.4252343 4.9162894 in kB -12.9186464 -10.3880049 -12.1112499 3.7132247 -0.2787194 3.2223778 external PRESSURE = -11.8059671 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 -0.033676850 0.000000000 0.074235440 0.000185589 0.000000000 -0.033676850 13.470739210 0.000000000 0.000185589 0.074235440 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470781306 13.470781306 13.470739210 0.074235672 0.074235672 0.074234976 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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without entropy= -1428.5343178172 energy(sigma->0) = -1428.50089577 d Force = 0.6301546E-03[-0.363E-04, 0.130E-02] d Energy = 0.6274746E-03 0.268E-05 d Force =-0.1502613E+01[-0.151E+01,-0.150E+01] d Ewald =-0.1502613E+01 0.178E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.1084325E-02 (-0.9457916E-01) number of electron 692.0000041 magnetization augmentation part 29.5064910 magnetization free energy = -0.142848527542E+04 energy without entropy= -0.142853570320E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 2) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) :-0.1877965E-02 (-0.2692145E-02) number of electron 692.0000041 magnetization augmentation part 29.5065820 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8735 0.8735 free energy = -0.142848715338E+04 energy without entropy= -0.142853685005E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 3) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) : 0.2871631E-03 (-0.9510992E-04) number of electron 692.0000041 magnetization augmentation part 29.5058555 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2568 0.9450 1.5686 free energy = -0.142848686622E+04 energy without entropy= -0.142853665368E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 4) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) : 0.1476541E-04 (-0.7052753E-04) number of electron 692.0000041 magnetization augmentation part 29.5053591 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2171 2.0422 0.8045 0.8045 free energy = -0.142848685146E+04 energy without entropy= -0.142853618309E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 5) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.1776920E-05 (-0.1585352E-04) number of electron 692.0000041 magnetization augmentation part 29.5058225 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2179 2.2774 0.9783 0.9783 0.6375 free energy = -0.142848685323E+04 energy without entropy= -0.142853622442E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 6) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) : 0.1523746E-05 (-0.3534698E-05) number of electron 692.0000041 magnetization augmentation part 29.5058225 magnetization free energy = -0.142848685171E+04 energy without entropy= -0.142853610143E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1249 2 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-190.38587 2258.86233 1114.55530 Hartree 5997.96786 9646.53802 6496.62949 -306.16954 1150.91901 204.59003 E(xc) -2772.50150 -2774.39171 -2772.20457 0.92052 5.79790 4.87224 Local -10824.94285-18450.53160-12181.18175 522.06269 -3338.45672 -1239.72705 n-local -1260.01595 -1258.64663 -1257.82164 -8.31912 -0.17590 -5.29107 augment 137.07806 139.32553 140.82619 -0.34750 2.30415 0.27651 Kinetic 11609.57965 11703.47650 11663.96193 -13.67712 -79.79458 -73.99920 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.5777693 -16.5800174 -18.2138133 4.0840544 -0.5438239 5.2767446 in kB -13.4876816 -10.8673585 -11.9382287 2.6768900 -0.3564489 3.4586378 external PRESSURE = -12.0977563 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 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5.23249 11.70901 -0.007693 0.010100 0.009160 8.14791 3.88995 11.39815 0.019090 -0.014587 0.021479 8.82361 6.08500 12.56309 -0.015892 -0.005762 -0.000799 7.18178 7.42906 11.61234 -0.013719 -0.026140 -0.016748 9.23909 8.53995 12.55565 0.015273 0.021754 0.010591 10.24422 8.47826 0.05634 -0.019465 -0.010284 0.002248 11.23382 9.44946 0.08455 0.040336 0.038979 -0.004576 11.20110 10.50420 12.64627 0.001870 0.000032 -0.010457 10.16357 10.61062 11.72046 0.039154 0.023248 -0.001211 9.18350 9.62683 11.66837 -0.019850 -0.014216 -0.009909 12.55158 11.94338 0.42505 -0.003263 0.020346 0.009956 0.41983 12.10498 0.80110 0.016093 0.001628 -0.012980 0.73741 12.50093 2.10500 -0.001491 0.009715 0.033502 13.17657 12.76817 2.99638 0.025754 -0.002835 -0.001180 11.84300 12.74604 2.56603 -0.002292 0.004048 0.015980 11.52457 12.31917 1.29386 0.012952 -0.003393 -0.028794 12.52339 12.28451 5.29012 0.007040 -0.026691 -0.016299 12.57660 12.99997 6.57012 -0.014235 0.004211 0.021800 0.19352 0.48373 6.50486 0.000728 0.006544 0.022178 0.67657 0.53695 5.08032 0.022816 0.015603 -0.030562 0.61301 1.17358 7.64003 -0.016616 -0.015388 0.001477 13.31526 0.93439 8.79042 0.009100 -0.015953 -0.034972 12.15122 0.17069 8.76549 -0.013104 -0.018040 -0.015947 11.75231 12.85901 7.67570 0.023861 0.014795 -0.007513 11.45462 0.27650 10.06006 0.030698 0.017867 0.005274 0.04594 1.49337 10.20445 -0.019649 -0.026873 -0.003635 11.92052 1.44416 12.21778 -0.024392 -0.008242 0.002064 10.56990 1.46000 12.61500 0.018023 0.003027 0.009190 10.20530 1.90508 0.41428 -0.010453 -0.003511 -0.014393 11.17674 2.36813 1.30295 -0.000418 0.010550 -0.003542 12.52265 2.33277 0.92867 -0.024345 -0.004274 -0.003751 12.89524 1.86228 13.14263 0.004354 0.007091 0.022791 9.77818 3.36192 3.06323 -0.001052 0.001670 -0.031679 8.83025 4.00756 2.26200 -0.015102 0.008790 0.013604 7.76356 4.69032 2.85417 -0.001239 0.005834 -0.012966 7.63326 4.73344 4.24034 -0.014965 0.011941 0.037802 8.57755 4.07123 5.03842 0.002297 0.000934 -0.014070 9.63791 3.38476 4.45862 -0.006426 0.007734 0.019077 5.39373 5.36105 5.40674 -0.021118 -0.075080 -0.035963 5.11796 6.50386 6.35330 -0.030001 0.006181 0.027968 6.22761 7.35781 6.34433 -0.001090 0.015287 0.013462 7.17249 6.86785 5.31546 0.029487 0.004968 -0.016309 6.37228 8.43851 7.21328 -0.021755 -0.018369 -0.005305 5.30167 8.64809 8.07324 0.032071 -0.004859 -0.035496 4.14721 7.86358 8.03208 -0.005874 -0.015309 -0.018518 4.02406 6.75898 7.18369 0.020270 0.018933 -0.000440 3.14287 8.48983 8.94139 -0.025105 0.003160 0.000244 5.10322 9.74909 9.04754 0.012359 0.041457 0.031703 3.03529 10.78303 10.01509 -0.016003 -0.028271 -0.027885 1.67086 10.93801 9.74355 -0.006389 0.050483 0.010068 0.99985 12.10801 10.09558 0.000381 -0.041084 -0.028231 1.70146 13.18874 10.63605 0.019691 0.023096 0.013825 3.03141 12.99081 11.02516 0.008198 -0.047186 -0.023501 3.69063 11.79253 10.74113 -0.003988 0.044245 0.008008 1.48332 3.64531 10.05633 0.001241 -0.001255 -0.019161 0.08414 3.06815 10.20784 0.026097 0.000461 -0.013195 12.55775 3.56066 9.21916 -0.014167 0.001623 0.006045 12.95395 4.27667 8.14107 0.018306 0.007270 -0.013134 0.89372 4.53101 7.86310 0.006237 -0.006894 0.027023 1.85009 4.18502 8.75615 -0.030316 0.020695 -0.017211 11.06407 5.84391 7.92966 0.002159 0.006502 -0.008588 10.85517 6.96980 7.01357 -0.027113 0.035561 0.021921 11.49938 6.68466 5.80107 0.001686 0.010886 0.005866 12.28895 5.43993 5.98980 -0.002988 0.013617 0.011973 11.37180 7.51176 4.68717 -0.006027 0.008978 0.003428 10.61121 8.65836 4.90177 0.022804 -0.024455 -0.013958 10.08909 8.99026 6.15360 -0.005919 0.001886 -0.003655 10.16910 8.15246 7.25410 0.006109 -0.002547 0.009824 9.31039 10.23888 6.02829 -0.006330 0.005962 0.002837 10.07616 9.64231 3.92317 -0.012284 0.012701 0.000973 8.58729 11.67419 4.14590 0.011121 -0.016602 0.019057 7.79227 11.56412 3.00063 -0.011423 0.018942 -0.003829 6.99573 12.63550 2.59046 0.031379 -0.036989 0.012572 7.02953 0.35100 3.33818 -0.002291 0.003491 -0.003725 7.86854 0.47522 4.45096 0.034903 -0.042312 0.016442 8.63103 12.88524 4.84984 -0.019847 0.016242 -0.011108 5.57829 1.71462 1.94420 -0.014226 -0.000797 0.032518 4.38994 2.44480 2.04916 0.028877 -0.020450 0.007277 3.74854 2.85728 0.88375 -0.006575 0.007363 0.019732 4.27350 2.53845 13.09900 0.016751 -0.013640 -0.005173 5.45738 1.80511 13.01821 -0.024051 0.013730 0.004301 6.12852 1.40065 0.70012 0.021009 -0.019366 0.007575 12.04247 6.85149 10.95243 0.000960 0.029937 -0.010732 3.37699 8.48370 1.83580 0.012552 0.009446 0.010444 6.18241 2.13436 8.83165 0.001228 0.013223 -0.005217 8.38259 7.42042 12.36419 -0.011145 0.006737 0.009937 13.35629 12.98175 4.39494 0.005430 0.007387 0.005423 12.28060 1.02139 10.90359 -0.033627 -0.027385 0.008276 6.70728 5.61252 4.89881 -0.005595 0.016539 0.011753 3.74287 9.65834 9.47966 0.005518 0.017344 -0.005521 12.03384 5.00937 7.33704 0.022378 -0.005291 0.007914 9.28437 10.55400 4.66576 -0.009294 0.002189 -0.001075 3.75332 11.08455 6.71831 0.010387 0.006883 -0.005701 12.15976 4.83514 12.11227 -0.010875 -0.003724 -0.007300 12.51017 8.95479 10.07465 0.012438 -0.027909 0.025865 3.08204 6.23331 2.43917 -0.008740 0.017524 -0.012191 3.29848 10.48658 0.60651 0.005889 -0.002562 0.017867 12.22979 11.44923 12.63963 -0.019936 -0.013867 -0.015105 7.75849 1.03321 10.18019 0.023888 -0.045113 0.024403 4.79025 3.80953 7.97791 -0.039044 0.007028 -0.041311 9.74349 5.72337 13.27833 0.042542 -0.009566 0.034856 6.46860 8.39840 11.40244 -0.022789 0.031154 -0.011836 10.92516 2.74494 2.61542 0.024346 -0.006222 -0.013328 11.91582 11.24889 5.04906 0.045871 0.074060 0.015967 1.50534 1.27399 4.57619 -0.051338 -0.051118 0.039770 10.31096 13.28558 10.31096 0.008769 0.009437 -0.014475 2.24666 3.71437 11.02601 0.016867 0.008867 -0.006205 1.23370 1.00854 10.84083 -0.014994 0.002229 -0.012847 4.69344 4.41187 5.11709 0.058716 0.087987 0.025953 8.16735 7.42751 4.87279 -0.088203 -0.040692 0.029929 2.00288 8.09065 9.15306 0.051718 0.008420 -0.014310 5.91703 10.58805 9.39067 -0.072776 -0.059922 -0.025397 6.19925 1.42209 3.14707 -0.012833 0.013493 -0.012945 10.50988 5.63694 9.00765 -0.013760 -0.008967 0.019504 13.04068 4.87610 5.21464 0.002431 0.000460 -0.023956 8.75416 10.85734 6.93264 0.002573 -0.009105 0.014502 10.21762 9.66081 2.71571 0.003156 0.000021 -0.023174 1.32696 9.91264 11.91896 0.019830 0.008797 0.016449 1.02690 5.26243 0.46597 -0.018227 0.002634 -0.017520 5.20520 10.35101 2.41059 -0.005502 0.002919 0.020478 5.36010 11.61554 4.54469 0.010058 0.009591 0.007643 2.19140 9.20293 6.19092 0.006943 -0.001558 -0.017371 2.04853 7.92685 4.05857 -0.002818 0.000300 -0.004838 6.46472 11.55287 6.70232 -0.013400 0.017009 0.008507 7.51933 0.07240 7.70844 0.007799 0.016903 0.014467 3.60761 1.71431 8.49552 0.017855 -0.017146 -0.006267 2.54687 13.14016 7.49372 -0.000054 -0.011765 -0.005621 5.35719 6.17652 9.69006 -0.003194 -0.008128 -0.013294 8.92684 3.28092 11.85705 0.002000 0.010942 0.010704 10.26777 7.66762 0.77682 -0.007966 0.012499 -0.009570 12.01007 9.40321 0.84717 -0.000469 0.012798 -0.012055 10.11795 11.46081 11.04232 0.013213 -0.009552 0.005549 8.37964 9.71751 10.93815 0.011889 -0.013931 0.010277 1.21623 11.84387 0.10393 -0.000256 0.003870 0.010706 1.77933 12.53197 2.42387 0.011394 0.001093 0.013802 11.04553 13.03941 3.24830 0.003411 -0.000058 -0.000843 10.48513 12.25128 0.97623 0.004679 0.000148 -0.007688 1.47667 1.83600 7.60847 0.005465 -0.002752 0.003041 10.88914 12.19172 7.70722 -0.000989 -0.000220 -0.002351 9.80316 1.08952 11.93745 -0.008693 -0.004639 -0.003362 9.15716 1.86818 0.71069 0.005693 -0.002867 -0.012322 13.28166 2.64958 1.64522 0.008702 0.003153 0.009329 0.48269 1.85604 12.88697 -0.007154 0.000285 0.010504 8.96076 4.04504 1.18437 -0.002997 0.001941 -0.020415 7.04659 5.22541 2.22987 -0.001285 0.000721 -0.008866 8.48807 4.11821 6.12555 -0.003508 0.001005 0.021227 10.38673 2.87891 5.07031 -0.005123 0.006336 0.003763 7.24720 9.08850 7.22121 -0.011987 0.003489 0.008075 3.12825 6.14239 7.16672 -0.001244 -0.006081 -0.008684 1.09594 10.13797 9.28642 -0.016124 -0.022729 -0.014421 13.40067 12.09920 9.93536 0.012106 -0.016248 -0.009940 3.59367 0.32110 11.54177 0.007866 0.010231 0.006611 4.73053 11.67223 11.03401 -0.011940 0.014578 0.001976 13.22144 3.33325 11.21660 -0.002201 0.004644 0.013282 11.50037 3.39708 9.42381 0.006847 -0.008513 0.010801 1.16769 5.00785 6.92196 -0.000393 0.000456 -0.012232 2.90298 4.39783 8.57782 0.011497 0.001136 -0.018139 11.80767 7.26049 3.71979 -0.010973 0.013315 -0.014121 9.71750 8.39925 8.21572 0.008613 -0.017215 -0.002174 7.77332 10.62642 2.44631 -0.012321 -0.005104 -0.011635 6.34115 12.52127 1.72820 -0.003306 -0.010107 -0.012788 7.85265 1.41087 5.00561 0.006700 0.004922 0.009337 9.26158 12.97945 5.73147 -0.001260 0.007624 0.009312 3.99995 2.69297 3.03687 0.005568 0.001017 0.020117 2.82849 3.43977 0.96034 0.018119 -0.001385 0.009046 5.87608 1.52763 12.05140 0.004060 -0.003576 -0.023016 7.06446 0.84907 0.62320 0.002238 -0.003167 -0.007085 11.25818 6.60200 10.34124 0.003123 -0.013025 0.008078 3.75509 2.86545 12.20005 -0.008947 -0.001993 -0.011143 ----------------------------------------------------------------------------------- total drift: -0.021582 -0.057265 0.038894 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4868517087 eV energy without entropy= -1428.5361014272 energy(sigma->0) = -1428.50326828 d Force = 0.2656324E-02[-0.291E-02, 0.823E-02] d Energy = 0.2666962E-02-0.106E-04 d Force = 0.5822192E+01[ 0.580E+01, 0.585E+01] d Ewald = 0.5822185E+01 0.671E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002667 1 .order -0.002656 -0.008225 0.002912 (g-gl).g = 0.210E-01 g.g = 0.211E-01 gl.gl = 0.191E-01 g(Force) = 0.211E-01 g(Stress)= 0.000E+00 ortho = 0.175E-03 gamma = 1.09901 trial = 0.38568 opt step = 0.28483 (harmonic = 0.28483) maximal distance =0.00181474 next E = -1428.487222 (d E = -0.00304) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.2578692E-03 (-0.6434554E-02) number of electron 692.0000042 magnetization augmentation part 29.5069682 magnetization free energy = -0.142848711110E+04 energy without entropy= -0.142853623144E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 2) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) :-0.1286012E-03 (-0.1820256E-03) number of electron 692.0000042 magnetization augmentation part 29.5069591 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8526 0.8526 free energy = -0.142848723970E+04 energy without entropy= -0.142853650009E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 3) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) : 0.1936790E-04 (-0.6358439E-05) number of electron 692.0000042 magnetization augmentation part 29.5071339 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2348 0.9452 1.5245 free energy = -0.142848722033E+04 energy without entropy= -0.142853641899E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 4) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) : 0.1436449E-05 (-0.4554938E-05) number of electron 692.0000042 magnetization augmentation part 29.5071339 magnetization free energy = -0.142848721890E+04 energy without entropy= -0.142853646766E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1246 2 -55.2131 3 -55.2329 4 -57.1521 5 -55.0748 6 -55.2781 7 -55.2945 8 -55.1798 9 -57.2170 10 -57.2376 11 -55.3224 12 -54.4069 13 -54.2894 14 -55.8377 15 -54.3425 16 -54.4605 17 -55.6561 18 -54.2385 19 -54.3380 20 -55.3814 21 -54.3903 22 -54.2286 23 -57.4019 24 -55.5115 25 -55.5088 26 -57.4466 27 -55.4136 28 -55.5184 29 -55.4834 30 -55.3332 31 -57.3825 32 -57.4308 33 -55.3057 34 -54.1067 35 -54.0628 36 -55.4208 37 -53.8670 38 -54.1302 39 -55.5651 40 -54.1303 41 -54.2985 42 -55.2475 43 -54.2599 44 -54.1198 45 -57.2971 46 -55.3234 47 -55.4042 48 -57.2890 49 -55.2697 50 -55.4750 51 -55.2444 52 -55.1891 53 -56.9334 54 -57.4868 55 -55.3613 56 -54.1951 57 -54.2816 58 -55.6901 59 -54.1698 60 -54.2637 61 -55.9701 62 -54.3732 63 -54.5507 64 -55.3975 65 -54.6567 66 -54.5000 67 -57.2093 68 -55.3859 69 -55.3859 70 -57.2737 71 -55.2233 72 -55.3308 73 -55.3764 74 -55.3051 75 -57.3157 76 -57.1685 77 -55.3050 78 -54.1630 79 -54.2174 80 -55.7449 81 -54.1301 82 -54.1834 83 -56.4342 84 -55.0187 85 -55.0185 86 -56.0355 87 -55.1737 88 -54.6102 89 -57.8566 90 -55.5858 91 -55.5932 92 -57.7074 93 -55.3994 94 -55.4286 95 -55.4088 96 -55.3882 97 -57.3346 98 -57.2798 99 -55.4403 100 -54.5320 101 -54.4193 102 -55.8504 103 -54.3019 104 -54.5105 105 -55.4518 106 -53.7799 107 -53.8404 108 -53.6432 109 -53.9699 110 -54.0348 111 -70.2491 112 -70.5940 113 -70.8954 114 -70.8606 115 -70.6729 116 -70.5504 117 -70.5785 118 -70.6789 119 -71.1744 120 -70.7784 121 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0.002561 11.37185 7.51164 4.68720 0.001868 -0.003117 -0.000881 10.61140 8.65810 4.90176 0.010516 -0.007884 -0.009945 10.08898 8.99046 6.15355 -0.000427 -0.008155 0.000211 10.16906 8.15255 7.25419 0.001295 0.004598 0.007922 9.31030 10.23908 6.02838 -0.006794 0.006173 0.002331 10.07623 9.64227 3.92321 -0.010552 0.011219 -0.003735 8.58735 11.67412 4.14594 0.004301 -0.006785 0.013083 7.79217 11.56429 3.00052 0.003023 0.001183 0.006644 6.99584 12.63537 2.59053 0.013528 -0.015264 0.003801 7.02930 0.35127 3.33811 0.011369 -0.012451 0.002939 7.86869 0.47508 4.45100 0.015520 -0.020594 0.005675 8.63094 12.88545 4.84975 -0.005494 -0.005053 -0.003995 5.57811 1.71487 1.94411 -0.000325 -0.010181 0.026857 4.38982 2.44487 2.04905 0.019661 -0.014282 0.010689 3.74809 2.85752 0.88370 0.007290 -0.001123 0.015219 4.27359 2.53842 13.09893 0.000670 -0.003548 -0.003451 5.45735 1.80515 13.01820 -0.010728 0.005521 0.001818 6.12888 1.40048 0.70006 0.007952 -0.011038 0.012597 12.04271 6.85167 10.95242 -0.005165 0.028100 -0.014470 3.37696 8.48355 1.83580 0.011570 0.010735 0.008232 6.18226 2.13431 8.83184 0.003043 0.010498 -0.008827 8.38273 7.42052 12.36389 -0.011833 0.002746 0.013054 13.35628 12.98176 4.39490 0.004747 0.005487 0.003525 12.28072 1.02162 10.90352 -0.037583 -0.029815 0.009500 6.70713 5.61268 4.89851 0.000282 0.013677 0.015266 3.74293 9.65828 9.47989 0.004203 0.014919 -0.009163 12.03386 5.00909 7.33690 0.017595 0.000094 0.008809 9.28437 10.55406 4.66581 -0.006735 -0.000526 -0.001217 3.75355 11.08455 6.71819 0.008188 0.015437 0.003018 12.16017 4.83563 12.11237 -0.018140 -0.018348 -0.005936 12.50997 8.95489 10.07445 0.013877 -0.025523 0.025246 3.08221 6.23325 2.43928 -0.010016 0.016666 -0.012318 3.29829 10.48621 0.60631 0.010367 0.009858 0.018454 12.22955 11.44884 12.63975 -0.018969 -0.010698 -0.014156 7.75893 1.03263 10.18035 0.003961 -0.012734 0.012736 4.78991 3.80994 7.97774 -0.018610 -0.005000 -0.024282 9.74372 5.72294 13.27852 0.022047 0.002210 0.018485 6.46811 8.39893 11.40236 -0.002076 0.004856 -0.006312 10.92541 2.74473 2.61558 0.022472 -0.005067 -0.020017 11.91620 11.24956 5.04913 0.021286 0.032753 0.008064 1.50469 1.27342 4.57631 -0.016146 -0.018930 0.021869 10.31148 13.28576 10.31102 -0.003001 0.004674 -0.012207 2.24643 3.71434 11.02618 0.016536 0.007831 -0.010125 1.23345 1.00847 10.84080 -0.008692 0.007859 -0.009118 4.69418 4.41255 5.11726 0.016645 0.035557 0.010654 8.16692 7.42693 4.87289 -0.048394 -0.014113 0.015192 2.00340 8.09109 9.15310 0.022201 -0.004741 -0.010302 5.91654 10.58745 9.39042 -0.035156 -0.021196 -0.009367 6.19921 1.42228 3.14718 -0.017746 0.017471 -0.016606 10.50983 5.63719 9.00767 -0.009434 -0.011695 0.013990 13.04107 4.87577 5.21451 -0.009683 0.009789 -0.012282 8.75394 10.85766 6.93270 0.006641 -0.014184 0.010122 10.21765 9.66075 2.71567 0.001733 0.000811 -0.015810 1.32670 9.91238 11.91880 0.020993 0.013518 0.015679 1.02716 5.26266 0.46607 -0.019714 -0.000575 -0.017133 5.20495 10.35079 2.41066 -0.000298 0.006292 0.015982 5.35964 11.61511 4.54466 0.013530 0.012375 0.006463 2.19166 9.20313 6.19081 0.001047 -0.004658 -0.012244 2.04901 7.92726 4.05861 -0.006949 -0.003198 -0.004213 6.46504 11.55262 6.70221 -0.012687 0.013686 0.007001 7.51929 0.07202 7.70817 0.006414 0.020333 0.016402 3.60728 1.71456 8.49560 0.017585 -0.014833 -0.004874 2.54690 13.14048 7.49387 0.003261 -0.014590 -0.007229 5.35692 6.17685 9.69003 -0.001569 -0.009829 -0.012551 8.92708 3.28054 11.85707 0.000587 0.013130 0.010227 10.26801 7.66768 0.77690 -0.010363 0.008181 -0.008385 12.00993 9.40296 0.84726 0.003268 0.014546 -0.010126 10.11764 11.46072 11.04227 0.015793 -0.005646 0.004887 8.37972 9.71778 10.93817 0.006917 -0.015730 0.006971 1.21629 11.84384 0.10381 0.000389 0.003229 0.009260 1.77928 12.53193 2.42371 0.009701 0.001483 0.014090 11.04537 13.03945 3.24840 0.003178 0.000319 -0.000332 10.48504 12.25131 0.97636 0.006961 -0.000157 -0.007981 1.47611 1.83563 7.60848 0.010864 0.001699 0.002537 10.88961 12.19208 7.70724 -0.007013 -0.005158 -0.002427 9.80339 1.08963 11.93758 -0.008590 -0.004272 -0.002613 9.15729 1.86826 0.71086 0.003680 -0.003569 -0.013161 13.28143 2.64952 1.64504 0.009144 0.002872 0.008729 0.48261 1.85601 12.88684 -0.005051 0.000679 0.010923 8.96083 4.04505 1.18419 -0.004033 0.001464 -0.010366 7.04623 5.22568 2.22979 0.003235 -0.002680 -0.007243 8.48809 4.11822 6.12569 -0.003164 0.000670 0.013183 10.38717 2.87859 5.07047 -0.010976 0.010300 0.001347 7.24688 9.08814 7.22112 -0.007850 0.006515 0.008244 3.12867 6.14272 7.16681 -0.003828 -0.007914 -0.008703 1.09623 10.13817 9.28657 -0.015015 -0.017824 -0.011912 13.40064 12.09955 9.93556 0.012550 -0.019707 -0.011140 3.59339 0.32094 11.54163 0.008168 0.006764 0.005084 4.73064 11.67191 11.03389 -0.011246 0.017681 0.003940 13.22140 3.33328 11.21653 -0.002423 0.004299 0.014729 11.50049 3.39722 9.42356 0.006071 -0.009146 0.012618 1.16752 5.00780 6.92213 0.003273 0.002038 -0.014796 2.90284 4.39780 8.57804 0.010761 0.001054 -0.017977 11.80794 7.26026 3.71966 -0.014838 0.015775 -0.006853 9.71730 8.39951 8.21588 0.011535 -0.019367 -0.006654 7.77355 10.62627 2.44645 -0.013995 -0.000227 -0.011377 6.34099 12.52149 1.72815 0.001503 -0.011658 -0.007917 7.85246 1.41098 5.00550 0.008636 0.000823 0.008744 9.26169 12.97925 5.73145 -0.004154 0.009590 0.006337 3.99971 2.69307 3.03696 0.009168 -0.001226 0.013516 2.82796 3.43998 0.96029 0.020648 -0.002854 0.008141 5.87631 1.52750 12.05125 -0.000796 -0.000589 -0.016136 7.06494 0.84878 0.62322 -0.003555 0.000392 -0.006564 11.25835 6.60231 10.34127 0.002940 -0.014785 0.008967 3.75489 2.86568 12.19989 -0.002664 -0.006206 -0.004654 ----------------------------------------------------------------------------------- total drift: -0.026850 -0.060340 0.036920 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4872188984 eV energy without entropy= -1428.5364676558 energy(sigma->0) = -1428.50363515 d Force = 0.3639610E-03[-0.337E-04, 0.762E-03] d Energy = 0.3671897E-03-0.323E-05 d Force =-0.1517699E+01[-0.152E+01,-0.152E+01] d Ewald =-0.1517699E+01-0.257E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.7602974E-03 (-0.8714715E-02) number of electron 692.0000041 magnetization augmentation part 29.5077250 magnetization free energy = -0.142848798063E+04 energy without entropy= -0.142853730280E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 2) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) :-0.1800899E-03 (-0.2368214E-03) number of electron 692.0000041 magnetization augmentation part 29.5076058 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9311 0.9311 free energy = -0.142848816072E+04 energy without entropy= -0.142853743409E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 3) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) : 0.1639347E-04 (-0.9183049E-05) number of electron 692.0000041 magnetization augmentation part 29.5075738 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3381 1.0461 1.6301 free energy = -0.142848814433E+04 energy without entropy= -0.142853741538E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 4) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) : 0.4002723E-05 (-0.2979254E-05) number of electron 692.0000041 magnetization augmentation part 29.5075738 magnetization free energy = -0.142848814033E+04 energy without entropy= -0.142853734759E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1265 2 -55.2134 3 -55.2328 4 -57.1512 5 -55.0756 6 -55.2789 7 -55.2947 8 -55.1801 9 -57.2173 10 -57.2364 11 -55.3238 12 -54.4083 13 -54.2918 14 -55.8389 15 -54.3445 16 -54.4623 17 -55.6553 18 -54.2368 19 -54.3368 20 -55.3798 21 -54.3887 22 -54.2267 23 -57.4015 24 -55.5125 25 -55.5097 26 -57.4452 27 -55.4144 28 -55.5193 29 -55.4844 30 -55.3339 31 -57.3811 32 -57.4303 33 -55.3049 34 -54.1056 35 -54.0616 36 -55.4211 37 -53.8655 38 -54.1292 39 -55.5665 40 -54.1318 41 -54.2995 42 -55.2491 43 -54.2610 44 -54.1214 45 -57.2985 46 -55.3224 47 -55.4030 48 -57.2901 49 -55.2691 50 -55.4738 51 -55.2435 52 -55.1885 53 -56.9315 54 -57.4866 55 -55.3618 56 -54.1950 57 -54.2809 58 -55.6905 59 -54.1700 60 -54.2645 61 -55.9701 62 -54.3740 63 -54.5510 64 -55.3980 65 -54.6570 66 -54.5005 67 -57.2112 68 -55.3833 69 -55.3836 70 -57.2745 71 -55.2214 72 -55.3287 73 -55.3744 74 -55.3032 75 -57.3167 76 -57.1683 77 -55.3053 78 -54.1638 79 -54.2177 80 -55.7447 81 -54.1308 82 -54.1834 83 -56.4335 84 -55.0196 85 -55.0183 86 -56.0355 87 -55.1735 88 -54.6100 89 -57.8562 90 -55.5859 91 -55.5930 92 -57.7070 93 -55.3990 94 -55.4284 95 -55.4083 96 -55.3873 97 -57.3355 98 -57.2801 99 -55.4417 100 -54.5332 101 -54.4208 102 -55.8503 103 -54.3037 104 -54.5119 105 -55.4492 106 -53.7766 107 -53.8380 108 -53.6400 109 -53.9677 110 -54.0311 111 -70.2501 112 -70.5918 113 -70.8924 114 -70.8573 115 -70.6752 116 -70.5528 117 -70.5805 118 -70.6801 119 -71.1737 120 -70.7797 121 -77.2376 122 -75.8204 123 -75.7991 124 -75.9228 125 -75.9759 126 -76.8563 127 -76.0771 128 -76.1692 129 -76.1265 130 -76.1387 131 -77.2852 132 -76.0802 133 -75.9269 134 -75.5124 135 -75.7391 136 -77.1738 137 -75.8422 138 -76.0096 139 -76.0014 140 -75.8751 141 -77.1091 142 -76.6745 143 -76.4290 144 -76.0488 145 -75.9667 146 -37.9401 147 -38.0875 148 -37.5958 149 -37.6062 150 -37.7273 151 -37.7408 152 -37.4648 153 -37.4907 154 -37.7320 155 -37.6316 156 -38.3940 157 -38.2020 158 -37.2692 159 -37.4022 160 -36.9435 161 -37.2673 162 -37.3259 163 -37.4118 164 -37.5679 165 -37.4314 166 -38.2697 167 -38.0974 168 -37.2322 169 -37.7031 170 -37.3971 171 -37.4212 172 -37.6076 173 -37.7075 174 -38.0180 175 -37.8524 176 -38.1511 177 -38.2477 178 -37.2542 179 -37.6605 180 -37.3577 181 -37.1888 182 -37.8564 183 -38.0960 184 -38.1675 185 -37.7304 186 -38.3119 187 -38.3460 188 -37.6861 189 -37.7304 190 -37.5824 191 -37.7981 192 -36.8682 193 -37.0261 194 -37.3273 195 -37.5641 196 -39.8311 197 -36.8067 E-fermi : -0.3779 XC(G=0): -7.3710 alpha+bet : -6.2189 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9664 2.00000 2 -22.6454 2.00000 3 -22.6314 2.00000 4 -22.6120 2.00000 5 -22.5926 2.00000 6 -22.5653 2.00000 7 -22.5230 2.00000 8 -22.5136 2.00000 9 -22.4458 2.00000 10 -22.4222 2.00000 11 -22.3792 2.00000 12 -22.3723 2.00000 13 -22.3292 2.00000 14 -22.2903 2.00000 15 -22.2025 2.00000 16 -22.0833 2.00000 17 -22.0706 2.00000 18 -21.9591 2.00000 19 -21.9123 2.00000 20 -21.8689 2.00000 21 -21.8658 2.00000 22 -21.8481 2.00000 23 -21.7722 2.00000 24 -21.7191 2.00000 25 -21.4725 2.00000 26 -20.2485 2.00000 27 -19.9453 2.00000 28 -19.8857 2.00000 29 -19.8432 2.00000 30 -19.7526 2.00000 31 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8.75421 10.85719 6.93284 -0.002771 -0.001724 0.017766 10.21766 9.66081 2.71542 -0.001494 0.002684 -0.001829 1.32725 9.91280 11.91919 0.017114 0.003158 0.016155 1.02663 5.26249 0.46570 -0.015834 -0.002808 -0.012217 5.20511 10.35106 2.41089 -0.001173 0.004859 0.015107 5.36019 11.61562 4.54480 0.001272 0.000138 0.007223 2.19150 9.20291 6.19067 0.000895 -0.004233 -0.011835 2.04856 7.92692 4.05850 -0.001599 0.001567 -0.004671 6.46459 11.55303 6.70241 -0.003422 0.001731 0.002125 7.51943 0.07264 7.70865 0.005758 0.016683 0.013867 3.60782 1.71413 8.49546 0.005626 -0.002020 0.001533 2.54694 13.14000 7.49364 -0.006885 -0.013422 -0.006133 5.35708 6.17645 9.68983 -0.004290 -0.004836 -0.013190 8.92693 3.28103 11.85724 0.007062 0.005495 0.013272 10.26766 7.66778 0.77670 -0.007620 0.006470 -0.003669 12.01008 9.40339 0.84702 0.007939 0.013414 -0.005051 10.11813 11.46068 11.04239 0.013854 -0.000332 -0.001199 8.37979 9.71732 10.93828 0.003317 -0.012430 0.002220 1.21625 11.84392 0.10405 0.005900 0.002008 0.005768 1.77948 12.53198 2.42407 0.009564 0.001046 0.013726 11.04553 13.03943 3.24832 0.001910 0.000328 0.000461 10.48523 12.25129 0.97613 0.002938 -0.000439 -0.009393 1.47669 1.83592 7.60852 -0.000057 -0.006717 0.003629 10.88916 12.19174 7.70718 0.007747 0.006303 -0.002653 9.80308 1.08948 11.93745 -0.002970 -0.002974 0.000099 9.15726 1.86814 0.71051 -0.002089 -0.003218 -0.010668 13.28175 2.64961 1.64532 0.000252 0.000459 0.003949 0.48258 1.85604 12.88712 -0.002864 0.000417 0.010611 8.96071 4.04507 1.18414 -0.004869 0.002257 -0.012036 7.04654 5.22545 2.22972 -0.000887 0.000749 -0.008227 8.48802 4.11822 6.12583 -0.001594 0.000098 0.011221 10.38667 2.87899 5.07038 -0.002845 0.004959 0.005367 7.24696 9.08850 7.22132 -0.014342 -0.000199 0.006680 3.12831 6.14235 7.16660 0.004293 -0.000949 -0.007508 1.09577 10.13772 9.28626 -0.006172 -0.005638 -0.005413 13.40088 12.09896 9.93523 0.002504 -0.015152 -0.011248 3.59373 0.32117 11.54182 0.001953 -0.001385 -0.000276 4.73036 11.67244 11.03404 -0.009701 0.014689 0.002719 13.22139 3.33334 11.21684 0.005083 -0.000046 -0.001505 11.50052 3.39696 9.42395 -0.003558 -0.008912 0.011340 1.16769 5.00787 6.92175 -0.005265 -0.007338 0.003792 2.90312 4.39784 8.57757 -0.002308 -0.000443 -0.016392 11.80750 7.26069 3.71963 -0.009376 0.010796 -0.013639 9.71764 8.39899 8.21565 0.003206 -0.012406 0.007265 7.77314 10.62637 2.44615 -0.010896 0.000608 -0.007021 6.34112 12.52113 1.72804 0.003861 -0.010038 -0.004365 7.85274 1.41092 5.00573 0.008248 -0.006360 0.004078 9.26154 12.97955 5.73158 -0.004861 0.006609 0.003915 4.00004 2.69298 3.03713 0.009071 -0.001348 0.013517 2.82869 3.43978 0.96047 0.013148 0.001637 0.010843 5.87614 1.52758 12.05107 -0.001885 0.000257 -0.009637 7.06455 0.84898 0.62309 0.007025 -0.005921 -0.006527 11.25829 6.60184 10.34141 -0.002911 -0.011376 0.001621 3.75498 2.86541 12.19992 -0.007018 -0.002957 -0.007744 ----------------------------------------------------------------------------------- total drift: -0.025345 -0.060244 0.032859 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4881403260 eV energy without entropy= -1428.5373475901 energy(sigma->0) = -1428.50454275 d Force = 0.9183986E-03[ 0.347E-03, 0.149E-02] d Energy = 0.9214275E-03-0.303E-05 d Force = 0.3220041E+00[ 0.320E+00, 0.324E+00] d Ewald = 0.3220041E+00-0.102E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000921 1 .order -0.000918 -0.001490 -0.000347 (g-gl).g = 0.401E-02 g.g = 0.401E-02 gl.gl = 0.211E-01 g(Force) = 0.401E-02 g(Stress)= 0.000E+00 ortho = 0.334E-03 gamma = 0.18992 trial = 0.36551 opt step = 0.47638 (harmonic = 0.47638) maximal distance =0.00094901 next E = -1428.488190 (d E = -0.00097) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.4184238E-04 (-0.8030195E-03) number of electron 692.0000041 magnetization augmentation part 29.5077689 magnetization free energy = -0.142848818617E+04 energy without entropy= -0.142853744975E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 2) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) :-0.1599776E-04 (-0.2170097E-04) number of electron 692.0000041 magnetization augmentation part 29.5077206 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9806 0.9806 free energy = -0.142848820217E+04 energy without entropy= -0.142853743420E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 3) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) : 0.1537264E-05 (-0.7703877E-06) number of electron 692.0000041 magnetization augmentation part 29.5077206 magnetization free energy = -0.142848820063E+04 energy without entropy= -0.142853744249E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2133 3 -55.2325 4 -57.1514 5 -55.0757 6 -55.2790 7 -55.2948 8 -55.1802 9 -57.2177 10 -57.2362 11 -55.3242 12 -54.4087 13 -54.2927 14 -55.8391 15 -54.3452 16 -54.4629 17 -55.6550 18 -54.2363 19 -54.3366 20 -55.3793 21 -54.3883 22 -54.2264 23 -57.4014 24 -55.5128 25 -55.5099 26 -57.4449 27 -55.4145 28 -55.5195 29 -55.4846 30 -55.3341 31 -57.3806 32 -57.4303 33 -55.3039 34 -54.1049 35 -54.0607 36 -55.4203 37 -53.8645 38 -54.1285 39 -55.5661 40 -54.1318 41 -54.2998 42 -55.2490 43 -54.2611 44 -54.1214 45 -57.2987 46 -55.3218 47 -55.4025 48 -57.2904 49 -55.2689 50 -55.4733 51 -55.2430 52 -55.1882 53 -56.9306 54 -57.4856 55 -55.3616 56 -54.1946 57 -54.2805 58 -55.6904 59 -54.1698 60 -54.2644 61 -55.9702 62 -54.3745 63 -54.5514 64 -55.3983 65 -54.6574 66 -54.5007 67 -57.2122 68 -55.3826 69 -55.3830 70 -57.2751 71 -55.2209 72 -55.3280 73 -55.3738 74 -55.3028 75 -57.3170 76 -57.1684 77 -55.3054 78 -54.1641 79 -54.2177 80 -55.7445 81 -54.1311 82 -54.1834 83 -56.4331 84 -55.0187 85 -55.0185 86 -56.0353 87 -55.1733 88 -54.6100 89 -57.8558 90 -55.5862 91 -55.5931 92 -57.7068 93 -55.3991 94 -55.4285 95 -55.4084 96 -55.3872 97 -57.3359 98 -57.2802 99 -55.4427 100 -54.5336 101 -54.4216 102 -55.8508 103 -54.3046 104 -54.5123 105 -55.4498 106 -53.7763 107 -53.8375 108 -53.6400 109 -53.9675 110 -54.0306 111 -70.2513 112 -70.5904 113 -70.8910 114 -70.8552 115 -70.6762 116 -70.5543 117 -70.5823 118 -70.6807 119 -71.1729 120 -70.7809 121 -77.2368 122 -75.8222 123 -75.7978 124 -75.9235 125 -75.9754 126 -76.8564 127 -76.0776 128 -76.1689 129 -76.1261 130 -76.1387 131 -77.2846 132 -76.0803 133 -75.9275 134 -75.5100 135 -75.7385 136 -77.1727 137 -75.8441 138 -76.0098 139 -76.0025 140 -75.8746 141 -77.1100 142 -76.6742 143 -76.4285 144 -76.0491 145 -75.9666 146 -37.9394 147 -38.0880 148 -37.5963 149 -37.6058 150 -37.7279 151 -37.7412 152 -37.4656 153 -37.4906 154 -37.7330 155 -37.6322 156 -38.3943 157 -38.2029 158 -37.2690 159 -37.4020 160 -36.9430 161 -37.2673 162 -37.3266 163 -37.4121 164 -37.5681 165 -37.4321 166 -38.2687 167 -38.0955 168 -37.2313 169 -37.7033 170 -37.3964 171 -37.4212 172 -37.6082 173 -37.7078 174 -38.0181 175 -37.8534 176 -38.1500 177 -38.2467 178 -37.2532 179 -37.6614 180 -37.3571 181 -37.1888 182 -37.8545 183 -38.0973 184 -38.1655 185 -37.7293 186 -38.3126 187 -38.3473 188 -37.6862 189 -37.7307 190 -37.5824 191 -37.7982 192 -36.8679 193 -37.0260 194 -37.3264 195 -37.5643 196 -39.8319 197 -36.8069 E-fermi : -0.3779 XC(G=0): -7.3710 alpha+bet : -6.2189 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9654 2.00000 2 -22.6448 2.00000 3 -22.6302 2.00000 4 -22.6117 2.00000 5 -22.5920 2.00000 6 -22.5650 2.00000 7 -22.5238 2.00000 8 -22.5142 2.00000 9 -22.4454 2.00000 10 -22.4231 2.00000 11 -22.3814 2.00000 12 -22.3722 2.00000 13 -22.3300 2.00000 14 -22.2903 2.00000 15 -22.2029 2.00000 16 -22.0834 2.00000 17 -22.0708 2.00000 18 -21.9593 2.00000 19 -21.9135 2.00000 20 -21.8695 2.00000 21 -21.8670 2.00000 22 -21.8514 2.00000 23 -21.7695 2.00000 24 -21.7196 2.00000 25 -21.4713 2.00000 26 -20.2477 2.00000 27 -19.9445 2.00000 28 -19.8843 2.00000 29 -19.8441 2.00000 30 -19.7527 2.00000 31 -19.7154 2.00000 32 -19.7090 2.00000 33 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132 -9.0920 2.00000 133 -9.0720 2.00000 134 -9.0186 2.00000 135 -8.9333 2.00000 136 -8.8374 2.00000 137 -8.7932 2.00000 138 -8.7764 2.00000 139 -8.7678 2.00000 140 -8.6855 2.00000 141 -8.6730 2.00000 142 -8.4459 2.00000 143 -8.3780 2.00000 144 -8.3244 2.00000 145 -8.2614 2.00000 146 -8.1183 2.00000 147 -8.0817 2.00000 148 -8.0644 2.00000 149 -7.9938 2.00000 150 -7.8779 2.00000 151 -7.8423 2.00000 152 -7.8266 2.00000 153 -7.7756 2.00000 154 -7.7587 2.00000 155 -7.6871 2.00000 156 -7.6492 2.00000 157 -7.6054 2.00000 158 -7.5537 2.00000 159 -7.5057 2.00000 160 -7.4000 2.00000 161 -7.3676 2.00000 162 -7.3218 2.00000 163 -7.2748 2.00000 164 -7.1935 2.00000 165 -7.1714 2.00000 166 -7.1358 2.00000 167 -7.1201 2.00000 168 -7.1012 2.00000 169 -7.0954 2.00000 170 -7.0748 2.00000 171 -7.0332 2.00000 172 -7.0100 2.00000 173 -7.0003 2.00000 174 -6.9811 2.00000 175 -6.9387 2.00000 176 -6.9114 2.00000 177 -6.8894 2.00000 178 -6.8677 2.00000 179 -6.8341 2.00000 180 -6.8006 2.00000 181 -6.7900 2.00000 182 -6.7727 2.00000 183 -6.7264 2.00000 184 -6.7167 2.00000 185 -6.6668 2.00000 186 -6.6602 2.00000 187 -6.6352 2.00000 188 -6.6136 2.00000 189 -6.5643 2.00000 190 -6.5495 2.00000 191 -6.4983 2.00000 192 -6.4541 2.00000 193 -6.4343 2.00000 194 -6.4156 2.00000 195 -6.3748 2.00000 196 -6.3555 2.00000 197 -6.3533 2.00000 198 -6.3315 2.00000 199 -6.3120 2.00000 200 -6.2705 2.00000 201 -6.2458 2.00000 202 -6.2037 2.00000 203 -6.1734 2.00000 204 -6.1604 2.00000 205 -6.1240 2.00000 206 -6.1016 2.00000 207 -6.0821 2.00000 208 -6.0759 2.00000 209 -6.0283 2.00000 210 -6.0035 2.00000 211 -5.9841 2.00000 212 -5.9705 2.00000 213 -5.9285 2.00000 214 -5.9220 2.00000 215 -5.8947 2.00000 216 -5.8813 2.00000 217 -5.8672 2.00000 218 -5.8432 2.00000 219 -5.8279 2.00000 220 -5.8022 2.00000 221 -5.7736 2.00000 222 -5.7453 2.00000 223 -5.7319 2.00000 224 -5.6903 2.00000 225 -5.6701 2.00000 226 -5.6606 2.00000 227 -5.6154 2.00000 228 -5.5937 2.00000 229 -5.5532 2.00000 230 -5.5286 2.00000 231 -5.5095 2.00000 232 -5.4972 2.00000 233 -5.4924 2.00000 234 -5.4403 2.00000 235 -5.4279 2.00000 236 -5.3762 2.00000 237 -5.3543 2.00000 238 -5.3318 2.00000 239 -5.3069 2.00000 240 -5.2832 2.00000 241 -5.2607 2.00000 242 -5.2319 2.00000 243 -5.2159 2.00000 244 -5.1874 2.00000 245 -5.1645 2.00000 246 -5.1564 2.00000 247 -5.0957 2.00000 248 -5.0763 2.00000 249 -5.0690 2.00000 250 -5.0505 2.00000 251 -5.0319 2.00000 252 -4.9855 2.00000 253 -4.9536 2.00000 254 -4.9394 2.00000 255 -4.9131 2.00000 256 -4.8943 2.00000 257 -4.8270 2.00000 258 -4.8150 2.00000 259 -4.7896 2.00000 260 -4.7584 2.00000 261 -4.7444 2.00000 262 -4.7097 2.00000 263 -4.6705 2.00000 264 -4.6176 2.00000 265 -4.6043 2.00000 266 -4.5379 2.00000 267 -4.4639 2.00000 268 -4.3743 2.00000 269 -4.3179 2.00000 270 -4.2947 2.00000 271 -4.2721 2.00000 272 -4.1224 2.00000 273 -4.1202 2.00000 274 -4.0907 2.00000 275 -4.0568 2.00000 276 -3.9688 2.00000 277 -3.9661 2.00000 278 -3.8444 2.00000 279 -3.7891 2.00000 280 -3.6859 2.00000 281 -3.5858 2.00000 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-10826.27954-18450.40101-12181.90795 522.39387 -3338.87700 -1237.83933 n-local -1260.06344 -1258.71531 -1257.84786 -8.36639 -0.16789 -5.28253 augment 137.07818 139.32665 140.83449 -0.35313 2.30130 0.27745 Kinetic 11609.68997 11703.62652 11664.17499 -13.68441 -79.82025 -74.02761 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.3402084 -16.2972165 -18.3010844 4.1209852 -0.5838433 5.0681338 in kB -13.3319725 -10.6819969 -11.9954304 2.7010963 -0.3826796 3.3219041 external PRESSURE = -12.0031333 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 -0.033676850 0.000000000 0.074235440 0.000185589 0.000000000 -0.033676850 13.470739210 0.000000000 0.000185589 0.074235440 0.000000000 0.000000000 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----------------------------------------------------------------------------------------------- 0.842E+01 0.433E+01 0.604E+02 0.627E-12 0.320E-13 0.892E-12 -.847E+01 -.438E+01 -.604E+02 0.180E-01 -.993E-02 -.927E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.58317 5.95732 11.86621 -0.014870 -0.018604 0.001305 0.27871 6.68738 12.46391 -0.000796 -0.020100 0.010578 0.36566 7.96298 11.88805 -0.007625 -0.013006 0.004413 12.75537 8.04744 10.85818 0.003892 -0.023748 0.024016 1.28836 8.90495 12.32655 -0.005503 -0.006173 -0.007456 2.10058 8.48489 13.37319 -0.000371 0.002013 -0.015711 2.02736 7.19994 0.45933 0.010043 0.002680 0.001655 1.11947 6.24916 0.01123 0.002767 0.003653 -0.002473 2.87938 7.16519 1.67556 -0.004975 0.031842 -0.017534 2.99382 9.31239 0.74515 0.018740 0.021367 0.006714 3.63689 9.05718 3.11105 0.002237 0.004000 -0.004287 4.56981 10.08191 3.25224 -0.002800 0.001659 0.010204 4.65265 10.79421 4.44993 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0.002318 13.22138 3.33336 11.21693 0.007392 -0.001330 -0.006233 11.50053 3.39689 9.42407 -0.006349 -0.008842 0.010924 1.16775 5.00789 6.92164 -0.007814 -0.010206 0.009458 2.90321 4.39785 8.57743 -0.006281 -0.000884 -0.015971 11.80736 7.26083 3.71962 -0.007757 0.009301 -0.015688 9.71775 8.39883 8.21559 0.000757 -0.010377 0.011434 7.77302 10.62640 2.44606 -0.009920 0.000847 -0.005722 6.34116 12.52102 1.72801 0.004804 -0.009507 -0.003198 7.85283 1.41090 5.00580 0.008114 -0.008746 0.002551 9.26150 12.97965 5.73161 -0.005087 0.005663 0.003165 4.00014 2.69295 3.03719 0.009193 -0.001483 0.013464 2.82891 3.43973 0.96052 0.010812 0.003083 0.011635 5.87608 1.52760 12.05101 -0.002245 0.000443 -0.007807 7.06443 0.84905 0.62305 0.010124 -0.007900 -0.006429 11.25827 6.60170 10.34145 -0.004323 -0.010227 -0.000336 3.75501 2.86533 12.19993 -0.008196 -0.002146 -0.008449 ----------------------------------------------------------------------------------- total drift: -0.027984 -0.055747 0.033283 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4882006315 eV energy without entropy= -1428.5374424934 energy(sigma->0) = -1428.50461459 d Force = 0.5882881E-04[ 0.125E-04, 0.105E-03] d Energy = 0.6030560E-04-0.148E-05 d Force = 0.9678295E-01[ 0.966E-01, 0.970E-01] d Ewald = 0.9678333E-01-0.389E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.6402301E-03 (-0.8121774E-02) number of electron 692.0000039 magnetization augmentation part 29.5073828 magnetization free energy = -0.142848884240E+04 energy without entropy= -0.142853815872E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.1539924E-03 (-0.1991604E-03) number of electron 692.0000039 magnetization augmentation part 29.5073505 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8594 0.8594 free energy = -0.142848899639E+04 energy without entropy= -0.142853841192E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 3) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) : 0.1385294E-04 (-0.6375195E-05) number of electron 692.0000039 magnetization augmentation part 29.5074460 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3480 0.9488 1.7472 free energy = -0.142848898254E+04 energy without entropy= -0.142853836462E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 4) --------------------------------------- eigenvalue-minimisations : 832 total energy-change (2. order) : 0.2586399E-05 (-0.3920749E-05) number of electron 692.0000039 magnetization augmentation part 29.5074460 magnetization free energy = -0.142848897995E+04 energy without entropy= -0.142853841898E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 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-0.008950 0.67644 0.53671 5.08011 -0.005127 -0.003153 0.017562 0.61320 1.17344 7.64005 0.001417 -0.002717 -0.002924 13.31523 0.93348 8.78952 0.002965 -0.000697 0.013698 12.15109 0.17023 8.76509 -0.006307 -0.007323 0.000599 11.75237 12.85899 7.67552 -0.006054 -0.005136 -0.004467 11.45486 0.27665 10.06018 0.018280 -0.000182 -0.020553 0.04538 1.49227 10.20428 -0.009321 -0.001793 -0.007054 11.91999 1.44387 12.21806 0.003308 -0.004487 0.008751 10.56997 1.45988 12.61499 -0.012190 -0.004186 -0.000742 10.20504 1.90510 0.41389 -0.001904 0.003178 -0.004327 11.17630 2.36854 1.30262 0.002260 0.001729 -0.008188 12.52218 2.33284 0.92899 0.003192 0.003303 0.000523 12.89515 1.86242 13.14331 -0.011018 -0.004633 -0.001885 9.77801 3.36211 3.06259 0.010163 -0.002876 -0.003505 8.82979 4.00789 2.26194 -0.003460 0.002559 -0.001552 7.76346 4.69064 2.85448 -0.008686 0.008536 0.006397 7.63268 4.73403 4.24129 0.008519 -0.004329 -0.008736 8.57744 4.07148 5.03847 -0.004412 0.004687 0.008196 9.63768 3.38517 4.45856 -0.003533 0.005629 -0.007084 5.39429 5.36047 5.40641 -0.017299 0.003408 0.012409 5.11755 6.50392 6.35387 -0.000819 -0.007750 -0.001244 6.22724 7.35782 6.34458 -0.006016 -0.003439 0.005382 7.17190 6.86739 5.31583 -0.010292 0.010883 0.013597 6.37217 8.43835 7.21300 -0.003911 -0.000498 -0.002357 5.30194 8.64803 8.07241 -0.008181 0.006035 0.000823 4.14725 7.86358 8.03146 -0.003892 0.006671 -0.002478 4.02389 6.75913 7.18363 -0.003434 -0.000538 -0.001935 3.14285 8.49017 8.94094 0.009013 0.001576 -0.011503 5.10249 9.74922 9.04788 -0.000239 -0.010290 -0.014732 3.03499 10.78280 10.01425 -0.004947 0.012268 -0.002585 1.67054 10.93842 9.74307 -0.001873 -0.013280 -0.014728 0.99999 12.10767 10.09484 0.007722 0.004589 -0.005467 1.70184 13.18880 10.63601 -0.005983 0.007646 -0.001730 3.03178 12.99042 11.02478 -0.006096 0.012775 -0.002338 3.69038 11.79313 10.74071 -0.000460 -0.010389 -0.013163 1.48369 3.64555 10.05573 0.006661 -0.001208 -0.010934 0.08502 3.06813 10.20752 -0.020017 -0.007215 0.004344 12.55741 3.56080 9.21906 0.018738 -0.004938 0.015453 12.95445 4.27676 8.14108 -0.011182 0.004471 -0.004876 0.89352 4.53121 7.86328 0.013958 0.007944 -0.008781 1.84982 4.18589 8.75581 0.008119 0.011452 -0.005734 11.06397 5.84409 7.93001 0.005290 0.002694 -0.002779 10.85468 6.97065 7.01421 0.005339 -0.007722 0.003866 11.49931 6.68541 5.80152 0.001552 0.001571 0.009941 12.28896 5.44066 5.99007 0.011013 0.000062 -0.002226 11.37179 7.51182 4.68713 -0.002419 0.004452 0.003848 10.61153 8.65814 4.90142 -0.005957 0.006817 -0.004565 10.08903 8.99007 6.15334 -0.004311 0.007165 -0.005978 10.16917 8.15273 7.25438 0.001244 0.009991 -0.009263 9.31032 10.23875 6.02830 -0.003910 -0.000746 0.012202 10.07575 9.64272 3.92275 0.003717 -0.008043 0.001684 8.58744 11.67377 4.14640 -0.004120 -0.005231 0.000333 7.79237 11.56405 3.00086 0.003432 -0.011378 -0.000729 6.99635 12.63473 2.59058 -0.002212 0.005720 -0.002482 7.02979 0.35078 3.33819 -0.000955 0.003348 0.000350 7.86915 0.47452 4.45127 -0.004154 0.005427 -0.003345 8.63094 12.88500 4.84992 0.004410 -0.005031 0.007937 5.57832 1.71404 1.94501 -0.001412 -0.004730 -0.009742 4.39069 2.44422 2.04972 -0.003245 -0.000469 0.010115 3.74912 2.85709 0.88446 0.005422 -0.001949 0.003546 4.27354 2.53826 13.09904 0.000792 -0.002914 0.006164 5.45707 1.80521 13.01836 0.006954 -0.008118 -0.002975 6.12854 1.40028 0.70057 0.000517 -0.006979 -0.006476 12.04207 6.85204 10.95213 -0.008226 -0.034586 0.018327 3.37744 8.48408 1.83612 -0.001853 -0.004533 -0.003610 6.18275 2.13484 8.83125 0.005167 -0.003776 -0.003778 8.38201 7.42054 12.36491 -0.000310 0.004782 0.008050 13.35660 12.98201 4.39502 0.005840 0.002520 0.000400 12.27948 1.02022 10.90404 0.025910 0.005496 0.002674 6.70727 5.61273 4.89944 -0.012500 -0.009065 0.001784 3.74277 9.65896 9.47917 -0.012760 -0.008084 -0.009476 12.03463 5.00970 7.33735 -0.000060 0.016431 -0.000859 9.28405 10.55396 4.66575 -0.000441 -0.006344 0.004614 3.75340 11.08470 6.71803 -0.005554 -0.015424 -0.013719 12.15885 4.83464 12.11175 -0.016621 -0.005759 -0.010552 12.51077 8.95404 10.07549 0.004984 -0.009069 0.008264 3.08155 6.23368 2.43886 -0.011331 0.011460 -0.012828 3.29895 10.48684 0.60748 0.008487 0.014678 0.008410 12.22934 11.44925 12.63911 0.014597 0.018819 0.003729 7.75868 1.03263 10.18089 0.000911 0.002053 0.009775 4.78954 3.80919 7.97687 -0.008620 0.001003 -0.012471 9.74437 5.72360 13.27909 0.007329 -0.000414 0.008466 6.46834 8.39874 11.40200 -0.004818 -0.006060 -0.010321 10.92574 2.74503 2.61478 -0.011796 0.011854 0.007804 11.91669 11.25013 5.04933 0.011777 0.012317 -0.001211 1.50495 1.27338 4.57705 -0.006824 -0.010778 0.008225 10.31120 13.28599 10.31015 -0.022712 -0.004129 -0.007202 2.24745 3.71478 11.02524 0.013949 0.006616 -0.008384 1.23337 1.00865 10.84036 -0.006222 -0.013834 -0.007062 4.69365 4.41267 5.11725 0.024436 0.024976 0.001880 8.16560 7.42721 4.87324 -0.024128 -0.008774 0.004315 2.00365 8.09031 9.15261 0.017592 0.003339 -0.005548 5.91572 10.58758 9.39048 -0.021467 -0.008490 -0.001783 6.19902 1.42231 3.14687 0.022111 -0.018121 0.024892 10.50960 5.63638 9.00795 -0.007527 -0.005479 0.006342 13.04017 4.87664 5.21393 -0.012477 0.012971 -0.004004 8.75441 10.85673 6.93331 0.004426 -0.008902 0.001506 10.21763 9.66091 2.71520 -0.002924 0.005318 -0.008138 1.32807 9.91322 11.91984 0.010772 -0.007026 0.013817 1.02586 5.26226 0.46515 -0.009808 -0.002737 -0.006489 5.20526 10.35139 2.41137 -0.001219 0.003353 0.012821 5.36072 11.61608 4.54506 -0.006068 -0.006726 0.007760 2.19135 9.20262 6.19033 -0.004083 -0.004873 -0.005139 2.04810 7.92662 4.05832 -0.001431 0.000178 -0.006024 6.46414 11.55341 6.70263 -0.000598 -0.004975 -0.000454 7.51966 0.07352 7.70934 0.003214 0.010808 0.009869 3.60840 1.71372 8.49538 -0.000298 0.002973 0.003492 2.54682 13.13931 7.49331 -0.010292 -0.010366 -0.004554 5.35716 6.17599 9.68941 -0.000742 -0.004110 -0.009602 8.92691 3.28158 11.85764 0.005125 0.002888 0.010930 10.26721 7.66798 0.77645 -0.003512 0.008944 -0.001128 12.01040 9.40403 0.84671 0.011052 0.012705 -0.002348 10.11884 11.46066 11.04246 0.012162 0.002796 -0.005851 8.37989 9.71667 10.93841 0.001901 -0.007961 -0.001279 1.21634 11.84402 0.10438 0.010080 0.001793 0.003914 1.77985 12.53205 2.42465 0.008786 0.000636 0.013162 11.04572 13.03942 3.24825 0.003385 -0.000798 -0.000793 10.48544 12.25126 0.97573 0.005648 0.000664 -0.007439 1.47722 1.83606 7.60863 -0.005100 -0.010600 0.004186 10.88891 12.19155 7.70708 0.006913 0.005118 -0.003811 9.80274 1.08929 11.93733 0.002835 -0.000891 0.004154 9.15717 1.86797 0.70999 -0.005427 -0.002340 -0.008514 13.28204 2.64970 1.64564 -0.010264 -0.002299 -0.001978 0.48251 1.85608 12.88758 -0.004637 -0.000181 0.010149 8.96051 4.04512 1.18387 -0.008229 0.003691 -0.005627 7.04681 5.22523 2.22951 -0.005069 0.004135 -0.006613 8.48794 4.11822 6.12614 -0.000083 -0.000455 0.005419 10.38617 2.87946 5.07040 0.000561 0.002934 0.005908 7.24679 9.08884 7.22163 -0.010293 -0.000100 0.004208 3.12807 6.14200 7.16626 0.005835 0.001935 -0.006138 1.09524 10.13723 9.28589 0.000943 0.004920 0.000055 13.40112 12.09814 9.93471 -0.000321 -0.010249 -0.010211 3.59407 0.32134 11.54197 -0.002455 -0.008623 -0.004827 4.72993 11.67321 11.03423 -0.004781 0.009595 0.001055 13.22149 3.33338 11.21705 0.010137 -0.004112 -0.012267 11.50044 3.39656 9.42452 0.003137 -0.006275 0.007203 1.16774 5.00777 6.92152 -0.006799 -0.005375 0.000381 2.90331 4.39786 8.57684 -0.005603 0.000236 -0.014485 11.80692 7.26128 3.71935 -0.005852 0.006140 -0.014011 9.71800 8.39830 8.21561 -0.004602 -0.003995 0.018409 7.77257 10.62649 2.44576 -0.007310 0.000050 -0.002924 6.34134 12.52062 1.72788 0.008906 -0.009181 0.001630 7.85316 1.41072 5.00600 0.007936 -0.009976 0.001702 9.26131 12.97995 5.73176 -0.001806 0.003142 0.006390 4.00052 2.69287 3.03753 0.009270 -0.001510 0.012632 2.82960 3.43964 0.96083 0.006325 0.005849 0.013161 5.87592 1.52767 12.05075 -0.003815 0.001513 0.000954 7.06431 0.84906 0.62285 0.009335 -0.007875 -0.005073 11.25815 6.60120 10.34154 -0.007277 -0.007544 -0.003585 3.75494 2.86511 12.19981 -0.006059 -0.002900 -0.000927 ----------------------------------------------------------------------------------- total drift: -0.022996 -0.057192 0.037730 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4889799520 eV energy without entropy= -1428.5384189757 energy(sigma->0) = -1428.50545963 d Force = 0.7714193E-03[ 0.441E-03, 0.110E-02] d Energy = 0.7793205E-03-0.790E-05 d Force = 0.2787703E+00[ 0.278E+00, 0.280E+00] d Ewald = 0.2787703E+00 0.123E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000779 1 .order -0.000771 -0.001102 -0.000441 (g-gl).g = 0.309E-02 g.g = 0.319E-02 gl.gl = 0.401E-02 g(Force) = 0.319E-02 g(Stress)= 0.000E+00 ortho = 0.112E-03 gamma = 0.76949 trial = 0.33638 opt step = 0.56113 (harmonic = 0.56113) maximal distance =0.00115396 next E = -1428.489119 (d E = -0.00092) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.9275983E-04 (-0.3631544E-02) number of electron 692.0000037 magnetization augmentation part 29.5071874 magnetization free energy = -0.142848907530E+04 energy without entropy= -0.142853856921E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.7048406E-04 (-0.9139101E-04) number of electron 692.0000037 magnetization augmentation part 29.5071875 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8486 0.8486 free energy = -0.142848914578E+04 energy without entropy= -0.142853873612E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 3) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) : 0.6808434E-05 (-0.2754930E-05) number of electron 692.0000037 magnetization augmentation part 29.5071875 magnetization free energy = -0.142848913897E+04 energy without entropy= -0.142853871456E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2126 3 -55.2329 4 -57.1490 5 -55.0759 6 -55.2785 7 -55.2952 8 -55.1801 9 -57.2140 10 -57.2372 11 -55.3224 12 -54.4073 13 -54.2914 14 -55.8381 15 -54.3431 16 -54.4618 17 -55.6543 18 -54.2359 19 -54.3371 20 -55.3787 21 -54.3881 22 -54.2271 23 -57.4022 24 -55.5147 25 -55.5111 26 -57.4463 27 -55.4153 28 -55.5215 29 -55.4860 30 -55.3351 31 -57.3828 32 -57.4293 33 -55.3035 34 -54.1051 35 -54.0608 36 -55.4201 37 -53.8648 38 -54.1285 39 -55.5666 40 -54.1328 41 -54.3009 42 -55.2505 43 -54.2621 44 -54.1221 45 -57.2978 46 -55.3214 47 -55.4023 48 -57.2890 49 -55.2695 50 -55.4729 51 -55.2418 52 -55.1881 53 -56.9327 54 -57.4843 55 -55.3632 56 -54.1962 57 -54.2824 58 -55.6924 59 -54.1718 60 -54.2658 61 -55.9716 62 -54.3757 63 -54.5523 64 -55.4004 65 -54.6585 66 -54.5009 67 -57.2106 68 -55.3836 69 -55.3839 70 -57.2748 71 -55.2219 72 -55.3284 73 -55.3745 74 -55.3041 75 -57.3157 76 -57.1658 77 -55.3046 78 -54.1631 79 -54.2161 80 -55.7439 81 -54.1301 82 -54.1819 83 -56.4328 84 -55.0177 85 -55.0179 86 -56.0347 87 -55.1721 88 -54.6091 89 -57.8583 90 -55.5855 91 -55.5927 92 -57.7044 93 -55.3984 94 -55.4273 95 -55.4082 96 -55.3862 97 -57.3345 98 -57.2816 99 -55.4430 100 -54.5337 101 -54.4218 102 -55.8526 103 -54.3045 104 -54.5120 105 -55.4511 106 -53.7771 107 -53.8373 108 -53.6412 109 -53.9685 110 -54.0318 111 -70.2551 112 -70.5888 113 -70.8909 114 -70.8553 115 -70.6783 116 -70.5510 117 -70.5897 118 -70.6824 119 -71.1725 120 -70.7827 121 -77.2340 122 -75.8294 123 -75.7904 124 -75.9151 125 -75.9797 126 -76.8556 127 -76.0766 128 -76.1711 129 -76.1289 130 -76.1344 131 -77.2884 132 -76.0792 133 -75.9241 134 -75.5177 135 -75.7393 136 -77.1727 137 -75.8362 138 -76.0063 139 -76.0000 140 -75.8688 141 -77.1158 142 -76.6805 143 -76.4235 144 -76.0455 145 -75.9703 146 -37.9368 147 -38.0875 148 -37.5961 149 -37.6053 150 -37.7304 151 -37.7434 152 -37.4643 153 -37.4911 154 -37.7317 155 -37.6332 156 -38.3916 157 -38.2011 158 -37.2677 159 -37.4028 160 -36.9450 161 -37.2670 162 -37.3274 163 -37.4135 164 -37.5671 165 -37.4306 166 -38.2691 167 -38.0995 168 -37.2309 169 -37.7051 170 -37.3943 171 -37.4205 172 -37.6064 173 -37.7087 174 -38.0172 175 -37.8522 176 -38.1531 177 -38.2481 178 -37.2492 179 -37.6590 180 -37.3549 181 -37.1890 182 -37.8516 183 -38.0928 184 -38.1705 185 -37.7295 186 -38.3125 187 -38.3512 188 -37.6864 189 -37.7279 190 -37.5819 191 -37.8002 192 -36.8682 193 -37.0261 194 -37.3232 195 -37.5636 196 -39.8370 197 -36.8049 E-fermi : -0.3792 XC(G=0): -7.3710 alpha+bet : -6.2189 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9689 2.00000 2 -22.6423 2.00000 3 -22.6311 2.00000 4 -22.6091 2.00000 5 -22.5959 2.00000 6 -22.5603 2.00000 7 -22.5304 2.00000 8 -22.5143 2.00000 9 -22.4426 2.00000 10 -22.4236 2.00000 11 -22.3772 2.00000 12 -22.3709 2.00000 13 -22.3270 2.00000 14 -22.2889 2.00000 15 -22.2056 2.00000 16 -22.0793 2.00000 17 -22.0646 2.00000 18 -21.9580 2.00000 19 -21.9116 2.00000 20 -21.8655 2.00000 21 -21.8606 2.00000 22 -21.8360 2.00000 23 -21.7877 2.00000 24 -21.7187 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0.003757 ----------------------------------------------------------------------------------- total drift: -0.017545 -0.050632 0.030684 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4891389739 eV energy without entropy= -1428.5387145649 energy(sigma->0) = -1428.50566417 d Force = 0.1608312E-03[ 0.269E-04, 0.295E-03] d Energy = 0.1590219E-03 0.181E-05 d Force = 0.1851701E+00[ 0.185E+00, 0.186E+00] d Ewald = 0.1851697E+00 0.456E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.4650566E-03 (-0.6557243E-02) number of electron 692.0000035 magnetization augmentation part 29.5078458 magnetization free energy = -0.142848961084E+04 energy without entropy= -0.142853924073E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 2) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.1279577E-03 (-0.1608418E-03) number of electron 692.0000035 magnetization augmentation part 29.5078053 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9520 0.9520 free energy = -0.142848973880E+04 energy without entropy= -0.142853939039E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 3) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) : 0.7894618E-05 (-0.4963198E-05) number of electron 692.0000035 magnetization augmentation part 29.5078053 magnetization free energy = -0.142848973090E+04 energy without entropy= -0.142853943639E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1298 2 -55.2129 3 -55.2326 4 -57.1495 5 -55.0760 6 -55.2785 7 -55.2944 8 -55.1799 9 -57.2145 10 -57.2363 11 -55.3217 12 -54.4065 13 -54.2905 14 -55.8377 15 -54.3421 16 -54.4613 17 -55.6539 18 -54.2358 19 -54.3371 20 -55.3780 21 -54.3877 22 -54.2272 23 -57.4036 24 -55.5142 25 -55.5109 26 -57.4471 27 -55.4148 28 -55.5208 29 -55.4857 30 -55.3349 31 -57.3837 32 -57.4307 33 -55.3034 34 -54.1053 35 -54.0613 36 -55.4200 37 -53.8652 38 -54.1288 39 -55.5669 40 -54.1330 41 -54.3014 42 -55.2508 43 -54.2624 44 -54.1223 45 -57.2967 46 -55.3220 47 -55.4029 48 -57.2887 49 -55.2704 50 -55.4739 51 -55.2431 52 -55.1890 53 -56.9312 54 -57.4848 55 -55.3644 56 -54.1970 57 -54.2834 58 -55.6933 59 -54.1727 60 -54.2667 61 -55.9717 62 -54.3758 63 -54.5521 64 -55.3999 65 -54.6583 66 -54.5006 67 -57.2109 68 -55.3832 69 -55.3835 70 -57.2738 71 -55.2218 72 -55.3281 73 -55.3743 74 -55.3040 75 -57.3145 76 -57.1651 77 -55.3042 78 -54.1628 79 -54.2154 80 -55.7437 81 -54.1297 82 -54.1815 83 -56.4329 84 -55.0182 85 -55.0179 86 -56.0346 87 -55.1717 88 -54.6090 89 -57.8582 90 -55.5853 91 -55.5923 92 -57.7051 93 -55.3982 94 -55.4272 95 -55.4078 96 -55.3859 97 -57.3349 98 -57.2814 99 -55.4430 100 -54.5335 101 -54.4218 102 -55.8533 103 -54.3042 104 -54.5119 105 -55.4519 106 -53.7784 107 -53.8378 108 -53.6425 109 -53.9694 110 -54.0332 111 -70.2544 112 -70.5894 113 -70.8903 114 -70.8546 115 -70.6782 116 -70.5525 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Kinetic 11609.72624 11703.78365 11664.00639 -14.39805 -80.01403 -74.22732 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.2621209 -16.2666881 -18.4027530 3.6654866 -0.7101045 4.7853567 in kB -13.2807902 -10.6619871 -12.0620690 2.4025401 -0.4654374 3.1365580 external PRESSURE = -12.0016154 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 -0.033676850 0.000000000 0.074235440 0.000185589 0.000000000 -0.033676850 13.470739210 0.000000000 0.000185589 0.074235440 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470781306 13.470781306 13.470739210 0.074235672 0.074235672 0.074234976 FORCES acting on ions electron-ion (+dipol) 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0.446E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.58206 5.95630 11.86604 0.010490 0.006980 0.010255 0.27841 6.68600 12.46435 -0.007331 0.002578 -0.004562 0.36515 7.96173 11.88861 0.002951 0.003543 0.005224 12.75499 8.04606 10.85917 0.003793 0.014950 -0.004781 1.28828 8.90460 12.32618 -0.003986 -0.007993 -0.003344 2.10124 8.48514 13.37242 0.006388 -0.002334 0.000893 2.02789 7.20022 0.45892 0.000123 0.000370 -0.006875 1.11977 6.24902 0.01130 -0.001006 -0.004079 -0.000839 2.87903 7.16595 1.67494 0.014262 0.000268 0.019642 2.99497 9.31304 0.74553 -0.004414 -0.011791 -0.002162 3.63684 9.05749 3.11164 0.001067 -0.003848 -0.011024 4.56991 10.08240 3.25305 -0.008064 -0.007233 0.002555 4.65302 10.79502 4.45027 -0.010392 -0.004815 0.011223 3.79649 10.45853 5.49694 0.001864 0.005147 -0.004314 2.86857 9.41801 5.36347 0.009544 0.009591 -0.005078 2.78809 8.71728 4.17444 0.008797 0.011119 -0.003924 4.43258 12.25856 7.01677 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-1428.4897309019 eV energy without entropy= -1428.5394363935 energy(sigma->0) = -1428.50629940 d Force = 0.5888190E-03[ 0.394E-03, 0.784E-03] d Energy = 0.5919281E-03-0.311E-05 d Force =-0.3668235E+00[-0.367E+00,-0.366E+00] d Ewald =-0.3668228E+00-0.677E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000592 1 .order -0.000589 -0.000784 -0.000394 (g-gl).g = 0.358E-02 g.g = 0.362E-02 gl.gl = 0.319E-02 g(Force) = 0.362E-02 g(Stress)= 0.000E+00 ortho = 0.119E-03 gamma = 1.12377 trial = 0.20896 opt step = 0.41993 (harmonic = 0.41993) maximal distance =0.00112680 next E = -1428.489927 (d E = -0.00079) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.7254916E-04 (-0.6634216E-02) number of electron 692.0000033 magnetization augmentation part 29.5085506 magnetization free energy = -0.142848981135E+04 energy without entropy= -0.142853953349E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 2) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.1226602E-03 (-0.1572737E-03) number of electron 692.0000033 magnetization augmentation part 29.5084819 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9832 0.9832 free energy = -0.142848993401E+04 energy without entropy= -0.142853972180E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 3) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) : 0.7950577E-05 (-0.5026279E-05) number of electron 692.0000033 magnetization augmentation part 29.5084819 magnetization free energy = -0.142848992606E+04 energy without entropy= -0.142853973774E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1288 2 -55.2130 3 -55.2323 4 -57.1498 5 -55.0759 6 -55.2784 7 -55.2938 8 -55.1797 9 -57.2147 10 -57.2359 11 -55.3209 12 -54.4056 13 -54.2895 14 -55.8370 15 -54.3411 16 -54.4610 17 -55.6537 18 -54.2358 19 -54.3371 20 -55.3774 21 -54.3874 22 -54.2275 23 -57.4045 24 -55.5138 25 -55.5108 26 -57.4478 27 -55.4142 28 -55.5203 29 -55.4855 30 -55.3345 31 -57.3844 32 -57.4317 33 -55.3035 34 -54.1054 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-0.039 0.035 -0.029 0.051 -0.200 1.397 0.208 -0.039 0.118 0.027 -0.313 0.240 0.247 0.208 1.530 0.035 0.027 0.131 -0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006 -0.003 0.003 -0.039 0.118 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 -3806.24708 74.35225 -3006.14579 -190.53531 2259.38141 1109.25897 Hartree 5999.31439 9644.39801 6498.70808 -306.87068 1151.33325 200.90385 E(xc) -2772.54078 -2774.43432 -2772.23808 0.93209 5.80183 4.87266 Local -10827.85962-18445.28554-12185.92925 523.27374 -3339.32218 -1230.97635 n-local -1260.08394 -1258.74410 -1257.86505 -8.26698 -0.15617 -5.25650 augment 137.07843 139.33118 140.83843 -0.36577 2.29633 0.27359 Kinetic 11609.82062 11703.91408 11663.93423 -14.62604 -80.07733 -74.33763 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.2188888 -16.1693561 -18.3983458 3.5410627 -0.7428692 4.7385945 in kB -13.2524537 -10.5981909 -12.0591803 2.3209866 -0.4869130 3.1059078 external PRESSURE = -11.9699416 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 -0.033676850 0.000000000 0.074235440 0.000185589 0.000000000 -0.033676850 13.470739210 0.000000000 0.000185589 0.074235440 0.000000000 0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 length of vectors 13.470781306 13.470781306 13.470739210 0.074235672 0.074235672 0.074234976 FORCES acting on ions electron-ion (+dipol) 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0.403E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.58187 5.95621 11.86603 0.000455 -0.017500 0.014465 0.27823 6.68554 12.46444 -0.001354 0.011784 -0.003000 0.36504 7.96136 11.88886 0.000684 0.008899 -0.000638 12.75488 8.04588 10.85934 0.006717 -0.005542 0.009472 1.28817 8.90443 12.32599 0.003198 -0.007693 0.004492 2.10150 8.48523 13.37218 0.005013 -0.005603 0.003283 2.02805 7.20034 0.45872 0.000165 -0.003557 -0.004007 1.11988 6.24895 0.01133 -0.003972 -0.003544 -0.003632 2.87910 7.16608 1.67506 0.004902 0.016338 -0.005699 2.99527 9.31301 0.74566 -0.002458 0.011456 -0.008502 3.63684 9.05757 3.11174 -0.000589 -0.006265 -0.011648 4.56987 10.08247 3.25329 -0.006488 -0.004136 0.004179 4.65310 10.79530 4.45048 -0.015801 -0.014383 0.006029 3.79635 10.45850 5.49689 0.004375 0.005143 -0.009327 2.86845 9.41799 5.36335 0.008006 0.005526 -0.008090 2.78791 8.71709 4.17435 0.012171 0.016535 -0.002464 4.43253 12.25850 7.01677 -0.010479 -0.014652 -0.012181 5.82019 12.35988 7.04842 0.029154 -0.008845 -0.000771 6.43629 0.01804 7.62106 0.000555 0.007777 0.005650 5.62439 1.02485 8.14486 0.010554 0.001303 -0.001724 4.23227 0.93065 8.06906 -0.010894 0.016685 0.009244 3.62382 13.28031 7.50022 -0.003678 -0.007284 -0.001820 7.17585 2.04715 9.84115 -0.016404 0.013181 -0.010298 7.28956 3.41489 10.41426 -0.000559 -0.002057 -0.003061 6.32831 4.22785 9.80558 0.001101 -0.012478 -0.013520 5.64584 3.43286 8.76410 0.010989 -0.002055 0.006405 6.11950 5.55644 10.15933 -0.007648 0.005615 -0.004519 6.99165 6.03728 11.12633 -0.000168 0.010177 0.008918 7.97284 5.23217 11.71063 -0.004767 0.015093 0.011774 8.14735 3.88969 11.39875 0.010421 -0.002866 0.014037 8.82390 6.08502 12.56525 -0.012054 0.003134 -0.002540 7.18068 7.42897 11.61204 0.017388 -0.012742 0.015446 9.23912 8.54117 12.55647 0.001979 -0.001189 0.002989 10.24458 8.48003 0.05659 -0.008220 -0.008359 0.001556 11.23536 9.45106 0.08369 0.007466 -0.008081 0.010028 11.20226 10.50464 12.64525 0.013473 0.011999 -0.001393 10.16534 10.61061 11.71978 -0.002876 0.001397 -0.013805 9.18427 9.62701 11.66821 -0.004875 -0.007140 -0.006299 12.55247 11.94511 0.42431 0.006847 0.005714 0.008928 0.42079 12.10607 0.80189 0.005788 0.000511 -0.008835 0.73858 12.50131 2.10660 0.002728 0.000656 -0.005913 13.17751 12.76812 2.99697 0.007668 0.002623 -0.001304 11.84384 12.74593 2.56607 -0.004085 0.004058 0.002040 11.52551 12.31991 1.29306 0.000620 0.004559 -0.004879 12.52537 12.28564 5.29050 -0.011193 -0.005962 -0.005403 12.57642 13.00069 6.57044 0.000685 0.001944 0.008023 0.19345 0.48387 6.50535 0.002554 0.005733 0.011085 0.67617 0.53645 5.08073 0.009412 0.005986 0.001710 0.61379 1.17342 7.63998 -0.014294 -0.011517 0.007423 13.31535 0.93267 8.78941 -0.003231 0.000158 0.002383 12.15079 0.16958 8.76486 0.011436 0.000732 -0.006452 11.75184 12.85850 7.67519 0.013117 0.011948 -0.001207 11.45512 0.27647 10.05958 -0.026108 -0.012371 0.008866 0.04475 1.49126 10.20393 0.009484 0.021193 0.009109 11.91966 1.44345 12.21868 0.004870 -0.008966 -0.008992 10.56945 1.45956 12.61485 0.000695 -0.003767 -0.002100 10.20478 1.90524 0.41337 -0.007374 0.004876 0.003682 11.17594 2.36898 1.30200 0.004747 0.004460 0.012404 12.52200 2.33310 0.92944 0.000306 0.001664 -0.006281 12.89460 1.86234 13.14383 0.004031 -0.005376 -0.003299 9.77817 3.36223 3.06199 -0.021485 0.017690 0.008820 8.82928 4.00829 2.26178 0.003242 -0.000855 0.000284 7.76312 4.69120 2.85519 0.005364 -0.002829 -0.022122 7.63258 4.73440 4.24171 -0.002045 -0.000038 0.000226 8.57711 4.07198 5.03890 0.008375 -0.004678 -0.001756 9.63722 3.38586 4.45806 0.004385 -0.000267 0.008110 5.39428 5.36040 5.40685 0.006937 0.032547 0.017784 5.11729 6.50354 6.35416 -0.008320 -0.000115 0.006492 6.22671 7.35756 6.34488 -0.005682 0.007197 0.017924 7.17081 6.86740 5.31687 -0.012911 -0.012981 -0.001676 6.37218 8.43848 7.21273 -0.022561 -0.002792 0.007960 5.30163 8.64831 8.07191 -0.000864 -0.002542 -0.007277 4.14708 7.86396 8.03084 -0.005150 -0.007585 -0.012324 4.02332 6.75895 7.18338 0.008295 0.009235 0.000081 3.14317 8.49043 8.93999 0.001119 0.004127 -0.004040 5.10179 9.74886 9.04745 -0.008610 0.000622 -0.013164 3.03459 10.78326 10.01338 -0.002245 -0.008307 -0.011520 1.67010 10.93795 9.74184 0.010451 0.006400 -0.001528 1.00046 12.10758 10.09397 -0.005427 0.001211 -0.007112 1.70193 13.18901 10.63575 -0.004879 -0.007841 -0.010498 3.03194 12.99090 11.02449 -0.016061 -0.003421 -0.010726 3.69011 11.79318 10.73975 -0.008790 0.013558 -0.001024 1.48443 3.64594 10.05489 -0.003997 -0.007450 0.004422 0.08491 3.06788 10.20747 0.013115 -0.011837 -0.002892 12.55790 3.56063 9.21951 -0.013020 0.007516 -0.005946 12.95429 4.27702 8.14104 0.009088 -0.002563 0.009346 0.89381 4.53187 7.86280 -0.009301 -0.006192 0.013133 1.85015 4.18710 8.75535 -0.002217 0.002522 -0.011561 11.06407 5.84427 7.93047 -0.000432 0.001120 0.003209 10.85470 6.97096 7.01481 0.004357 0.002443 0.000381 11.49928 6.68625 5.80234 0.011960 -0.003630 -0.014522 12.28922 5.44156 5.99028 -0.007275 0.014560 0.002064 11.37164 7.51217 4.68721 0.000482 -0.000099 0.001658 10.61143 8.65837 4.90103 -0.008828 0.004249 -0.002835 10.08888 8.99011 6.15285 -0.001673 0.001903 0.011486 10.16931 8.15326 7.25423 -0.001840 -0.002312 0.002150 9.31028 10.23833 6.02864 0.000794 -0.002230 -0.004528 10.07552 9.64277 3.92232 0.003237 -0.006485 -0.000863 8.58738 11.67323 4.14680 -0.004684 0.000833 0.000050 7.79261 11.56347 3.00102 -0.005274 0.006288 -0.002114 6.99675 12.63428 2.59052 -0.001008 0.013128 0.003857 7.02998 0.35072 3.33821 0.020153 -0.026218 0.008983 7.86946 0.47425 4.45147 0.001770 -0.009976 -0.005528 8.63112 12.88454 4.85042 -0.010014 0.003194 -0.006910 5.57843 1.71321 1.94530 0.004666 -0.002915 0.010464 4.39121 2.44374 2.05062 0.002467 -0.002280 0.005028 3.75014 2.85668 0.88524 -0.007604 0.003625 0.001185 4.27356 2.53800 13.09941 0.003331 -0.004236 -0.003489 5.45716 1.80491 13.01843 -0.002306 -0.004850 -0.006959 6.12824 1.39986 0.70067 0.016211 -0.015005 -0.009920 12.04124 6.85093 10.95264 0.000835 -0.003588 0.010644 3.37774 8.48429 1.83625 -0.000072 0.002455 -0.004203 6.18337 2.13517 8.83066 -0.005344 -0.014774 -0.011978 8.38139 7.42072 12.36604 0.010014 0.016264 0.011006 13.35712 12.98234 4.39511 -0.000627 -0.000559 0.009418 12.27957 1.01934 10.90456 0.019200 0.000928 -0.013618 6.70692 5.61233 4.90018 -0.008622 0.005799 0.006831 3.74210 9.65924 9.47826 -0.001209 -0.011703 -0.011002 12.03529 5.01084 7.33763 -0.004956 0.005968 0.008490 9.28374 10.55368 4.66588 0.004759 -0.010851 0.004937 3.75303 11.08408 6.71723 0.002840 0.014308 0.021916 12.15726 4.83395 12.11076 -0.006840 0.000931 -0.006855 12.51154 8.95328 10.07642 -0.004999 0.004347 -0.008131 3.08063 6.23420 2.43826 -0.003461 -0.015497 0.014684 3.29972 10.48762 0.60878 0.000156 -0.014355 0.007646 12.22974 11.45031 12.63874 0.009751 0.007275 -0.003900 7.75864 1.03250 10.18182 0.005729 -0.013456 0.009703 4.78889 3.80865 7.97568 0.001816 -0.000892 -0.004594 9.74518 5.72409 13.27988 0.002618 0.002585 0.007177 6.46812 8.39864 11.40124 -0.017010 0.017790 -0.013153 10.92554 2.74576 2.61452 -0.002782 0.001693 -0.007046 11.91761 11.25113 5.04945 0.007075 0.003434 -0.000126 1.50489 1.27292 4.57794 0.006036 0.002132 0.004500 10.31055 13.28621 10.30906 0.008507 0.008512 -0.012709 2.24872 3.71539 11.02406 0.007630 0.002334 -0.011186 1.23304 1.00822 10.83972 -0.006194 -0.003345 -0.000369 4.69399 4.41345 5.11720 -0.016851 -0.025445 -0.010777 8.16373 7.42714 4.87360 0.008746 0.013383 -0.005349 2.00451 8.08983 9.15203 -0.005507 -0.003486 -0.003084 5.91427 10.58744 9.39051 -0.000508 0.003653 0.001609 6.19980 1.42156 3.14767 -0.005424 0.005710 -0.007707 10.50920 5.63555 9.00823 0.000277 -0.001087 -0.009621 13.03909 4.87773 5.21316 0.004024 0.000487 -0.011804 8.75485 10.85576 6.93402 -0.004180 0.002122 0.008144 10.21748 9.66123 2.71461 -0.005264 0.006090 0.007574 1.32957 9.91360 11.92119 -0.001899 -0.015153 0.003443 1.02445 5.26185 0.46416 0.001293 -0.002643 0.003988 5.20543 10.35199 2.41245 -0.000884 0.000932 0.007834 5.36128 11.61654 4.54568 -0.007829 -0.006658 0.008774 2.19098 9.20205 6.18971 -0.007301 -0.003201 0.001772 2.04740 7.92619 4.05787 -0.000377 -0.000240 -0.006311 6.46345 11.55381 6.70292 -0.000962 -0.006084 -0.000421 7.52008 0.07511 7.71065 -0.010110 -0.000619 0.001563 3.60922 1.71323 8.49536 -0.002063 0.001039 0.001360 2.54633 13.13800 7.49270 -0.002678 -0.002405 -0.000844 5.35727 6.17520 9.68853 0.002133 0.000594 -0.004719 8.92703 3.28246 11.85854 -0.000089 -0.001351 0.005575 10.26644 7.66854 0.77607 0.003526 0.017137 0.000106 12.01120 9.40535 0.84620 0.008933 0.009977 -0.003142 10.12024 11.46072 11.04238 0.008808 0.002870 -0.010140 8.38010 9.71549 10.93854 0.008263 -0.000567 -0.000485 1.21678 11.84423 0.10496 0.010140 0.003897 0.006345 1.78063 12.53216 2.42589 0.003278 -0.000399 0.009394 11.04611 13.03937 3.24813 0.005328 -0.002568 -0.001561 10.48593 12.25124 0.97494 0.013815 0.003819 -0.000984 1.47784 1.83593 7.60891 -0.004570 -0.010129 0.004058 10.88874 12.19142 7.70682 -0.005152 -0.005185 -0.006020 9.80235 1.08899 11.93729 0.000496 -0.003575 0.000161 9.15688 1.86765 0.70899 -0.007258 0.000563 -0.003864 13.28212 2.64976 1.64603 -0.015086 -0.002475 -0.003236 0.48226 1.85612 12.88856 -0.010685 -0.002082 0.007487 8.95995 4.04532 1.18334 -0.013128 0.005376 0.006719 7.04705 5.22506 2.22902 -0.010115 0.008089 0.000292 8.48781 4.11821 6.12674 0.000664 -0.000369 -0.000373 10.38546 2.88022 5.07062 -0.000985 0.004452 -0.000144 7.24624 9.08933 7.22221 -0.002163 0.000377 -0.000771 3.12788 6.14155 7.16560 0.000627 0.002461 -0.003280 1.09452 10.13669 9.28536 0.001707 0.003278 -0.001821 13.40145 12.09665 9.93364 0.002807 -0.000994 -0.006795 3.59448 0.32130 11.54204 -0.002344 -0.006884 -0.004476 4.72918 11.67460 11.03452 0.003769 -0.001305 -0.003005 13.22196 3.33330 11.21696 0.009150 -0.004811 -0.008125 11.50045 3.39580 9.42556 0.022370 -0.000665 0.000266 1.16760 5.00748 6.92116 -0.002275 0.004743 -0.017464 2.90342 4.39791 8.57535 0.002700 0.004106 -0.011820 11.80591 7.26231 3.71852 -0.005370 0.001333 -0.000767 9.71836 8.39718 8.21613 -0.006046 0.005403 0.010650 7.77153 10.62666 2.44512 -0.001208 -0.008824 -0.000377 6.34193 12.51959 1.72771 0.008834 -0.006438 0.003102 7.85400 1.41012 5.00646 0.005568 -0.004245 0.002471 9.26092 12.98061 5.73222 0.004977 -0.003021 0.012482 4.00150 2.69266 3.03848 0.007339 -0.000714 0.013094 2.83110 3.43961 0.96176 -0.000503 0.009582 0.014156 5.87549 1.52784 12.05036 -0.001744 0.000081 0.006544 7.06425 0.84893 0.62236 0.007083 -0.007775 -0.002116 11.25773 6.60006 10.34162 -0.009324 -0.009684 -0.003261 3.75470 2.86458 12.19963 -0.001104 -0.004570 0.015337 ----------------------------------------------------------------------------------- total drift: -0.017312 -0.049132 0.029847 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4899260554 eV energy without entropy= -1428.5397377446 energy(sigma->0) = -1428.50652995 d Force = 0.1946033E-03[-0.839E-05, 0.398E-03] d Energy = 0.1951534E-03-0.550E-06 d Force =-0.3714907E+00[-0.372E+00,-0.371E+00] d Ewald =-0.3714904E+00-0.269E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.2841219E-03 (-0.4122557E-02) number of electron 692.0000033 magnetization augmentation part 29.5082583 magnetization free energy = -0.142849021813E+04 energy without entropy= -0.142853999749E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.6886096E-04 (-0.9311529E-04) number of electron 692.0000033 magnetization augmentation part 29.5080382 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9666 0.9666 free energy = -0.142849028699E+04 energy without entropy= -0.142854003023E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 3) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) : 0.5407070E-05 (-0.2958567E-05) number of electron 692.0000033 magnetization augmentation part 29.5080382 magnetization free energy = -0.142849028158E+04 energy without entropy= -0.142854007703E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1283 2 -55.2133 3 -55.2325 4 -57.1493 5 -55.0761 6 -55.2786 7 -55.2939 8 -55.1798 9 -57.2140 10 -57.2372 11 -55.3214 12 -54.4057 13 -54.2895 14 -55.8367 15 -54.3414 16 -54.4610 17 -55.6536 18 -54.2356 19 -54.3367 20 -55.3772 21 -54.3873 22 -54.2270 23 -57.4041 24 -55.5144 25 -55.5115 26 -57.4484 27 -55.4149 28 -55.5208 29 -55.4863 30 -55.3353 31 -57.3850 32 -57.4313 33 -55.3037 34 -54.1055 35 -54.0621 36 -55.4204 37 -53.8661 38 -54.1295 39 -55.5673 40 -54.1333 41 -54.3020 42 -55.2513 43 -54.2628 44 -54.1225 45 -57.2955 46 -55.3220 47 -55.4029 48 -57.2880 49 -55.2709 50 -55.4744 51 -55.2439 52 -55.1893 53 -56.9322 54 -57.4848 55 -55.3656 56 -54.1980 57 -54.2844 58 -55.6945 59 -54.1736 60 -54.2675 61 -55.9715 62 -54.3757 63 -54.5519 64 -55.3997 65 -54.6579 66 -54.5002 67 -57.2082 68 -55.3821 69 -55.3821 70 -57.2710 71 -55.2206 72 -55.3267 73 -55.3727 74 -55.3028 75 -57.3114 76 -57.1632 77 -55.3035 78 -54.1619 79 -54.2142 80 -55.7433 81 -54.1289 82 -54.1809 83 -56.4342 84 -55.0189 85 -55.0183 86 -56.0352 87 -55.1707 88 -54.6086 89 -57.8582 90 -55.5852 91 -55.5919 92 -57.7054 93 -55.3985 94 -55.4271 95 -55.4074 96 -55.3859 97 -57.3343 98 -57.2815 99 -55.4428 100 -54.5333 101 -54.4214 102 -55.8528 103 -54.3039 104 -54.5119 105 -55.4531 106 -53.7800 107 -53.8390 108 -53.6442 109 -53.9705 110 -54.0349 111 -70.2520 112 -70.5915 113 -70.8908 114 -70.8554 115 -70.6777 116 -70.5526 117 -70.5835 118 -70.6787 119 -71.1750 120 -70.7808 121 -77.2336 122 -75.8221 123 -75.7959 124 -75.9177 125 -75.9759 126 -76.8564 127 -76.0808 128 -76.1734 129 -76.1310 130 -76.1396 131 -77.2892 132 -76.0760 133 -75.9230 134 -75.5142 135 -75.7398 136 -77.1714 137 -75.8361 138 -76.0054 139 -75.9951 140 -75.8679 141 -77.1167 142 -76.6773 143 -76.4270 144 -76.0480 145 -75.9695 146 -37.9369 147 -38.0873 148 -37.5939 149 -37.6051 150 -37.7263 151 -37.7400 152 -37.4651 153 -37.4888 154 -37.7312 155 -37.6314 156 -38.3942 157 -38.2032 158 -37.2674 159 -37.4040 160 -36.9462 161 -37.2664 162 -37.3253 163 -37.4128 164 -37.5684 165 -37.4297 166 -38.2696 167 -38.1017 168 -37.2365 169 -37.7079 170 -37.3997 171 -37.4223 172 -37.6053 173 -37.7086 174 -38.0178 175 -37.8493 176 -38.1510 177 -38.2476 178 -37.2525 179 -37.6566 180 -37.3568 181 -37.1883 182 -37.8549 183 -38.0899 184 -38.1709 185 -37.7322 186 -38.3085 187 -38.3452 188 -37.6881 189 -37.7294 190 -37.5829 191 -37.7998 192 -36.8717 193 -37.0276 194 -37.3281 195 -37.5663 196 -39.8336 197 -36.8051 E-fermi : -0.3805 XC(G=0): -7.3710 alpha+bet : -6.2189 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9667 2.00000 2 -22.6430 2.00000 3 -22.6333 2.00000 4 -22.6085 2.00000 5 -22.5979 2.00000 6 -22.5613 2.00000 7 -22.5314 2.00000 8 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because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 900.29908 900.29908 900.29908 Ewald -3806.35580 73.97761 -3005.69182 -190.47176 2259.47560 1108.42600 Hartree 5999.33504 9644.06453 6498.93216 -307.11023 1151.21626 200.19192 E(xc) -2772.53767 -2774.43110 -2772.23287 0.93439 5.80275 4.87344 Local -10827.80765-18444.60074-12186.59703 523.54504 -3339.23628 -1229.41867 n-local -1260.07924 -1258.74215 -1257.85879 -8.26622 -0.15632 -5.24971 augment 137.07675 139.33032 140.83637 -0.36940 2.29413 0.27205 Kinetic 11609.81208 11703.90465 11663.84560 -14.79834 -80.16592 -74.42574 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.2574204 -16.1978030 -18.4672993 3.4634798 -0.7697695 4.6692869 in kB -13.2777092 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-0.003866 -0.004830 -0.009034 1.70187 13.18896 10.63555 -0.010099 -0.004929 -0.011996 3.03175 12.99101 11.02429 -0.009984 -0.007295 -0.010293 3.68994 11.79332 10.73948 -0.005671 0.011646 -0.000319 1.48455 3.64592 10.05472 0.000842 -0.004829 0.002368 0.08500 3.06766 10.20744 0.016301 -0.006513 -0.006557 12.55788 3.56068 9.21958 -0.003684 0.006891 -0.007356 12.95435 4.27707 8.14113 0.003878 -0.000913 0.010047 0.89380 4.53195 7.86286 -0.011514 0.000471 -0.002498 1.85020 4.18744 8.75508 -0.000629 -0.005151 -0.000521 11.06412 5.84434 7.93056 -0.002478 0.002374 0.005574 10.85477 6.97103 7.01497 0.004698 0.006535 -0.005918 11.49943 6.68640 5.80236 0.007072 -0.000217 -0.008208 12.28923 5.44193 5.99033 -0.002031 0.007711 -0.002882 11.37161 7.51225 4.68726 -0.000406 0.003241 -0.004519 10.61128 8.65850 4.90089 -0.003689 -0.005268 0.005053 10.08882 8.99015 6.15288 0.000428 0.001372 0.005521 10.16932 8.15338 7.25419 -0.003657 -0.006829 0.013715 9.31026 10.23823 6.02871 0.000632 -0.002014 -0.003687 10.07552 9.64267 3.92224 -0.000263 -0.002065 0.000189 8.58729 11.67312 4.14689 -0.002992 -0.003030 -0.000540 7.79261 11.56338 3.00103 -0.006546 0.007504 -0.002243 6.99680 12.63438 2.59055 0.004953 -0.001188 0.003547 7.03029 0.35038 3.33833 0.008878 -0.010955 0.004272 7.86954 0.47409 4.45143 0.006134 -0.007503 0.001560 8.63105 12.88445 4.85046 -0.003010 0.000553 0.000175 5.57851 1.71298 1.94548 0.009077 -0.005140 0.001681 4.39134 2.44360 2.05091 0.003051 -0.002812 0.001252 3.75029 2.85662 0.88543 -0.004102 0.001468 0.001128 4.27360 2.53789 13.09946 0.002181 -0.003867 0.002419 5.45718 1.80476 13.01834 -0.002965 -0.004787 0.001428 6.12838 1.39956 0.70055 0.006318 -0.008394 -0.001890 12.04104 6.85054 10.95294 -0.000084 0.009524 0.001944 3.37780 8.48436 1.83621 0.001600 0.001416 -0.002155 6.18345 2.13504 8.83036 -0.000605 -0.005034 -0.004638 8.38138 7.42097 12.36645 0.003242 0.009564 0.007014 13.35724 12.98241 4.39524 0.000022 0.000101 0.005161 12.27990 1.01917 10.90452 0.002772 -0.002800 -0.009154 6.70670 5.61229 4.90044 -0.003199 0.007179 0.005239 3.74190 9.65913 9.47789 0.002023 -0.003513 -0.007421 12.03537 5.01122 7.33780 0.001962 0.000137 0.005586 9.28374 10.55346 4.66598 0.000044 -0.002777 0.002386 3.75297 11.08409 6.71730 0.001058 0.007104 0.015643 12.15677 4.83377 12.11043 -0.003983 -0.004109 -0.002069 12.51167 8.95311 10.07657 -0.005150 0.000793 -0.006088 3.08035 6.23419 2.43825 -0.002679 -0.007736 0.011532 3.29993 10.48769 0.60918 0.000212 -0.010511 0.005013 12.22999 11.45069 12.63862 0.006035 0.003239 -0.003932 7.75869 1.03234 10.18216 -0.004097 0.000691 0.003351 4.78875 3.80851 7.97533 0.010801 -0.003328 0.003611 9.74541 5.72423 13.28017 -0.007166 0.005354 0.000152 6.46788 8.39878 11.40089 -0.003062 0.002460 -0.007791 10.92543 2.74597 2.61439 -0.003953 0.003451 -0.003678 11.91792 11.25141 5.04947 0.000051 -0.006893 -0.001903 1.50493 1.27281 4.57822 0.012595 0.007926 0.000976 10.31038 13.28632 10.30866 0.005126 0.007269 -0.009285 2.24914 3.71558 11.02366 0.004348 0.000733 -0.012304 1.23288 1.00805 10.83956 -0.002019 -0.000485 0.002418 4.69396 4.41342 5.11708 -0.006752 -0.007280 -0.003331 8.16334 7.42726 4.87364 0.001618 0.008983 -0.001805 2.00468 8.08969 9.15185 -0.007531 -0.003455 -0.002929 5.91387 10.58742 9.39053 0.000084 0.002739 0.000239 6.19995 1.42142 3.14780 -0.003173 0.003240 -0.006780 10.50908 5.63534 9.00821 0.000253 -0.000073 -0.009739 13.03885 4.87803 5.21285 0.000201 0.002851 -0.004842 8.75492 10.85553 6.93426 -0.004870 0.003383 0.006791 10.21738 9.66139 2.71454 -0.004202 0.005245 0.006484 1.32990 9.91348 11.92157 -0.004332 -0.013553 -0.000096 1.02414 5.26172 0.46398 0.003343 -0.002216 0.005602 5.20546 10.35214 2.41281 -0.000945 0.000543 0.007385 5.36129 11.61654 4.54594 -0.009853 -0.008779 0.008305 2.19080 9.20187 6.18959 -0.002708 -0.000940 -0.002778 2.04722 7.92609 4.05768 0.005297 0.005971 -0.004711 6.46328 11.55381 6.70298 0.005060 -0.010252 -0.001867 7.52006 0.07548 7.71098 -0.009358 -0.001981 0.000561 3.60938 1.71314 8.49538 -0.005970 0.005496 0.003546 2.54616 13.13766 7.49255 -0.000907 -0.000875 0.000100 5.35732 6.17502 9.68826 -0.000484 0.004461 -0.005385 8.92706 3.28265 11.85883 0.002493 -0.004852 0.006736 10.26631 7.66890 0.77599 0.004010 0.012669 0.004726 12.01151 9.40580 0.84605 0.009612 0.007526 -0.000604 10.12069 11.46078 11.04222 0.006776 0.002261 -0.011678 8.38025 9.71520 10.93856 0.006294 0.000448 -0.002706 1.21703 11.84433 0.10518 0.010698 0.003712 0.004863 1.78087 12.53218 2.42631 0.000145 -0.000839 0.006862 11.04627 13.03933 3.24808 0.002569 -0.001639 0.000870 10.48623 12.25129 0.97473 0.010896 0.004235 -0.001354 1.47791 1.83576 7.60904 -0.006575 -0.011305 0.004364 10.88865 12.19133 7.70668 -0.000639 -0.001593 -0.006220 9.80228 1.08888 11.93730 -0.002072 -0.004812 -0.002098 9.15671 1.86758 0.70870 -0.008003 0.001536 -0.002209 13.28192 2.64973 1.64607 -0.011204 -0.000898 -0.000799 0.48207 1.85610 12.88889 -0.005865 -0.002916 0.005071 8.95965 4.04544 1.18330 -0.011655 0.004655 0.006044 7.04697 5.22513 2.22890 -0.009605 0.007716 0.001038 8.48779 4.11820 6.12688 0.000991 -0.000447 -0.001525 10.38529 2.88046 5.07067 0.001105 0.003224 -0.000427 7.24608 9.08945 7.22233 -0.006464 -0.003431 -0.001477 3.12785 6.14149 7.16539 0.001826 0.004565 -0.002389 1.09439 10.13663 9.28522 0.002296 0.002847 -0.002458 13.40156 12.09628 9.93330 0.000868 0.001068 -0.006491 3.59454 0.32119 11.54199 -0.004051 -0.006281 -0.004929 4.72905 11.67492 11.03456 0.000751 -0.002045 -0.004808 13.22221 3.33321 11.21681 0.008103 -0.003947 -0.004506 11.50075 3.39561 9.42581 0.015066 -0.000437 0.000513 1.16753 5.00747 6.92086 -0.004715 0.001776 -0.010631 2.90346 4.39797 8.57484 0.003390 0.004579 -0.011210 11.80560 7.26257 3.71830 -0.005461 0.000685 0.002956 9.71835 8.39700 8.21643 -0.003403 0.005567 0.002904 7.77126 10.62659 2.44497 -0.000113 -0.007225 0.001509 6.34220 12.51926 1.72772 0.006606 -0.003584 0.001924 7.85428 1.40991 5.00660 0.004220 -0.004871 0.000398 9.26089 12.98073 5.73250 0.001089 -0.004740 0.006449 4.00183 2.69260 3.03888 0.007399 -0.000864 0.011239 2.83145 3.43973 0.96218 -0.002223 0.010327 0.013268 5.87536 1.52789 12.05036 0.000630 -0.001745 0.001393 7.06434 0.84879 0.62221 0.009866 -0.009855 -0.002432 11.25750 6.59967 10.34159 -0.003363 -0.008648 0.002075 3.75462 2.86439 12.19979 -0.001540 -0.003814 0.014362 ----------------------------------------------------------------------------------- total drift: -0.022168 -0.049870 0.025467 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4902815818 eV energy without entropy= -1428.5400770306 energy(sigma->0) = -1428.50688006 d Force = 0.3551535E-03[ 0.241E-03, 0.470E-03] d Energy = 0.3555264E-03-0.373E-06 d Force = 0.2936355E-01[ 0.290E-01, 0.297E-01] d Ewald = 0.2936420E-01-0.651E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000356 1 .order -0.000355 -0.000470 -0.000241 (g-gl).g = 0.203E-02 g.g = 0.189E-02 gl.gl = 0.362E-02 g(Force) = 0.189E-02 g(Stress)= 0.000E+00 ortho =-0.398E-04 gamma = 0.55996 trial = 0.25115 opt step = 0.51534 (harmonic = 0.51534) maximal distance =0.00092235 next E = -1428.490408 (d E = -0.00048) -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation volume of typ 1: 8.6 % volume of typ 2: 0.7 % volume of typ 3: 1.7 % volume of typ 4: 0.3 % total charge # of ion s p d tot ------------------------------------------ 1 0.697 1.454 0.093 2.244 2 0.700 1.507 0.037 2.244 3 0.700 1.498 0.037 2.235 4 0.696 1.442 0.092 2.230 5 0.698 1.491 0.033 2.223 6 0.699 1.507 0.038 2.245 7 0.699 1.506 0.037 2.243 8 0.696 1.490 0.033 2.219 9 0.698 1.444 0.091 2.232 10 0.698 1.441 0.090 2.230 11 0.682 1.490 0.047 2.219 12 0.696 1.494 0.033 2.223 13 0.692 1.510 0.032 2.234 14 0.689 1.456 0.057 2.201 15 0.695 1.510 0.032 2.238 16 0.696 1.499 0.033 2.229 17 0.688 1.460 0.055 2.203 18 0.696 1.505 0.032 2.233 19 0.696 1.495 0.033 2.223 20 0.683 1.490 0.047 2.220 21 0.697 1.503 0.033 2.233 22 0.699 1.514 0.033 2.246 23 0.698 1.445 0.091 2.234 24 0.700 1.507 0.038 2.244 25 0.700 1.512 0.038 2.250 26 0.698 1.452 0.092 2.241 27 0.696 1.493 0.033 2.222 28 0.700 1.509 0.038 2.247 29 0.701 1.512 0.038 2.251 30 0.697 1.492 0.033 2.222 31 0.698 1.449 0.091 2.237 32 0.696 1.443 0.090 2.230 33 0.683 1.481 0.046 2.210 34 0.697 1.503 0.033 2.233 35 0.697 1.509 0.033 2.240 36 0.689 1.454 0.054 2.197 37 0.698 1.507 0.032 2.238 38 0.695 1.496 0.032 2.223 39 0.689 1.451 0.055 2.195 40 0.694 1.500 0.031 2.225 41 0.695 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 2.242 45 0.700 1.455 0.092 2.248 46 0.701 1.520 0.039 2.260 47 0.698 1.497 0.037 2.231 48 0.695 1.434 0.090 2.220 49 0.694 1.490 0.033 2.217 50 0.698 1.493 0.037 2.228 51 0.703 1.518 0.039 2.260 52 0.697 1.496 0.033 2.226 53 0.696 1.458 0.093 2.247 54 0.657 1.364 0.059 2.079 55 0.680 1.471 0.045 2.196 56 0.695 1.496 0.032 2.223 57 0.693 1.506 0.032 2.231 58 0.686 1.451 0.054 2.191 59 0.695 1.500 0.032 2.227 60 0.694 1.493 0.032 2.219 61 0.686 1.446 0.055 2.188 62 0.693 1.504 0.031 2.229 63 0.697 1.487 0.033 2.216 64 0.679 1.482 0.046 2.207 65 0.696 1.492 0.033 2.221 66 0.694 1.504 0.032 2.230 67 0.695 1.431 0.090 2.217 68 0.697 1.491 0.036 2.225 69 0.700 1.508 0.038 2.245 70 0.700 1.452 0.092 2.244 71 0.696 1.493 0.033 2.222 72 0.701 1.510 0.038 2.249 73 0.698 1.504 0.037 2.239 74 0.695 1.482 0.032 2.209 75 0.695 1.436 0.089 2.220 76 0.697 1.442 0.091 2.230 77 0.680 1.476 0.045 2.201 78 0.696 1.501 0.033 2.230 79 0.694 1.509 0.033 2.236 80 0.685 1.443 0.053 2.181 81 0.694 1.500 0.032 2.226 82 0.694 1.489 0.032 2.216 83 0.703 1.435 0.076 2.214 84 0.674 1.493 0.031 2.198 85 0.696 1.476 0.031 2.203 86 0.683 1.482 0.047 2.211 87 0.702 1.480 0.033 2.215 88 0.704 1.502 0.031 2.238 89 0.699 1.443 0.090 2.233 90 0.700 1.517 0.038 2.256 91 0.697 1.504 0.037 2.238 92 0.698 1.435 0.090 2.222 93 0.695 1.486 0.033 2.213 94 0.701 1.500 0.037 2.238 95 0.703 1.512 0.038 2.253 96 0.697 1.495 0.033 2.226 97 0.698 1.449 0.091 2.238 98 0.699 1.441 0.091 2.231 99 0.681 1.490 0.046 2.218 100 0.695 1.492 0.033 2.219 101 0.691 1.504 0.032 2.227 102 0.687 1.454 0.057 2.197 103 0.697 1.509 0.032 2.239 104 0.696 1.500 0.033 2.229 105 0.688 1.452 0.055 2.194 106 0.697 1.501 0.032 2.229 107 0.696 1.486 0.033 2.216 108 0.696 1.498 0.033 2.227 109 0.695 1.492 0.033 2.221 110 0.693 1.509 0.032 2.234 111 0.973 2.267 0.027 3.267 112 0.967 2.230 0.032 3.228 113 0.967 2.236 0.032 3.235 114 0.965 2.226 0.031 3.223 115 0.966 2.232 0.032 3.230 116 0.961 2.217 0.030 3.208 117 0.964 2.232 0.031 3.228 118 0.963 2.217 0.030 3.211 119 0.966 2.226 0.031 3.223 120 0.965 2.242 0.033 3.240 121 1.244 2.932 0.022 4.199 122 1.277 2.880 0.023 4.181 123 1.276 2.877 0.023 4.176 124 1.279 2.871 0.024 4.174 125 1.278 2.875 0.024 4.177 126 1.248 2.912 0.021 4.182 127 1.282 2.869 0.025 4.175 128 1.278 2.882 0.024 4.184 129 1.280 2.877 0.024 4.181 130 1.279 2.874 0.024 4.176 131 1.245 2.922 0.021 4.188 132 1.276 2.887 0.023 4.186 133 1.280 2.870 0.024 4.174 134 1.277 2.885 0.023 4.185 135 1.278 2.867 0.022 4.167 136 1.250 2.901 0.019 4.170 137 1.281 2.870 0.025 4.176 138 1.276 2.886 0.023 4.186 139 1.276 2.879 0.023 4.179 140 1.281 2.875 0.024 4.180 141 1.247 2.925 0.022 4.194 142 1.273 2.889 0.023 4.185 143 1.281 2.870 0.024 4.174 144 1.276 2.879 0.023 4.178 145 1.280 2.880 0.024 4.184 146 0.162 0.002 0.000 0.164 147 0.162 0.002 0.000 0.164 148 0.165 0.002 0.000 0.167 149 0.163 0.002 0.000 0.166 150 0.164 0.002 0.000 0.166 151 0.164 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 0.164 0.002 0.000 0.166 182 0.159 0.002 0.000 0.161 183 0.163 0.002 0.000 0.166 184 0.164 0.002 0.000 0.166 185 0.162 0.002 0.000 0.164 186 0.162 0.002 0.000 0.164 187 0.162 0.002 0.000 0.164 188 0.164 0.002 0.000 0.166 189 0.164 0.002 0.000 0.166 190 0.164 0.002 0.000 0.166 191 0.165 0.002 0.000 0.168 192 0.162 0.002 0.000 0.164 193 0.165 0.002 0.000 0.168 194 0.166 0.002 0.000 0.169 195 0.165 0.002 0.000 0.168 196 0.152 0.004 0.000 0.157 197 0.164 0.002 0.000 0.166 -------------------------------------------------- tot 126.35 257.75 6.08 390.17 total amount of memory used by VASP MPI-rank0 226640. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 25709. 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): 2219.541 User time (sec): 1685.484 System time (sec): 534.057 Elapsed time (sec): 2225.698 Maximum memory used (kb): 599200. Average memory used (kb): N/A Minor page faults: 821767 Major page faults: 0 Voluntary context switches: 37070