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 00:41:41 running on 4 total cores distrk: each k-point on 4 cores, 1 groups distr: one band on NCORE= 1 cores, 4 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = MT amorphous(poly(oxydiphenylene_pyromellitide)) from job 738 (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 1.23 111 1.39 2 1.49 2 0.022 0.497 0.925- 8 1.39 3 1.40 1 1.49 3 0.029 0.591 0.882- 5 1.39 2 1.40 4 1.50 4 0.948 0.600 0.806- 123 1.22 111 1.40 3 1.50 5 0.097 0.661 0.915- 146 1.09 6 1.39 3 1.39 6 0.157 0.630 0.993- 5 1.39 7 1.40 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 2 1.39 7 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 1.40 16 1.40 112 1.42 12 0.341 0.749 0.241- 148 1.09 13 1.40 11 1.40 13 0.347 0.802 0.330- 149 1.09 14 1.39 12 1.40 14 0.284 0.777 0.408- 121 1.37 13 1.39 15 1.40 15 0.215 0.700 0.398- 150 1.09 16 1.38 14 1.40 16 0.209 0.648 0.310- 151 1.09 15 1.38 11 1.40 17 0.331 0.911 0.521- 22 1.39 18 1.39 121 1.39 18 0.435 0.918 0.523- 152 1.09 17 1.39 19 1.40 19 0.478 0.002 0.566- 153 1.09 20 1.39 18 1.40 20 0.418 0.077 0.605- 19 1.39 21 1.40 113 1.42 21 0.314 0.070 0.599- 154 1.09 22 1.39 20 1.40 22 0.272 0.987 0.557- 155 1.09 21 1.39 17 1.39 23 0.533 0.153 0.731- 127 1.22 113 1.42 24 1.49 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 1.40 25 1.48 27 0.455 0.414 0.754- 156 1.09 28 1.39 25 1.39 28 0.520 0.450 0.826- 27 1.39 29 1.39 32 1.49 29 0.593 0.390 0.869- 30 1.39 28 1.39 31 1.48 30 0.606 0.290 0.846- 157 1.09 29 1.39 24 1.39 31 0.656 0.453 0.933- 129 1.22 114 1.42 29 1.48 32 0.534 0.553 0.862- 130 1.22 114 1.42 28 1.49 33 0.688 0.636 0.932- 34 1.40 38 1.40 114 1.43 34 0.762 0.631 0.004- 158 1.08 35 1.39 33 1.40 35 0.836 0.703 0.006- 159 1.09 34 1.39 36 1.39 36 0.833 0.782 0.939- 35 1.39 37 1.39 126 1.40 37 0.756 0.790 0.870- 160 1.09 36 1.39 38 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 44 1.39 40 1.40 40 0.033 0.899 0.059- 162 1.09 39 1.40 41 1.40 41 0.057 0.928 0.156- 163 1.09 42 1.39 40 1.40 42 0.981 0.950 0.222- 41 1.39 43 1.40 115 1.43 43 0.881 0.948 0.191- 164 1.09 44 1.38 42 1.40 44 0.858 0.917 0.096- 165 1.09 43 1.38 39 1.39 45 0.932 0.914 0.393- 132 1.23 115 1.41 46 1.47 46 0.936 0.967 0.488- 52 1.39 47 1.40 45 1.47 47 0.014 0.036 0.483- 49 1.39 46 1.40 48 1.51 48 0.050 0.040 0.377- 133 1.22 115 1.43 47 1.51 49 0.045 0.087 0.567- 166 1.09 47 1.39 50 1.40 50 0.989 0.072 0.652- 51 1.40 49 1.40 54 1.52 51 0.902 0.015 0.651- 52 1.39 50 1.40 53 1.47 52 0.875 0.957 0.570- 167 1.09 46 1.39 51 1.39 53 0.851 0.023 0.747- 134 1.23 116 1.40 51 1.47 54 0.004 0.111 0.757- 136 1.43 116 1.49 50 1.52 84 1.58 55 0.885 0.109 0.907- 56 1.41 60 1.41 116 1.43 56 0.785 0.110 0.937- 168 1.09 57 1.39 55 1.41 57 0.758 0.143 0.031- 169 1.09 56 1.39 58 1.40 58 0.830 0.178 0.097- 131 1.39 59 1.40 57 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 1.37 62 1.40 66 1.40 62 0.656 0.299 0.168- 172 1.09 63 1.39 61 1.40 63 0.577 0.350 0.212- 173 1.09 64 1.39 62 1.39 64 0.567 0.353 0.315- 63 1.39 65 1.40 117 1.43 65 0.638 0.304 0.374- 174 1.09 66 1.39 64 1.40 66 0.716 0.253 0.331- 175 1.09 65 1.39 61 1.40 67 0.402 0.399 0.401- 137 1.22 117 1.43 68 1.51 68 0.381 0.484 0.472- 74 1.39 69 1.40 67 1.51 69 0.464 0.547 0.471- 71 1.39 68 1.40 70 1.48 70 0.534 0.511 0.395- 138 1.23 117 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 1.40 76 1.48 73 0.309 0.585 0.596- 74 1.40 72 1.40 75 1.49 74 0.300 0.503 0.533- 177 1.09 68 1.39 73 1.40 75 0.235 0.631 0.664- 139 1.23 118 1.42 73 1.49 76 0.381 0.724 0.672- 140 1.22 118 1.43 72 1.48 77 0.227 0.801 0.744- 78 1.40 82 1.41 118 1.43 78 0.126 0.812 0.723- 178 1.09 79 1.39 77 1.40 79 0.076 0.899 0.750- 179 1.08 78 1.39 80 1.40 80 0.129 0.979 0.790- 136 1.40 81 1.40 79 1.40 81 0.227 0.965 0.818- 180 1.09 82 1.39 80 1.40 82 0.276 0.876 0.797- 181 1.09 81 1.39 77 1.41 83 0.111 0.271 0.747- 135 1.24 88 1.46 84 1.52 84 0.007 0.228 0.758- 182 1.10 85 1.50 83 1.52 54 1.58 85 0.933 0.267 0.684- 183 1.09 86 1.35 84 1.50 86 0.963 0.320 0.604- 85 1.35 119 1.42 87 1.45 87 0.067 0.336 0.584- 184 1.09 88 1.35 86 1.45 88 0.138 0.311 0.650- 185 1.09 87 1.35 83 1.46 89 0.822 0.436 0.589- 142 1.23 119 1.41 90 1.46 90 0.807 0.519 0.521- 96 1.38 91 1.40 89 1.46 91 0.855 0.498 0.431- 93 1.39 90 1.40 92 1.48 92 0.913 0.406 0.445- 143 1.22 119 1.44 91 1.48 93 0.846 0.560 0.348- 186 1.09 94 1.39 91 1.39 94 0.789 0.645 0.364- 93 1.39 95 1.40 98 1.48 95 0.751 0.669 0.457- 96 1.38 94 1.40 97 1.47 96 0.756 0.607 0.539- 187 1.09 90 1.38 95 1.38 97 0.693 0.762 0.448- 144 1.23 120 1.40 95 1.47 98 0.750 0.718 0.291- 145 1.22 120 1.41 94 1.48 99 0.640 0.868 0.308- 100 1.40 104 1.40 120 1.41 100 0.581 0.860 0.223- 188 1.09 101 1.39 99 1.40 101 0.522 0.939 0.192- 189 1.09 100 1.39 102 1.40 102 0.522 0.027 0.248- 141 1.36 103 1.40 101 1.40 103 0.584 0.037 0.330- 190 1.09 104 1.38 102 1.40 104 0.643 0.958 0.360- 191 1.09 103 1.38 99 1.40 105 0.414 0.128 0.144- 141 1.38 106 1.39 110 1.40 106 0.326 0.182 0.152- 192 1.09 107 1.39 105 1.39 107 0.279 0.213 0.066- 193 1.09 106 1.39 108 1.40 108 0.318 0.189 0.972- 197 1.09 109 1.39 107 1.40 109 0.406 0.135 0.966- 194 1.09 108 1.39 110 1.39 110 0.455 0.105 0.052- 195 1.09 109 1.39 105 1.40 111 0.895 0.511 0.813- 196 1.03 1 1.39 4 1.40 112 0.252 0.630 0.136- 9 1.42 10 1.42 11 1.42 113 0.459 0.160 0.656- 26 1.40 23 1.42 20 1.42 114 0.624 0.552 0.918- 32 1.42 31 1.42 33 1.43 115 0.994 0.966 0.326- 45 1.41 48 1.43 42 1.43 116 0.912 0.078 0.809- 53 1.40 55 1.43 54 1.49 117 0.499 0.418 0.363- 70 1.40 67 1.43 64 1.43 118 0.280 0.718 0.704- 75 1.42 77 1.43 76 1.43 119 0.894 0.374 0.545- 89 1.41 86 1.42 92 1.44 120 0.691 0.785 0.346- 97 1.40 99 1.41 98 1.41 121 0.281 0.824 0.499- 14 1.37 17 1.39 122 0.904 0.362 0.899- 1 1.23 123 0.930 0.667 0.748- 4 1.22 124 0.230 0.463 0.181- 9 1.22 125 0.247 0.779 0.045- 10 1.22 126 0.910 0.852 0.938- 39 1.39 36 1.40 127 0.576 0.078 0.756- 23 1.22 128 0.356 0.284 0.592- 26 1.22 129 0.725 0.426 0.986- 31 1.22 130 0.481 0.625 0.846- 32 1.22 131 0.812 0.206 0.194- 61 1.37 58 1.39 132 0.887 0.838 0.375- 45 1.23 133 0.112 0.094 0.340- 48 1.22 134 0.768 0.988 0.765- 53 1.23 135 0.167 0.276 0.819- 83 1.24 136 0.092 0.075 0.805- 80 1.40 54 1.43 137 0.350 0.329 0.380- 67 1.22 138 0.607 0.553 0.362- 70 1.23 139 0.151 0.601 0.679- 75 1.23 140 0.441 0.787 0.697- 76 1.22 141 0.460 0.107 0.234- 102 1.36 105 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 1.09 179 0.997 0.901 0.738- 79 1.08 180 0.267 0.024 0.857- 81 1.09 181 0.353 0.867 0.819- 82 1.09 182 0.982 0.250 0.833- 84 1.10 183 0.854 0.254 0.699- 85 1.09 184 0.088 0.372 0.514- 87 1.09 185 0.216 0.327 0.637- 88 1.09 186 0.878 0.541 0.276- 93 1.09 187 0.723 0.625 0.610- 96 1.09 188 0.579 0.790 0.182- 100 1.09 189 0.473 0.931 0.128- 101 1.09 190 0.583 0.106 0.372- 103 1.09 191 0.690 0.965 0.425- 104 1.09 192 0.297 0.201 0.226- 106 1.09 193 0.210 0.256 0.071- 107 1.09 194 0.437 0.114 0.895- 109 1.09 195 0.525 0.064 0.046- 110 1.09 196 0.837 0.492 0.768- 111 1.03 197 0.279 0.214 0.906- 108 1.09 LATTYP: Found a base centered orthorhombic cell. ALAT = 19.0028758280 B/A-ratio = 1.0050125316 C/A-ratio = 0.7088789787 Lattice vectors: A1 = ( -0.0336768500, -13.4707392100, 0.0000000000) A2 = ( 13.4707392100, 0.0336768500, 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): 12.61586519 6.02322155 11.86718902 0.31357604 6.68998644 12.46502648 0.40440262 7.96464107 11.88703788 12.79488528 8.11195349 10.85657604 1.32986221 8.90963048 12.32485967 2.14051328 8.49499830 13.37293733 2.06348323 7.21070543 0.46093556 1.15325259 6.25670733 0.01318206 2.91560491 7.17971314 1.67678158 3.03822048 9.32575183 0.74383523 3.68247650 9.07540842 3.11001058 4.61834446 10.10246230 3.25145684 4.70449861 10.81452947 4.44917919 3.84939550 10.47757049 5.49790480 2.91839683 9.43502029 5.36421660 2.83497760 8.73468873 4.17481405 4.49610319 12.28118359 7.01650245 5.88445610 12.38673564 7.04730936 6.43545844 0.04735000 7.61993970 5.62796657 1.05288723 8.14626614 4.23492079 0.95424696 8.07082905 3.69123598 13.30149594 7.50210590 7.18669039 2.08009487 9.84169957 7.30772460 3.44961613 10.41421946 6.34875314 4.26072274 9.80580396 5.66143156 3.46282985 8.76532904 6.14652147 5.59034614 10.15986334 7.02185995 6.07522038 11.12542519 8.00076616 5.27168387 11.70885071 8.16847792 3.92815544 11.39772203 8.85617885 6.12743667 12.56283887 7.21765888 7.46824827 11.61068324 9.28281637 8.58644478 12.55476585 10.28747263 8.52927051 0.05636966 11.28049723 9.50426566 0.08510746 11.25181554 10.55902869 12.64710386 10.21527681 10.66141523 11.72044134 9.23215371 9.67387590 11.66817339 12.61075605 12.00435688 0.42459272 0.47985125 12.10650233 0.79951316 0.79937116 12.50469717 2.10376050 13.24024683 12.83433844 2.99612288 11.90592178 12.80563280 2.56659085 11.58583753 12.37686126 1.29434110 12.58823780 12.34957260 5.29059915 12.64324176 13.06396357 6.57084891 0.19432284 0.48301100 6.50555179 0.67617701 0.53735845 5.08031754 0.61520776 1.17495668 7.63951996 13.31826863 1.00016595 8.78926385 12.15322694 0.23259525 8.76505343 11.81927305 12.91999353 7.67608831 11.45951078 0.33581150 10.06024575 0.05101533 1.49333348 10.20317595 11.92810672 1.50401629 12.21789069 10.57871084 1.51346457 12.61600747 10.21553290 1.95641404 0.41533872 11.18866481 2.42327841 1.30266251 12.53332525 2.39466517 0.92721186 12.90446000 1.92648674 13.14163221 9.79668751 3.40940007 3.06364092 8.85055615 4.05137308 2.26116447 7.78512793 4.72995502 2.85309246 7.65583748 4.77159046 4.23975675 8.59829901 4.11317798 5.03888168 9.65756325 3.43078891 4.45946545 5.42317536 5.39164529 5.40599206 5.15133672 6.53185016 6.35426475 6.26324223 7.38812308 6.34454345 7.20462377 6.90206493 5.31521221 6.41346284 8.46800325 7.21232322 5.34484860 8.67303722 8.07213801 4.18882632 7.88515189 8.03306249 4.05975343 6.78183648 7.18530401 3.18839460 8.50744686 8.94244866 5.15021976 9.77182346 9.04770968 3.08984714 10.79765247 10.01709883 1.72638410 10.94831793 9.74562747 1.05995898 12.11578255 10.09716594 1.76621081 13.19750514 10.63735754 3.09569136 13.00424605 11.02450928 3.75037894 11.80902275 10.74122071 1.50091036 3.65006784 10.05645777 0.09992969 3.06815594 10.20732210 12.57641980 3.62562801 9.21884236 12.97694651 4.34025345 8.14055791 0.91582710 4.53464003 7.86402896 1.87033919 4.19331783 8.75776334 11.09232071 5.89942606 7.92908051 10.88813910 7.02448744 7.01359021 11.53304111 6.74038953 5.80154577 12.31785822 5.49841134 5.98958099 11.41114924 7.56578126 4.68680802 10.65560451 8.71054203 4.90187416 10.13355042 9.04151485 6.15366133 10.20889258 8.20573254 7.25524059 9.36076782 10.28773203 6.02884550 10.12512662 9.69250051 3.92302882 8.64576926 11.71733404 4.14608433 7.85103651 11.60285929 3.00083185 7.05855251 12.67125189 2.59011979 7.03086407 0.38686035 3.33833408 7.87088312 0.51506459 4.45039587 8.69618427 12.92796965 4.84966858 5.58693960 1.74363300 1.94374186 4.39997115 2.46811072 2.04886347 3.75971851 2.87774844 0.88328593 4.28500391 2.56077122 13.09826896 5.46779182 1.83179598 13.01780379 6.13846290 1.42995325 0.70034548 12.07868824 6.91493952 10.95117983 3.41924633 8.49936559 1.83582642 6.19178645 2.16452244 8.83306544 8.42102071 7.46352924 12.36163681 13.42142233 13.04896671 4.39476926 12.28536332 1.08406084 10.90322871 6.73407331 5.64848189 4.89651887 3.79216083 9.67633415 9.48125734 12.05944910 5.06694831 7.33593948 9.33714518 10.60097091 4.66618391 3.81160378 11.10506373 6.71818148 12.18778776 4.90043361 12.11307257 12.55335129 9.01814040 10.07298866 3.11473449 6.24814523 2.44023343 3.34925545 10.49968136 0.60504283 12.28391521 11.50603171 12.64034815 7.76763006 1.06684171 10.18172676 4.80625893 3.83712062 7.97629895 9.77428778 5.76825445 13.28003126 6.50605739 8.43570943 11.40159635 10.94280443 2.79699090 2.61571083 11.97578813 11.31480600 5.04961611 1.50606959 1.27647212 4.57719365 10.38332277 13.33957216 10.31122704 2.26300641 3.72547666 11.02690720 1.23600511 1.01511190 10.84063490 4.72166972 4.44077908 5.11842694 8.20060245 7.46322592 4.87355018 2.04814335 8.10460359 9.15334183 5.96578070 10.61268853 9.38857031 6.20465628 1.45632738 3.14706023 10.53776007 5.69180029 9.00764892 13.06876770 4.93838705 5.21323629 8.80634396 10.90421097 6.93374443 10.26638084 9.71151589 2.71521877 1.37452824 9.91757116 11.91771506 1.05527875 5.26989196 0.46651999 5.25479360 10.37528250 2.41143582 5.41379805 11.63826659 4.54437273 2.23981030 9.21571860 6.18982393 2.09297499 7.94148406 4.05897283 6.52586297 11.58254235 6.70104737 7.51944498 0.10693334 7.70619810 3.61297374 1.73499203 8.49652866 2.61353866 13.15566642 7.49494754 5.38503717 6.20659341 9.68913846 8.94611197 3.32200613 11.85770790 10.30821455 7.71955185 0.77761728 12.05617582 9.46132805 0.84809915 10.17284966 11.51082740 11.04183817 8.42885372 9.76176986 10.93819700 1.27630433 11.84977538 0.10271156 1.84157687 12.54074278 2.42270059 11.10909250 13.09524094 3.24959680 10.54608635 12.30408974 0.97741003 1.48035184 1.83960810 7.60854871 10.95468423 12.24979372 7.70729597 9.81119753 1.13969119 11.93892474 9.16803114 1.91468660 0.71200131 13.29275751 2.71536082 1.64338533 0.49111522 1.85827491 12.88591421 8.98158284 4.09002735 1.18318190 7.06933510 5.26336422 2.22872383 8.50889116 4.16085826 6.12658918 10.40510650 2.92801996 5.07191800 7.28896942 9.12114660 7.22053188 3.16348133 6.16146543 7.16738106 1.14958523 10.14585650 9.28799386 13.46154619 12.16913151 9.93700357 3.59244588 0.33698106 11.54011610 4.78989540 11.69340038 11.03310819 13.23766855 3.39981498 11.21656875 11.51899193 3.45571946 9.42174766 1.19144505 5.01343845 6.92319104 2.92358414 4.41209353 8.57956041 11.84611486 7.31799617 3.71887586 9.75818169 8.44986894 8.21665883 7.82839266 10.66429757 2.44746466 6.40268427 12.55493586 1.72803882 7.85827077 1.45082761 5.00455783 9.32728415 13.02435252 5.73100395 4.01153415 2.71375526 3.03765492 2.84073403 3.45608511 0.96009191 5.88581218 1.55589406 12.04994788 7.07360216 0.88156196 0.62324113 11.29341395 6.66097810 10.34205590 3.76786832 2.88612601 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 226629. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 25698. 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 2564 Maximum index for augmentation-charges 457 (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) : 0.3940330E+04 (-0.2895608E+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 = -6723.47513716 -Hartree energ DENC = -20335.12490642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2458.33845947 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = 0.04131793 eigenvalues EBANDS = -2523.98897538 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3940.33039879 eV energy without entropy = 3940.28908085 energy(sigma->0) = 3940.31662614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1144 total energy-change (2. order) :-0.4995727E+04 (-0.4805080E+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 = -6723.47513716 -Hartree energ DENC = -20335.12490642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2458.33845947 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = 0.03332818 eigenvalues EBANDS = -7519.70797824 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1055.39659383 eV energy without entropy = -1055.42992200 energy(sigma->0) = -1055.40770322 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.4712368E+03 (-0.4662194E+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 = -6723.47513716 -Hartree energ DENC = -20335.12490642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2458.33845947 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = 0.06108779 eigenvalues EBANDS = -7990.97256971 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1526.63342568 eV energy without entropy = -1526.69451348 energy(sigma->0) = -1526.65378828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.1203295E+02 (-0.1197681E+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 = -6723.47513716 -Hartree energ DENC = -20335.12490642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2458.33845947 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = 0.06351456 eigenvalues EBANDS = -8003.00794575 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1538.66637495 eV energy without entropy = -1538.72988952 energy(sigma->0) = -1538.68754647 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.3771741E+00 (-0.3765979E+00) number of electron 692.0000040 magnetization augmentation part 33.0502010 magnetization Broyden mixing: rms(total) = 0.62708E+01 rms(broyden)= 0.62637E+01 rms(prec ) = 0.72542E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 900.29908216 Ewald energy TEWEN = -6723.47513716 -Hartree energ DENC = -20335.12490642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2458.33845947 PAW double counting = 22761.45876686 -22881.43165815 entropy T*S EENTRO = 0.06355846 eigenvalues EBANDS = -8003.38516378 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1539.04354908 eV energy without entropy = -1539.10710755 energy(sigma->0) = -1539.06473524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) : 0.9071536E+02 (-0.1735204E+02) number of electron 692.0000045 magnetization augmentation part 29.8517806 magnetization Broyden mixing: rms(total) = 0.34137E+01 rms(broyden)= 0.34121E+01 rms(prec ) = 0.37878E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3845 1.3845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 900.29908216 Ewald energy TEWEN = -6723.47513716 -Hartree energ DENC = -21284.04095557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2515.44193975 PAW double counting = 36240.64628311 -36375.04804895 entropy T*S EENTRO = 0.05693182 eigenvalues EBANDS = -7006.42173360 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1448.32818895 eV energy without entropy = -1448.38512077 energy(sigma->0) = -1448.34716622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.1799021E+02 (-0.4841998E+01) number of electron 692.0000041 magnetization augmentation part 29.9684052 magnetization Broyden mixing: rms(total) = 0.15949E+01 rms(broyden)= 0.15945E+01 rms(prec ) = 0.17140E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5408 0.9731 2.1086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 900.29908216 Ewald energy TEWEN = -6723.47513716 -Hartree energ DENC = -21817.48004574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2545.78690607 PAW double counting = 50557.98106323 -50695.89740647 entropy T*S EENTRO = 0.05413152 eigenvalues EBANDS = -6481.82002166 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1430.33797857 eV energy without entropy = -1430.39211009 energy(sigma->0) = -1430.35602241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) : 0.1797964E+01 (-0.1058332E+01) number of electron 692.0000039 magnetization augmentation part 29.6148412 magnetization Broyden mixing: rms(total) = 0.58331E+00 rms(broyden)= 0.58302E+00 rms(prec ) = 0.62953E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5593 2.3701 0.9591 1.3486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 900.29908216 Ewald energy TEWEN = -6723.47513716 -Hartree energ DENC = -22094.92256881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2563.70024176 PAW double counting = 61495.66587484 -61635.84636459 entropy T*S EENTRO = 0.05177519 eigenvalues EBANDS = -6218.22636717 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.54001428 eV energy without entropy = -1428.59178947 energy(sigma->0) = -1428.55727268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) : 0.5106416E-01 (-0.1306773E+00) number of electron 692.0000039 magnetization augmentation part 29.4054784 magnetization Broyden mixing: rms(total) = 0.19767E+00 rms(broyden)= 0.19738E+00 rms(prec ) = 0.23303E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4796 2.3652 0.9294 0.9294 1.6945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 900.29908216 Ewald energy TEWEN = -6723.47513716 -Hartree energ DENC = -22138.54324923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2567.13153713 PAW double counting = 65277.45381911 -65417.02662553 entropy T*S EENTRO = 0.05638114 eigenvalues EBANDS = -6178.59820723 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.48895012 eV energy without entropy = -1428.54533126 energy(sigma->0) = -1428.50774383 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) : 0.3013568E-02 (-0.3411814E-01) number of electron 692.0000039 magnetization augmentation part 29.5011462 magnetization Broyden mixing: rms(total) = 0.69679E-01 rms(broyden)= 0.69544E-01 rms(prec ) = 0.97132E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3894 2.3109 1.7496 0.9337 0.9764 0.9764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 900.29908216 Ewald energy TEWEN = -6723.47513716 -Hartree energ DENC = -22134.26725495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2566.71613486 PAW double counting = 65812.95287236 -65951.90459332 entropy T*S EENTRO = 0.05240253 eigenvalues EBANDS = -6183.07289252 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.48593655 eV energy without entropy = -1428.53833908 energy(sigma->0) = -1428.50340406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.6752444E-02 (-0.7974543E-02) number of electron 692.0000039 magnetization augmentation part 29.5232462 magnetization Broyden mixing: rms(total) = 0.39790E-01 rms(broyden)= 0.39712E-01 rms(prec ) = 0.62839E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3237 2.2655 1.8362 1.2053 0.9065 0.9065 0.8220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 900.29908216 Ewald energy TEWEN = -6723.47513716 -Hartree energ DENC = -22138.08145846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2566.77949771 PAW double counting = 65811.28583344 -65950.16172355 entropy T*S EENTRO = 0.05412829 eigenvalues EBANDS = -6179.40636091 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.49268899 eV energy without entropy = -1428.54681729 energy(sigma->0) = -1428.51073176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.9241400E-03 (-0.1093065E-02) number of electron 692.0000039 magnetization augmentation part 29.5122774 magnetization Broyden mixing: rms(total) = 0.23049E-01 rms(broyden)= 0.23025E-01 rms(prec ) = 0.40214E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3817 2.2935 2.2935 1.2523 1.2523 0.9574 0.9574 0.6658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 900.29908216 Ewald energy TEWEN = -6723.47513716 -Hartree energ DENC = -22144.11821482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2567.02668746 PAW double counting = 65791.20731586 -65930.07105903 entropy T*S EENTRO = 0.05247416 eigenvalues EBANDS = -6173.62821124 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.49361313 eV energy without entropy = -1428.54608729 energy(sigma->0) = -1428.51110452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) : 0.9536713E-03 (-0.6146374E-03) number of electron 692.0000039 magnetization augmentation part 29.5091405 magnetization Broyden mixing: rms(total) = 0.11070E-01 rms(broyden)= 0.11057E-01 rms(prec ) = 0.20559E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4216 2.5365 2.5365 1.5364 0.9758 0.9758 1.0822 1.0822 0.6473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 900.29908216 Ewald energy TEWEN = -6723.47513716 -Hartree energ DENC = -22151.23043623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2567.28279635 PAW double counting = 65781.46011024 -65920.27328410 entropy T*S EENTRO = 0.05254821 eigenvalues EBANDS = -6166.82178841 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.49265946 eV energy without entropy = -1428.54520767 energy(sigma->0) = -1428.51017553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) : 0.1644305E-02 (-0.3250921E-03) number of electron 692.0000039 magnetization augmentation part 29.5081322 magnetization Broyden mixing: rms(total) = 0.67669E-02 rms(broyden)= 0.67575E-02 rms(prec ) = 0.10700E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4529 2.9576 2.5458 1.6214 1.1831 1.1831 0.9856 0.9856 0.9668 0.6469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 900.29908216 Ewald energy TEWEN = -6723.47513716 -Hartree energ DENC = -22155.34714040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2567.42699423 PAW double counting = 65753.01006342 -65891.81891587 entropy T*S EENTRO = 0.05207927 eigenvalues EBANDS = -6162.85149029 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.49101516 eV energy without entropy = -1428.54309443 energy(sigma->0) = -1428.50837491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) : 0.5140962E-03 (-0.1400827E-03) number of electron 692.0000039 magnetization augmentation part 29.5084312 magnetization Broyden mixing: rms(total) = 0.41769E-02 rms(broyden)= 0.41696E-02 rms(prec ) = 0.63366E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4655 3.4128 2.4251 1.7814 1.3559 1.0236 1.0236 1.0589 0.9622 0.9622 0.6492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 900.29908216 Ewald energy TEWEN = -6723.47513716 -Hartree energ DENC = -22156.33258991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2567.45012797 PAW double counting = 65729.48700420 -65868.29802326 entropy T*S EENTRO = 0.05176761 eigenvalues EBANDS = -6161.88618216 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.49050106 eV energy without entropy = -1428.54226867 energy(sigma->0) = -1428.50775693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) : 0.1716395E-03 (-0.2119499E-04) number of electron 692.0000039 magnetization augmentation part 29.5075349 magnetization Broyden mixing: rms(total) = 0.24618E-02 rms(broyden)= 0.24595E-02 rms(prec ) = 0.39937E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4965 3.7453 2.3458 2.1440 1.4514 1.0952 1.0952 1.0147 1.0147 0.9524 0.9524 0.6501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 900.29908216 Ewald energy TEWEN = -6723.47513716 -Hartree energ DENC = -22156.89169951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2567.46725779 PAW double counting = 65728.53919236 -65867.35156042 entropy T*S EENTRO = 0.05164652 eigenvalues EBANDS = -6161.34256064 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.49032942 eV energy without entropy = -1428.54197594 energy(sigma->0) = -1428.50754493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) : 0.7533884E-04 (-0.3419718E-05) number of electron 692.0000039 magnetization augmentation part 29.5074346 magnetization Broyden mixing: rms(total) = 0.12052E-02 rms(broyden)= 0.12037E-02 rms(prec ) = 0.23166E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5520 4.1043 2.4955 2.4955 1.5097 1.5097 0.9778 0.9778 0.6508 0.9475 0.9475 1.0037 1.0037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 900.29908216 Ewald energy TEWEN = -6723.47513716 -Hartree energ DENC = -22156.92667145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2567.45993340 PAW double counting = 65727.05304098 -65865.86626160 entropy T*S EENTRO = 0.05137563 eigenvalues EBANDS = -6161.29906553 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.49025408 eV energy without entropy = -1428.54162971 energy(sigma->0) = -1428.50737929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) : 0.2973156E-04 (-0.2531911E-05) number of electron 692.0000039 magnetization augmentation part 29.5075019 magnetization Broyden mixing: rms(total) = 0.71447E-03 rms(broyden)= 0.71319E-03 rms(prec ) = 0.14110E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5903 4.5488 2.7908 2.4481 1.7274 1.4636 1.1166 1.1166 0.9712 0.9712 0.6512 0.9605 0.9605 0.9474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 900.29908216 Ewald energy TEWEN = -6723.47513716 -Hartree energ DENC = -22156.85388413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2567.44993692 PAW double counting = 65727.68266936 -65866.49561074 entropy T*S EENTRO = 0.05114059 eigenvalues EBANDS = -6161.36187084 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.49022435 eV energy without entropy = -1428.54136494 energy(sigma->0) = -1428.50727122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) : 0.1075696E-04 (-0.3300918E-05) number of electron 692.0000039 magnetization augmentation part 29.5077741 magnetization Broyden mixing: rms(total) = 0.56306E-03 rms(broyden)= 0.56177E-03 rms(prec ) = 0.10017E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5683 4.6519 2.9301 2.4705 1.7907 1.4050 1.1200 1.1200 0.6510 0.9933 0.9933 0.9866 0.9866 0.9285 0.9285 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 900.29908216 Ewald energy TEWEN = -6723.47513716 -Hartree energ DENC = -22156.74550052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2567.44215680 PAW double counting = 65728.60674530 -65867.41911922 entropy T*S EENTRO = 0.05090705 eigenvalues EBANDS = -6161.46279749 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.49021360 eV energy without entropy = -1428.54112064 energy(sigma->0) = -1428.50718261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.4444417E-05 (-0.1208208E-05) number of electron 692.0000039 magnetization augmentation part 29.5077741 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 900.29908216 Ewald energy TEWEN = -6723.47513716 -Hartree energ DENC = -22156.75384143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2567.44269672 PAW double counting = 65730.16544654 -65868.97806055 entropy T*S EENTRO = 0.05077483 eigenvalues EBANDS = -6161.45461975 atomic energy EATOM = 30284.21344948 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1428.49020915 eV energy without entropy = -1428.54098398 energy(sigma->0) = -1428.50713409 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test 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-------------------------------------------------------------------------------------- Alpha Z 900.29908 900.29908 900.29908 Ewald -3815.78803 78.28946 -2986.24263 -216.31772 2245.46948 1109.40872 Hartree 5994.85450 9650.51058 6511.34319 -333.12944 1146.14807 203.91874 E(xc) -2772.63519 -2774.51655 -2772.27896 1.06382 5.77530 4.86512 Local -10814.32273-18455.81536-12217.56287 574.12087 -3321.21526 -1234.54980 n-local -1259.99156 -1258.75418 -1258.03384 -7.15657 0.13506 -5.03110 augment 137.03193 139.32012 140.79818 -0.39462 2.28692 0.25773 Kinetic 11610.22929 11704.64769 11664.38308 -25.07684 -81.37320 -75.63054 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.3227210 -16.0191474 -17.2947544 -6.8905094 -2.7736177 3.2388849 in kB -13.3205104 -10.4997367 -11.3358322 -4.5163786 -1.8179654 2.1229244 external PRESSURE = -11.7186931 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are 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-0.041203 0.053626 -0.025403 8.94611 3.32201 11.85771 0.045284 -0.047915 0.027995 10.30821 7.71955 0.77762 0.017030 0.008334 0.007932 12.05618 9.46133 0.84810 -0.006280 -0.014928 0.007879 10.17285 11.51083 11.04184 -0.012554 -0.004941 -0.018000 8.42885 9.76177 10.93820 -0.001037 0.013297 -0.023487 1.27630 11.84978 0.10271 0.027913 -0.008298 -0.018369 1.84158 12.54074 2.42270 0.002156 -0.003760 -0.010231 11.10909 13.09524 3.24960 -0.023261 0.009103 0.018605 10.54609 12.30409 0.97741 0.013167 0.004365 0.011660 1.48035 1.83961 7.60855 -0.065038 -0.051899 -0.002878 10.95468 12.24979 7.70730 0.077488 0.060859 0.002190 9.81120 1.13969 11.93892 0.028674 0.008137 0.023137 9.16803 1.91469 0.71200 -0.000746 0.000840 0.005752 13.29276 2.71536 1.64339 -0.021669 -0.009968 -0.016027 0.49112 1.85827 12.88591 0.015427 -0.007276 -0.013487 8.98158 4.09003 1.18318 0.002679 -0.001204 -0.000377 7.06934 5.26336 2.22872 -0.046151 0.033299 -0.020284 8.50889 4.16086 6.12659 -0.007069 0.003582 0.000103 10.40511 2.92802 5.07192 0.050319 -0.029527 0.018106 7.28897 9.12115 7.22053 -0.068930 -0.053948 -0.005073 3.16348 6.16147 7.16738 0.062452 0.055450 0.007895 1.14959 10.14586 9.28799 0.047618 0.048094 0.031454 13.46155 12.16913 9.93700 -0.011473 0.030972 0.008457 3.59245 0.33698 11.54012 -0.039286 -0.036438 -0.031853 4.78990 11.69340 11.03311 0.018919 -0.036217 -0.005671 13.23767 3.39981 11.21657 0.001184 0.011477 0.011728 11.51899 3.45572 9.42175 0.029158 0.010098 -0.016835 1.19145 5.01344 6.92319 -0.024167 -0.013305 0.015395 2.92358 4.41209 8.57956 -0.036107 -0.016429 0.012719 11.84611 7.31800 3.71888 0.008975 -0.018278 -0.020683 9.75818 8.44987 8.21666 -0.014300 0.016383 0.019689 7.82839 10.66430 2.44746 0.006351 -0.004459 0.015480 6.40268 12.55494 1.72804 0.006870 0.017739 0.016010 7.85827 1.45083 5.00456 -0.012237 0.024255 -0.009726 9.32728 13.02435 5.73100 0.003638 -0.021635 -0.005290 4.01153 2.71376 3.03765 -0.012061 0.013308 0.014169 2.84073 3.45609 0.96009 -0.072115 0.054633 0.007094 5.88581 1.55589 12.04995 0.014731 -0.009232 -0.007451 7.07360 0.88156 0.62324 0.070996 -0.041720 -0.004178 11.29341 6.66098 10.34206 0.022537 0.018163 0.006759 3.76787 2.88613 12.19886 -0.031110 0.009965 -0.017517 ----------------------------------------------------------------------------------- total drift: -0.034609 -0.046001 0.040102 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4902091506 eV energy without entropy= -1428.5409839764 energy(sigma->0) = -1428.50713409 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 1) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) : 0.1110745E+00 (-0.1157892E+01) number of electron 692.0000040 magnetization augmentation part 29.5232943 magnetization free energy = -0.142837913912E+04 energy without entropy= -0.142842630765E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 2) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) :-0.3028930E-01 (-0.4240884E-01) number of electron 692.0000040 magnetization augmentation part 29.5247432 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9813 0.9813 free energy = -0.142840942842E+04 energy without entropy= -0.142845623622E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 3) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) : 0.5283353E-02 (-0.1693101E-02) number of electron 692.0000040 magnetization augmentation part 29.5241659 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3695 1.1416 1.5974 free energy = -0.142840414506E+04 energy without entropy= -0.142845130215E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 4) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) : 0.1268553E-02 (-0.7180741E-03) number of electron 692.0000040 magnetization augmentation part 29.5245574 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3363 2.1103 0.9494 0.9494 free energy = -0.142840287651E+04 energy without entropy= -0.142844925424E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 5) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) : 0.3361051E-04 (-0.1346044E-03) number of electron 692.0000040 magnetization augmentation part 29.5241721 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3339 2.3834 1.1093 1.1093 0.7335 free energy = -0.142840284290E+04 energy without entropy= -0.142844952678E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 6) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) : 0.1216227E-04 (-0.3086048E-04) number of electron 692.0000040 magnetization augmentation part 29.5234721 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2581 2.2856 1.2459 1.2459 0.7566 0.7566 free energy = -0.142840283074E+04 energy without entropy= -0.142844915344E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 7) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) : 0.2226018E-04 (-0.6468714E-05) number of electron 692.0000040 magnetization augmentation part 29.5236964 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3025 2.4680 1.4346 1.4346 0.9089 0.9089 0.6598 free energy = -0.142840280848E+04 energy without entropy= -0.142844905242E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 8) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) : 0.1049922E-04 (-0.2153547E-05) number of electron 692.0000040 magnetization augmentation part 29.5237574 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2928 2.4599 1.5534 1.5534 0.9378 0.9378 0.9336 0.6737 free energy = -0.142840279798E+04 energy without entropy= -0.142844885276E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 9) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) : 0.5110560E-05 (-0.9275601E-06) number of electron 692.0000040 magnetization augmentation part 29.5237574 magnetization free energy = -0.142840279287E+04 energy without entropy= -0.142844870990E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1441 2 -55.2116 3 -55.2321 4 -57.1376 5 -55.0759 6 -55.2800 7 -55.2945 8 -55.1775 9 -57.2165 10 -57.2584 11 -55.3688 12 -54.4458 13 -54.3326 14 -55.8750 15 -54.3871 16 -54.4978 17 -55.6792 18 -54.2424 19 -54.3511 20 -55.4049 21 -54.4011 22 -54.2349 23 -57.4179 24 -55.5512 25 -55.5452 26 -57.4652 27 -55.4372 28 -55.5563 29 -55.5215 30 -55.3588 31 -57.3996 32 -57.4357 33 -55.3158 34 -54.1120 35 -54.0550 36 -55.4263 37 -53.8654 38 -54.1309 39 -55.5604 40 -54.1253 41 -54.2873 42 -55.2229 43 -54.2414 44 -54.1083 45 -57.2872 46 -55.2917 47 -55.3709 48 -57.2867 49 -55.2486 50 -55.4432 51 -55.2123 52 -55.1678 53 -56.9265 54 -57.4510 55 -55.3446 56 -54.1848 57 -54.2700 58 -55.6729 59 -54.1536 60 -54.2469 61 -55.9505 62 -54.3609 63 -54.5304 64 -55.3669 65 -54.6427 66 -54.4884 67 -57.1951 68 -55.3420 69 -55.3458 70 -57.2564 71 -55.1966 72 -55.2874 73 -55.3337 74 -55.2769 75 -57.2990 76 -57.1533 77 -55.2877 78 -54.1591 79 -54.2113 80 -55.7244 81 -54.1260 82 -54.1728 83 -56.4328 84 -55.0027 85 -55.0059 86 -56.0211 87 -55.1639 88 -54.6021 89 -57.8634 90 -55.5918 91 -55.5995 92 -57.6841 93 -55.4073 94 -55.4353 95 -55.4150 96 -55.3957 97 -57.3308 98 -57.2884 99 -55.4382 100 -54.5377 101 -54.4245 102 -55.8384 103 -54.3032 104 -54.5123 105 -55.4256 106 -53.7537 107 -53.8145 108 -53.6178 109 -53.9509 110 -54.0128 111 -70.2402 112 -70.5972 113 -70.9452 114 -70.9119 115 -70.6125 116 -70.5154 117 -70.5151 118 -70.6208 119 -71.1741 120 -70.8033 121 -77.2643 122 -75.8830 123 -75.7611 124 -75.9006 125 -76.0258 126 -76.8645 127 -76.0359 128 -76.1523 129 -76.1042 130 -76.0723 131 -77.2709 132 -76.1256 133 -75.9870 134 -75.5563 135 -75.7383 136 -77.1514 137 -75.8957 138 -76.0480 139 -76.0322 140 -75.9257 141 -77.0956 142 -76.7043 143 -76.3688 144 -76.0247 145 -75.9813 146 -37.9306 147 -38.0686 148 -37.6135 149 -37.6638 150 -37.7477 151 -37.7897 152 -37.4161 153 -37.5014 154 -37.6839 155 -37.6423 156 -38.3684 157 -38.1795 158 -37.2398 159 -37.3641 160 -36.9134 161 -37.2336 162 -37.3004 163 -37.4125 164 -37.5386 165 -37.4263 166 -38.2789 167 -38.1151 168 -37.2487 169 -37.6918 170 -37.4041 171 -37.3956 172 -37.6264 173 -37.6908 174 -38.0430 175 -37.8383 176 -38.1793 177 -38.2710 178 -37.3080 179 -37.6671 180 -37.4014 181 -37.1892 182 -37.8436 183 -38.1030 184 -38.1795 185 -37.7476 186 -38.3328 187 -38.3722 188 -37.7189 189 -37.7640 190 -37.6021 191 -37.8278 192 -36.8775 193 -36.9886 194 -37.3371 195 -37.5296 196 -39.8375 197 -36.7974 E-fermi : -0.3612 XC(G=0): -7.3699 alpha+bet : -6.2189 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9772 2.00000 2 -22.6522 2.00000 3 -22.6434 2.00000 4 -22.6015 2.00000 5 -22.5746 2.00000 6 -22.5469 2.00000 7 -22.5410 2.00000 8 -22.4939 2.00000 9 -22.4764 2.00000 10 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---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 900.29908 900.29908 900.29908 Ewald -3808.08792 84.44209 -2985.76706 -147.05098 2256.58800 1114.40378 Hartree 5998.31427 9651.38625 6520.29821 -326.86333 1151.01005 201.38473 E(xc) -2772.90808 -2774.78017 -2772.58102 1.23924 5.78875 4.89488 Local -10823.70954-18460.88290-12228.77543 514.88622 -3335.43377 -1235.24157 n-local -1260.61106 -1259.37380 -1258.06092 -8.30683 0.10804 -4.86401 augment 137.05538 139.35041 140.85072 -0.55256 2.24078 0.25155 Kinetic 11612.03732 11705.99390 11665.88058 -27.96674 -81.92877 -77.32310 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -17.6105411 -13.5651286 -17.8558475 5.3850235 -1.6269099 3.5062674 in kB -11.5428144 -8.8912521 -11.7036002 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4.01095 2.71440 3.03834 -0.032023 0.026428 0.035211 2.83726 3.45872 0.96043 0.038923 -0.015825 -0.007190 5.88652 1.55545 12.04959 0.042943 -0.028780 -0.054334 7.07703 0.87955 0.62304 -0.027299 0.017961 0.006270 11.29450 6.66185 10.34238 0.003591 0.033406 -0.015325 3.76637 2.88661 12.19802 -0.035366 0.012990 -0.005349 ----------------------------------------------------------------------------------- total drift: -0.045774 -0.040954 0.053244 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4027928668 eV energy without entropy= -1428.4487098950 energy(sigma->0) = -1428.41809854 d Force =-0.8782343E-01[-0.237E+00, 0.614E-01] d Energy =-0.8741628E-01-0.407E-03 d Force =-0.1432912E+02[-0.151E+02,-0.135E+02] d Ewald =-0.1432828E+02-0.842E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: 0.087416 1 .order 0.087823 -0.061394 0.237041 (g-gl).g = 0.614E-01 g.g = 0.614E-01 gl.gl = 0.000E+00 g(Force) = 0.614E-01 g(Stress)= 0.000E+00 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.20706 (harmonic = 0.20572) maximal distance =0.00181946 next E = -1428.496569 (d E = -0.00636) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.7840019E-01 (-0.7275207E+00) number of electron 692.0000039 magnetization augmentation part 29.5118243 magnetization free energy = -0.142848119817E+04 energy without entropy= -0.142852959764E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 2) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) :-0.1953173E-01 (-0.2701510E-01) number of electron 692.0000039 magnetization augmentation part 29.5114764 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9743 0.9743 free energy = -0.142850072990E+04 energy without entropy= -0.142854910976E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 3) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) : 0.3337777E-02 (-0.1055192E-02) number of electron 692.0000039 magnetization augmentation part 29.5105680 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3783 1.1536 1.6029 free energy = -0.142849739213E+04 energy without entropy= -0.142854561037E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 4) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) : 0.8256692E-03 (-0.4407582E-03) number of electron 692.0000039 magnetization augmentation part 29.5098961 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3960 2.2079 0.9900 0.9900 free energy = -0.142849656646E+04 energy without entropy= -0.142854501640E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 5) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) :-0.6066941E-05 (-0.8522722E-04) number of electron 692.0000039 magnetization augmentation part 29.5104852 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3568 2.3616 1.1240 1.1240 0.8178 free energy = -0.142849657252E+04 energy without entropy= -0.142854488873E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 6) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) : 0.5936614E-05 (-0.1358017E-04) number of electron 692.0000039 magnetization augmentation part 29.5107697 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3156 2.3496 1.2717 1.2717 0.8425 0.8425 free energy = -0.142849656659E+04 energy without entropy= -0.142854502881E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 7) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.8869858E-05 (-0.2205241E-05) number of electron 692.0000039 magnetization augmentation part 29.5107697 magnetization free energy = -0.142849655772E+04 energy without entropy= -0.142854501814E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1307 2 -55.2149 3 -55.2358 4 -57.1516 5 -55.0773 6 -55.2824 7 -55.2985 8 -55.1814 9 -57.2220 10 -57.2453 11 -55.3499 12 -54.4317 13 -54.3162 14 -55.8644 15 -54.3686 16 -54.4839 17 -55.6721 18 -54.2504 19 -54.3518 20 -55.4017 21 -54.4045 22 -54.2428 23 -57.4122 24 -55.5223 25 -55.5175 26 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-0.105 -0.004 -0.071 -4.352 2.229 0.285 0.053 0.243 0.067 0.003 0.046 -0.451 0.285 1.884 -0.202 0.247 0.204 -0.039 0.035 -0.033 0.053 -0.202 1.398 0.206 -0.039 0.119 0.027 -0.320 0.243 0.247 0.206 1.527 0.035 0.027 0.131 -0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006 -0.004 0.003 -0.039 0.119 0.027 -0.007 0.011 0.003 -0.071 0.046 0.035 0.027 0.131 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 900.29908 900.29908 900.29908 Ewald -3814.25012 79.51426 -2986.16906 -201.98825 2247.77272 1110.44265 Hartree 5995.52454 9650.67550 6513.22941 -331.77886 1147.18052 203.35248 E(xc) -2772.68787 -2774.56631 -2772.33873 1.10036 5.77806 4.87129 Local -10816.19863-18456.87019-12219.85406 561.75098 -3324.21223 -1234.63279 n-local -1260.11873 -1258.89574 -1258.03100 -7.39768 0.12777 -4.99522 augment 137.03871 139.33037 140.80790 -0.42560 2.27754 0.25668 Kinetic 11610.57513 11704.93141 11664.64378 -25.67398 -81.48943 -75.99662 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.8178880 -15.5816306 -17.4126752 -4.4130253 -2.5650480 3.2984687 in kB -12.9896180 -10.2129667 -11.4131233 -2.8925137 -1.6812586 2.1619786 external PRESSURE = -11.5385693 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 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0.883E+01 0.491E+01 0.604E+02 -.735E-12 0.252E-12 -.782E-13 -.886E+01 -.496E+01 -.604E+02 -.125E-01 0.954E-02 0.316E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.61595 6.02251 11.86763 0.049834 0.075343 0.002585 0.31335 6.68989 12.46492 0.023198 -0.009430 0.031182 0.40456 7.96481 11.88728 -0.032303 -0.026581 -0.000640 12.79483 8.11163 10.85681 -0.019763 0.017001 -0.021005 1.32883 8.90917 12.32404 -0.023620 -0.018592 -0.015290 2.14074 8.49484 13.37317 -0.018076 -0.005421 -0.024185 2.06321 7.21042 0.46096 0.020479 0.023917 0.026074 1.15424 6.25728 0.01393 0.020757 0.009514 0.020531 2.91561 7.18006 1.67672 0.003734 -0.021656 0.029578 3.03835 9.32617 0.74370 -0.024725 -0.067863 -0.013927 3.68297 9.07593 3.11012 -0.012391 -0.017233 -0.013273 4.61772 10.10172 3.25121 -0.006322 0.000475 0.007333 4.70441 10.81464 4.44943 -0.034734 -0.037116 -0.013717 3.84894 10.47704 5.49760 0.007772 0.015811 0.005511 2.91903 9.43595 5.36454 0.006212 0.012498 -0.005300 2.83503 8.73463 4.17454 0.033923 0.042379 0.014659 4.49665 12.28027 7.01614 -0.005052 0.020879 0.010842 5.88451 12.38738 7.04764 0.026931 -0.040185 -0.017511 6.43571 0.04602 7.61934 -0.006851 -0.005518 0.005344 5.62733 1.05347 8.14669 0.007061 -0.025528 -0.000800 4.23491 0.95368 8.07059 -0.024716 0.044267 0.028433 3.69096 13.30284 7.50279 0.011687 -0.002320 0.002827 7.18645 2.08078 9.84167 0.067496 -0.108851 0.043724 7.30836 3.44915 10.41463 -0.009964 -0.015841 -0.018432 6.34827 4.26112 9.80541 0.003288 0.012174 0.000856 5.66173 3.46316 8.76583 -0.056649 0.055492 -0.031948 6.14686 5.59074 10.16027 -0.023124 0.040760 -0.011337 7.02133 6.07566 11.12495 0.021756 0.020488 0.009453 8.00139 5.27156 11.70936 0.005855 -0.003682 0.002952 8.16816 3.92778 11.39730 0.026994 -0.031320 0.013120 8.85582 6.12732 12.56238 0.067797 -0.037311 0.035813 7.21833 7.46753 11.61066 -0.067780 0.125174 -0.038870 9.28276 8.58625 12.55463 0.023586 0.017225 -0.008660 10.28830 8.52998 0.05641 -0.003805 -0.011293 -0.004594 11.27978 9.50353 0.08508 0.007975 0.003965 0.001019 11.25214 10.55917 12.64730 -0.016406 -0.022835 0.007379 10.21449 10.66066 11.72033 0.008510 0.004419 -0.000987 9.23289 9.67465 11.66804 -0.005693 -0.004615 -0.015916 12.61102 12.00418 0.42428 -0.011770 -0.008061 0.002608 0.47965 12.10648 0.79958 0.002489 -0.013892 -0.023239 0.79963 12.50457 2.10338 -0.009632 -0.002107 -0.000903 13.23986 12.83439 2.99631 0.002683 -0.001879 -0.002183 11.90599 12.80558 2.56646 -0.010193 0.008133 0.019703 11.58563 12.37710 1.29488 0.008833 0.003374 -0.000842 12.58798 12.34885 5.29012 0.077963 0.108307 0.015650 12.64389 13.06452 6.57092 0.007233 0.006003 0.007551 0.19379 0.48258 6.50554 -0.003711 -0.003097 -0.001772 0.67674 0.53779 5.07978 -0.098586 -0.091439 0.043927 0.61526 1.17486 7.63929 -0.034911 -0.035977 -0.011844 13.31758 0.99958 8.78908 -0.005472 -0.012595 -0.021725 12.15385 0.23297 8.76493 -0.001654 -0.000553 -0.006358 11.81924 12.92005 7.67620 0.042274 0.035750 -0.000603 11.45894 0.33585 10.06067 0.078548 0.052268 -0.010553 0.05063 1.49339 10.20310 -0.049080 -0.000651 -0.012729 11.92851 1.50404 12.21798 -0.006901 -0.006312 -0.003779 10.57852 1.51340 12.61598 0.014302 0.006425 0.017808 10.21569 1.95661 0.41578 -0.007178 0.001468 0.007095 11.18832 2.42312 1.30243 0.008444 -0.006100 -0.008161 12.53340 2.39470 0.92740 -0.015474 -0.009558 -0.014810 12.90415 1.92628 13.14118 0.002164 -0.004615 -0.010030 9.79695 3.40917 3.06409 0.018972 -0.015165 -0.019125 8.85054 4.05139 2.26061 -0.005832 0.001030 0.007631 7.78467 4.73020 2.85359 -0.023982 0.013462 -0.018702 7.65553 4.77170 4.23916 -0.020486 0.006512 0.009663 8.59818 4.11318 5.03943 -0.001967 -0.005009 -0.007620 9.65792 3.43054 4.45903 0.017147 -0.015994 0.016877 5.42270 5.39088 5.40565 0.090516 0.119520 0.024625 5.15215 6.53234 6.35418 -0.006920 0.010691 0.013158 6.26253 7.38772 6.34461 -0.005594 0.000624 -0.002745 7.20513 6.90225 5.31463 -0.105324 -0.060456 0.012841 6.41371 8.46793 7.21204 -0.036713 -0.033751 -0.009478 5.34425 8.67248 8.07222 0.019793 -0.018123 -0.008733 4.18965 7.88561 8.03290 0.007833 0.006762 -0.006480 4.05944 6.78188 7.18548 0.038411 0.032742 0.002533 3.18779 8.50768 8.94294 0.086649 0.050650 0.005800 5.15075 9.77232 9.04807 -0.085822 -0.117929 -0.034765 3.09017 10.79812 10.01763 0.002755 -0.036221 -0.001173 1.72656 10.94755 9.74538 0.003652 0.044610 0.024292 1.05985 12.11729 10.09776 -0.012390 -0.003203 0.001017 1.76574 13.19671 10.63714 -0.011788 0.021084 0.019627 3.09541 13.00493 11.02480 -0.011774 -0.042557 -0.010851 3.75038 11.80759 10.74062 0.003229 -0.008276 0.003657 1.50100 3.64977 10.05645 0.002803 -0.028772 -0.010192 0.10017 3.06800 10.20730 0.005113 -0.007482 -0.005596 12.57641 3.62605 9.21847 0.004953 0.008139 0.011068 12.97728 4.33965 8.14095 0.023717 -0.019780 -0.017018 0.91545 4.53467 7.86373 0.011943 -0.019707 0.021528 1.87083 4.19316 8.75810 -0.015483 -0.007259 -0.004025 11.09190 5.89940 7.92930 -0.011906 -0.003548 -0.016557 10.88825 7.02422 7.01355 -0.021861 0.022311 0.010461 11.53292 6.74047 5.80152 -0.001914 -0.013674 0.009861 12.31744 5.49863 5.99007 0.056648 -0.062173 -0.042337 11.41162 7.56511 4.68684 0.018712 -0.018535 -0.005903 10.65553 8.71061 4.90199 0.017579 -0.027120 -0.003877 10.13377 9.04128 6.15371 0.002789 0.012536 -0.004953 10.20840 8.20655 7.25525 -0.015900 0.014895 0.007614 9.36079 10.28770 6.02855 -0.036400 0.041278 0.035952 10.12513 9.69244 3.92304 0.000916 -0.001384 -0.008114 8.64560 11.71761 4.14598 0.003313 0.000200 0.005732 7.85162 11.60219 3.00125 -0.003640 0.005190 0.003183 7.05806 12.67199 2.58992 0.009390 -0.000483 0.013547 7.03120 0.38671 3.33852 -0.008887 0.026861 -0.004404 7.87029 0.51566 4.44995 0.009242 -0.006574 0.001838 8.69667 12.92710 4.84985 -0.009080 0.003429 -0.007070 5.58749 1.74327 1.94375 -0.012238 0.007807 0.002318 4.39926 2.46854 2.04894 -0.009351 0.004107 -0.002542 3.75970 2.87776 0.88322 -0.044453 0.027830 0.002612 4.28433 2.56116 13.09842 -0.002716 -0.001176 -0.007374 5.46846 1.83135 13.01761 -0.002655 -0.001636 -0.005720 6.13851 1.42990 0.70038 0.038589 -0.025547 -0.002692 12.07879 6.91543 10.95095 0.018238 0.026271 -0.003088 3.41904 8.49895 1.83568 -0.000335 -0.015125 0.012339 6.19161 2.16422 8.83303 -0.011863 0.003445 0.016773 8.42118 7.46381 12.36140 0.005212 0.002299 -0.031250 13.42132 13.04887 4.39485 -0.006677 -0.010332 -0.012975 12.28507 1.08406 10.90300 -0.012539 0.013800 -0.008066 6.73372 5.64884 4.89639 -0.015143 0.013931 -0.033535 3.79236 9.67589 9.48129 -0.000196 -0.003710 0.032340 12.05959 5.06656 7.33550 0.002143 -0.033005 -0.026628 9.33705 10.60119 4.66643 0.000256 0.008283 0.017882 3.81216 11.10572 6.71847 0.037054 0.023810 -0.005840 12.18851 4.90178 12.11298 0.019976 0.000827 0.019184 12.55309 9.01835 10.07251 -0.010416 -0.017742 -0.010436 3.11491 6.24795 2.44071 0.008931 0.023915 0.015021 3.34879 10.49857 0.60492 -0.014320 -0.006526 -0.020284 12.28336 11.50526 12.64034 -0.033874 -0.055429 -0.004246 7.76853 1.06527 10.18239 -0.002303 0.002005 0.011451 4.80549 3.83775 7.97572 0.000552 0.028023 0.010867 9.77508 5.76764 13.28070 -0.009115 -0.023194 -0.003332 6.50476 8.43753 11.40111 0.002628 0.002813 -0.009945 10.94338 2.79661 2.61540 0.035883 -0.027608 -0.008043 11.97685 11.31653 5.04985 0.004546 0.000905 -0.016638 1.50464 1.27508 4.57793 0.003987 -0.009314 -0.013460 10.38478 13.34022 10.31101 0.011458 0.007730 0.010284 2.26281 3.72539 11.02682 -0.008128 -0.007907 0.007117 1.23556 1.01537 10.84056 -0.032698 -0.002278 -0.012562 4.72309 4.44248 5.11880 0.004494 -0.011926 -0.014572 8.19923 7.46218 4.87408 0.006080 -0.021427 -0.007381 2.04948 8.10527 9.15330 0.006285 0.023071 0.020559 5.96415 10.61118 9.38792 -0.017290 0.001089 -0.004407 6.20427 1.45705 3.14691 -0.009229 0.041372 0.003953 10.53781 5.69202 9.00751 -0.010468 0.014067 0.014260 13.06966 4.93747 5.21248 -0.002574 -0.017049 0.016551 8.80577 10.90494 6.93440 -0.015799 0.023536 0.001321 10.26653 9.71146 2.71505 0.011616 -0.004867 0.001742 1.37438 9.91743 11.91761 -0.020385 -0.017191 -0.013282 1.05545 5.26997 0.46666 0.022219 0.016453 0.014760 5.25455 10.37506 2.41153 -0.026416 -0.024099 0.011050 5.41321 11.63753 4.54434 -0.039147 -0.050798 -0.000893 2.24000 9.21592 6.18977 0.023999 0.023986 -0.007023 2.09355 7.94216 4.05903 0.039259 0.047443 0.003048 6.52643 11.58203 6.70082 0.033915 -0.019720 -0.009096 7.51936 0.10666 7.70613 -0.000859 -0.032062 -0.008551 3.61243 1.73555 8.49685 -0.030868 0.025571 0.014969 2.61372 13.15599 7.49511 0.006630 0.036058 0.018554 5.38463 6.20713 9.68888 -0.020181 0.039411 -0.011658 8.94656 3.32153 11.85799 0.024214 -0.034532 0.014805 10.30838 7.71964 0.77770 0.019175 0.019452 -0.000657 12.05611 9.46118 0.84818 -0.018494 -0.016670 -0.001235 10.17272 11.51078 11.04166 -0.014448 -0.020118 -0.007618 8.42884 9.76190 10.93796 0.012439 0.014011 -0.012475 1.27658 11.84969 0.10253 0.015194 -0.004114 -0.008960 1.84160 12.54071 2.42260 0.007369 -0.003163 -0.010746 11.10886 13.09533 3.24978 -0.013141 0.005883 0.009886 10.54622 12.30413 0.97753 0.006253 0.004898 0.012075 1.47970 1.83909 7.60852 -0.044774 -0.035761 -0.003664 10.95546 12.25040 7.70732 0.052958 0.041793 0.002961 9.81148 1.13977 11.93916 0.015058 0.003125 0.014115 9.16802 1.91469 0.71206 0.001308 0.001702 0.007642 13.29254 2.71526 1.64323 -0.011957 -0.006212 -0.006691 0.49127 1.85820 12.88578 0.003713 -0.007684 -0.012054 8.98161 4.09002 1.18318 0.003679 -0.000431 -0.016653 7.06887 5.26370 2.22852 -0.038119 0.026931 -0.010088 8.50882 4.16089 6.12659 -0.008341 0.004149 0.016039 10.40561 2.92772 5.07210 0.041135 -0.023075 0.008014 7.28828 9.12061 7.22048 -0.041354 -0.035054 -0.006581 3.16411 6.16202 7.16746 0.034313 0.036555 0.008322 1.15006 10.14634 9.28831 0.025621 0.017958 0.014352 13.46143 12.16944 9.93709 -0.008688 0.036093 0.010571 3.59205 0.33662 11.53980 -0.023975 -0.010722 -0.015488 4.79008 11.69304 11.03305 0.011651 -0.039211 -0.009203 13.23768 3.39993 11.21669 0.004900 0.006709 0.003598 11.51928 3.45582 9.42158 0.022915 0.010072 -0.017039 1.19120 5.01331 6.92334 -0.023874 -0.007310 0.003467 2.92322 4.41193 8.57969 -0.011152 -0.010977 0.010033 11.84620 7.31781 3.71867 0.010990 -0.021436 -0.019756 9.75804 8.45003 8.21686 -0.016952 0.021151 0.020979 7.82846 10.66425 2.44762 0.008841 -0.016242 0.011270 6.40275 12.55511 1.72820 -0.003738 0.019369 0.002524 7.85815 1.45107 5.00446 -0.013649 0.028205 -0.009809 9.32732 13.02414 5.73095 0.011053 -0.023720 0.003535 4.01141 2.71389 3.03780 -0.016413 0.016110 0.018970 2.84001 3.45663 0.96016 -0.049188 0.039824 0.004127 5.88596 1.55580 12.04987 0.020841 -0.013316 -0.017371 7.07431 0.88115 0.62320 0.050917 -0.029393 -0.001935 11.29364 6.66116 10.34212 0.018509 0.021367 0.002148 3.76756 2.88623 12.19869 -0.032156 0.010758 -0.015271 ----------------------------------------------------------------------------------- total drift: -0.042542 -0.047773 0.036971 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.4965577170 eV energy without entropy= -1428.5450181406 energy(sigma->0) = -1428.51271119 d Force = 0.9391950E-01[-0.119E-03, 0.188E+00] d Energy = 0.9376485E-01 0.155E-03 d Force = 0.1149240E+02[ 0.110E+02, 0.120E+02] d Ewald = 0.1149197E+02 0.426E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.2422190E-02 (-0.1696265E+00) number of electron 692.0000043 magnetization augmentation part 29.5117924 magnetization free energy = -0.142849898878E+04 energy without entropy= -0.142854624128E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.3846457E-02 (-0.5127080E-02) number of electron 692.0000043 magnetization augmentation part 29.5108305 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7819 0.7819 free energy = -0.142850283523E+04 energy without entropy= -0.142855065378E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 3) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) : 0.6315787E-03 (-0.1790743E-03) number of electron 692.0000043 magnetization augmentation part 29.5118780 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2369 0.9413 1.5325 free energy = -0.142850220365E+04 energy without entropy= -0.142854994357E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 4) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) : 0.7609333E-04 (-0.1726196E-03) number of electron 692.0000043 magnetization augmentation part 29.5122845 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3048 2.1796 0.8674 0.8674 free energy = -0.142850212756E+04 energy without entropy= -0.142855003917E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 5) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) : 0.3394001E-05 (-0.2486321E-04) number of electron 692.0000043 magnetization augmentation part 29.5119199 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2362 2.3762 0.9125 0.9125 0.7435 free energy = -0.142850212417E+04 energy without entropy= -0.142854995318E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 6) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) : 0.5270558E-06 (-0.5114575E-05) number of electron 692.0000043 magnetization augmentation part 29.5119199 magnetization free energy = -0.142850212364E+04 energy without entropy= -0.142855003422E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1320 2 -55.2170 3 -55.2357 4 -57.1490 5 -55.0793 6 -55.2856 7 -55.2990 8 -55.1832 9 -57.2238 10 -57.2457 11 -55.3500 12 -54.4293 13 -54.3127 14 -55.8625 15 -54.3682 16 -54.4815 17 -55.6680 18 -54.2426 19 -54.3428 20 -55.3901 21 -54.3968 22 -54.2346 23 -57.4127 24 -55.5215 25 -55.5183 26 -57.4529 27 -55.4183 28 -55.5264 29 -55.4914 30 -55.3375 31 -57.3849 32 -57.4355 33 -55.3018 34 -54.1045 35 -54.0532 36 -55.4125 37 -53.8609 38 -54.1248 39 -55.5615 40 -54.1295 41 -54.2964 42 -55.2426 43 -54.2536 44 -54.1132 45 -57.2873 46 -55.3169 47 -55.3975 48 -57.2843 49 -55.2667 50 -55.4653 51 -55.2372 52 -55.1864 53 -56.9255 54 -57.4737 55 -55.3562 56 -54.1902 57 -54.2769 58 -55.6816 59 -54.1600 60 -54.2572 61 -55.9664 62 -54.3719 63 -54.5474 64 -55.3909 65 -54.6570 66 -54.4990 67 -57.2008 68 -55.3772 69 -55.3791 70 -57.2666 71 -55.2235 72 -55.3234 73 -55.3684 74 -55.3026 75 -57.3097 76 -57.1581 77 -55.2967 78 -54.1596 79 -54.2113 80 -55.7357 81 -54.1233 82 -54.1748 83 -56.4383 84 -55.0064 85 -55.0032 86 -56.0159 87 -55.1637 88 -54.6035 89 -57.8518 90 -55.5806 91 -55.5846 92 -57.6945 93 -55.3934 94 -55.4209 95 -55.4022 96 -55.3828 97 -57.3306 98 -57.2768 99 -55.4298 100 -54.5305 101 -54.4207 102 -55.8458 103 -54.3000 104 -54.5060 105 -55.4446 106 -53.7710 107 -53.8337 108 -53.6371 109 -53.9671 110 -54.0317 111 -70.2559 112 -70.5995 113 -70.8787 114 -70.8405 115 -70.6829 116 -70.5531 117 -70.5964 118 -70.6934 119 -71.1624 120 -70.7859 121 -77.2529 122 -75.8247 123 -75.7927 124 -75.9288 125 -75.9797 126 -76.8427 127 -76.0934 128 -76.1769 129 -76.1293 130 -76.1441 131 -77.2892 132 -76.0577 133 -75.9143 134 -75.5059 135 -75.7419 136 -77.1786 137 -75.8236 138 -75.9970 139 -75.9959 140 -75.8606 141 -77.1220 142 -76.6779 143 -76.4262 144 -76.0505 145 -75.9718 146 -37.9333 147 -38.0837 148 -37.6082 149 -37.6277 150 -37.7431 151 -37.7570 152 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-0.059088 0.060944 -0.036778 7.05786 12.67285 2.59023 0.038285 -0.048898 0.026187 7.03125 0.38761 3.33855 -0.036014 0.048007 -0.013363 7.86997 0.51611 4.44950 0.046425 -0.015692 0.045158 8.69688 12.92620 4.84979 -0.037564 0.093154 -0.001530 5.58765 1.74316 1.94385 -0.055920 0.044117 -0.036429 4.39803 2.46923 2.04892 0.021378 -0.013844 -0.006241 3.75787 2.87890 0.88324 -0.043116 0.026967 -0.001884 4.28342 2.56157 13.09830 0.032800 -0.023640 -0.019693 5.46915 1.83076 13.01715 -0.042375 0.021912 0.019077 6.14012 1.42880 0.70032 0.019912 -0.013088 -0.010246 12.07965 6.91709 10.95055 0.011439 -0.027629 0.024657 3.41877 8.49785 1.83601 0.001991 0.007616 -0.001413 6.19091 2.16401 8.83367 0.009695 0.010350 0.028531 8.42158 7.46423 12.35986 0.025240 0.022810 -0.008268 13.42094 13.04834 4.39443 0.016091 0.020751 0.004442 12.28422 1.08463 10.90240 0.042947 0.047444 0.009293 6.73269 5.64984 4.89487 -0.014781 -0.004586 -0.018692 3.79259 9.67521 9.48264 0.000793 -0.022316 0.009303 12.05984 5.06475 7.33389 -0.013692 -0.022802 0.023916 9.33696 10.60179 4.66744 0.005896 -0.002561 -0.012833 3.81432 11.10747 6.71857 -0.017642 -0.056065 -0.034069 12.19018 4.90341 12.11366 0.028446 0.035345 0.005531 12.55235 9.01788 10.07152 -0.007510 0.015959 -0.025071 3.11549 6.24869 2.44190 0.010914 -0.030808 0.046449 3.34766 10.49697 0.60395 -0.016942 -0.035477 -0.013487 12.28133 11.50209 12.64017 0.039072 0.027654 0.033786 7.76950 1.06347 10.18364 0.060078 -0.113423 0.044322 4.80460 3.83964 7.97547 -0.046301 0.046539 -0.032921 9.77565 5.76597 13.28137 0.055875 -0.029064 0.045120 6.50332 8.43981 11.40013 -0.052686 0.092584 -0.023535 10.94553 2.79503 2.61469 -0.031318 0.011408 0.040083 11.97831 11.31861 5.04945 0.048972 0.084318 0.016076 1.50309 1.27305 4.57827 -0.084568 -0.085642 0.046567 10.38697 13.34131 10.31118 0.023891 0.013319 0.002665 2.26225 3.72496 11.02701 -0.002027 -0.010623 0.004622 1.23371 1.01559 10.83997 -0.004771 -0.022460 -0.002007 4.72497 4.44402 5.11866 0.090739 0.121772 0.033785 8.19785 7.46006 4.87441 -0.068508 -0.051163 0.029316 2.05134 8.10700 9.15409 0.052720 0.033976 0.006650 5.96151 10.60943 9.38697 -0.070256 -0.075393 -0.039086 6.20344 1.45959 3.14690 0.039665 -0.020847 0.031411 10.53744 5.69285 9.00792 0.009253 0.005852 -0.017214 13.07063 4.93568 5.21225 0.050077 -0.047491 -0.043114 8.80444 10.90677 6.93525 -0.011839 0.013434 -0.001576 10.26717 9.71121 2.71492 0.001256 0.004342 0.007947 1.37337 9.91657 11.91695 -0.026507 -0.022799 -0.017551 1.05655 5.27074 0.46743 0.027253 0.015443 0.020882 5.25319 10.37383 2.41210 -0.007896 -0.012538 -0.006699 5.41091 11.63458 4.54426 0.000366 -0.006333 0.000609 2.24121 9.21714 6.18942 0.012259 0.018684 0.003325 2.09583 7.94490 4.05923 0.005137 0.013448 0.004706 6.52848 11.58061 6.70018 0.008385 0.004534 0.001158 7.51922 0.10502 7.70570 0.004986 -0.027133 -0.006240 3.61052 1.73726 8.49783 -0.006749 0.002734 0.003489 2.61420 13.15783 7.49606 -0.006098 0.027765 0.014579 5.38332 6.20937 9.68811 0.004568 0.021268 0.005364 8.94809 3.31955 11.85892 -0.003887 -0.015297 -0.002862 10.30937 7.72052 0.77776 0.014637 0.009530 0.002668 12.05529 9.46032 0.84822 -0.011198 -0.014309 0.002482 10.17199 11.50990 11.04113 -0.006845 -0.016757 -0.003388 8.42934 9.76263 10.93718 0.014706 0.011930 -0.010965 1.27753 11.84943 0.10195 -0.000969 -0.002218 0.001180 1.84192 12.54053 2.42204 -0.005774 -0.003148 -0.014223 11.10805 13.09568 3.25041 -0.002525 0.001922 0.002216 10.54663 12.30438 0.97816 -0.003585 0.004703 0.009286 1.47711 1.83702 7.60834 -0.007961 -0.008441 -0.006098 10.95853 12.25282 7.70746 0.007755 0.006486 0.002304 9.81244 1.14000 11.94000 0.001402 -0.003427 0.003409 9.16807 1.91477 0.71244 -0.005420 0.001808 0.010919 13.29180 2.71489 1.64276 -0.007205 -0.005183 -0.002910 0.49160 1.85780 12.88513 -0.013392 -0.006373 -0.008325 8.98179 4.08998 1.18250 -0.001092 -0.000173 -0.002471 7.06678 5.26519 2.22787 -0.013984 0.008802 0.006878 8.50840 4.16111 6.12724 -0.005927 0.002244 0.003463 10.40788 2.92644 5.07264 0.010530 -0.003479 -0.010147 7.28578 9.11854 7.22015 -0.000616 -0.007880 -0.009381 3.16624 6.16416 7.16789 -0.001611 0.011626 0.007175 1.15167 10.14764 9.28927 -0.000396 -0.006036 -0.001079 13.46094 12.17128 9.93762 -0.010443 0.028698 0.008457 3.59061 0.33575 11.53879 -0.006716 0.002399 -0.003334 4.79078 11.69102 11.03261 -0.007757 -0.032273 -0.013775 13.23789 3.40034 11.21697 0.014760 -0.001531 -0.016743 11.52056 3.45635 9.42069 -0.014560 0.005791 -0.008174 1.18995 5.01285 6.92367 -0.014428 -0.006358 0.005147 2.92234 4.41129 8.58025 0.015856 -0.002340 0.004462 11.84676 7.31673 3.71762 0.009623 -0.022645 -0.005022 9.75718 8.45109 8.21794 -0.013316 0.022739 0.004830 7.82889 10.66354 2.44826 0.007316 -0.010730 0.012470 6.40268 12.55611 1.72849 -0.004651 0.015891 0.001394 7.85745 1.45250 5.00395 -0.008695 0.000916 -0.018735 9.32781 13.02292 5.73103 0.003934 -0.021127 -0.004302 4.01060 2.71470 3.03874 -0.005700 0.009686 -0.003625 2.83716 3.45890 0.96041 -0.006216 0.011519 -0.001927 5.88698 1.55515 12.04908 0.008977 -0.006964 -0.004702 7.07722 0.87945 0.62307 0.007275 -0.002763 0.002704 11.29466 6.66224 10.34229 0.009110 0.013027 -0.002994 3.76588 2.88678 12.19786 -0.010824 -0.001239 0.009972 ----------------------------------------------------------------------------------- total drift: -0.044696 -0.043817 0.042577 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.5021236402 eV energy without entropy= -1428.5500342231 energy(sigma->0) = -1428.51809383 d Force = 0.5530478E-02[-0.427E-02, 0.153E-01] d Energy = 0.5565923E-02-0.354E-04 d Force =-0.6056809E+01[-0.612E+01,-0.599E+01] d Ewald =-0.6056807E+01-0.212E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005566 1 .order -0.005530 -0.015336 0.004275 (g-gl).g = 0.180E-01 g.g = 0.182E-01 gl.gl = 0.614E-01 g(Force) = 0.182E-01 g(Stress)= 0.000E+00 ortho = 0.151E-03 gamma = 0.29370 trial = 0.84141 opt step = 0.65800 (harmonic = 0.65800) maximal distance =0.00330112 next E = -1428.502554 (d E = -0.00600) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.3059133E-03 (-0.8029712E-02) number of electron 692.0000042 magnetization augmentation part 29.5116478 magnetization free energy = -0.142850243008E+04 energy without entropy= -0.142855057669E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.1686303E-03 (-0.2330148E-03) number of electron 692.0000042 magnetization augmentation part 29.5118549 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7704 0.7704 free energy = -0.142850259871E+04 energy without entropy= -0.142855063560E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 3) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) : 0.3013310E-04 (-0.8392592E-05) number of electron 692.0000042 magnetization augmentation part 29.5116258 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2276 0.9631 1.4921 free energy = -0.142850256858E+04 energy without entropy= -0.142855061839E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 4) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) : 0.4037662E-05 (-0.7664786E-05) number of electron 692.0000042 magnetization augmentation part 29.5116258 magnetization free energy = -0.142850256454E+04 energy without entropy= -0.142855058942E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1317 2 -55.2170 3 -55.2362 4 -57.1501 5 -55.0791 6 -55.2853 7 -55.2995 8 -55.1832 9 -57.2239 10 -57.2457 11 -55.3506 12 -54.4303 13 -54.3137 14 -55.8632 15 -54.3686 16 -54.4823 17 -55.6678 18 -54.2436 19 -54.3438 20 -55.3913 21 -54.3976 22 -54.2355 23 -57.4119 24 -55.5204 25 -55.5169 26 -57.4524 27 -55.4174 28 -55.5254 29 -55.4901 30 -55.3366 31 -57.3840 32 -57.4345 33 -55.3041 34 -54.1066 35 -54.0557 36 -55.4139 37 -53.8632 38 -54.1270 39 -55.5594 40 -54.1274 41 -54.2941 42 -55.2402 43 -54.2519 44 -54.1114 45 -57.2892 46 -55.3190 47 -55.3999 48 -57.2859 49 -55.2687 50 -55.4677 51 -55.2398 52 -55.1886 53 -56.9280 54 -57.4743 55 -55.3576 56 -54.1916 57 -54.2786 58 -55.6839 59 -54.1617 60 -54.2584 61 -55.9644 62 -54.3692 63 -54.5448 64 -55.3876 65 -54.6539 66 -54.4962 67 -57.2021 68 -55.3781 69 -55.3803 70 -57.2676 71 -55.2241 72 -55.3244 73 -55.3695 74 -55.3034 75 -57.3105 76 -57.1589 77 -55.2947 78 -54.1580 79 -54.2102 80 -55.7349 81 -54.1220 82 -54.1734 83 -56.4390 84 -55.0069 85 -55.0043 86 -56.0174 87 -55.1645 88 -54.6043 89 -57.8509 90 -55.5799 91 -55.5839 92 -57.6945 93 -55.3930 94 -55.4199 95 -55.4017 96 -55.3822 97 -57.3298 98 -57.2753 99 -55.4295 100 -54.5295 101 -54.4193 102 -55.8456 103 -54.2987 104 -54.5054 105 -55.4427 106 -53.7692 107 -53.8316 108 -53.6347 109 -53.9646 110 -54.0294 111 -70.2553 112 -70.5994 113 -70.8829 114 -70.8436 115 -70.6795 116 -70.5524 117 -70.5919 118 -70.6896 119 -71.1640 120 -70.7856 121 -77.2521 122 -75.8247 123 -75.7936 124 -75.9283 125 -75.9798 126 -76.8411 127 -76.0897 128 -76.1748 129 -76.1265 130 -76.1410 131 -77.2902 132 -76.0621 133 -75.9182 134 -75.5092 135 -75.7424 136 -77.1791 137 -75.8282 138 -76.0003 139 -75.9981 140 -75.8636 141 -77.1215 142 -76.6771 143 -76.4252 144 -76.0502 145 -75.9702 146 -37.9333 147 -38.0837 148 -37.6066 149 -37.6247 150 -37.7416 151 -37.7548 152 -37.4598 153 -37.4924 154 -37.7290 155 -37.6369 156 -38.3912 157 -38.1957 158 -37.2581 159 -37.3852 160 -36.9266 161 -37.2559 162 -37.3148 163 -37.4051 164 -37.5585 165 -37.4238 166 -38.2690 167 -38.0998 168 -37.2350 169 -37.7039 170 -37.3941 171 -37.4157 172 -37.6119 173 -37.7110 174 -38.0264 175 -37.8556 176 -38.1659 177 -38.2520 178 -37.2636 179 -37.6690 180 -37.3636 181 -37.1854 182 -37.8470 183 -38.0976 184 -38.1676 185 -37.7313 186 -38.3200 187 -38.3553 188 -37.6944 189 -37.7382 190 -37.5868 191 -37.8059 192 -36.8717 193 -37.0264 194 -37.3292 195 -37.5616 196 -39.8354 197 -36.8020 E-fermi : -0.3717 XC(G=0): -7.3703 alpha+bet : -6.2189 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9707 2.00000 2 -22.6721 2.00000 3 -22.6396 2.00000 4 -22.6212 2.00000 5 -22.6139 2.00000 6 -22.5653 2.00000 7 -22.5590 2.00000 8 -22.5182 2.00000 9 -22.4481 2.00000 10 -22.4111 2.00000 11 -22.3767 2.00000 12 -22.3737 2.00000 13 -22.3287 2.00000 14 -22.2513 2.00000 15 -22.2027 2.00000 16 -22.1015 2.00000 17 -22.0781 2.00000 18 -21.9610 2.00000 19 -21.8892 2.00000 20 -21.8754 2.00000 21 -21.8516 2.00000 22 -21.8218 2.00000 23 -21.7737 2.00000 24 -21.7187 2.00000 25 -21.4779 2.00000 26 -20.2653 2.00000 27 -19.9184 2.00000 28 -19.8747 2.00000 29 -19.8482 2.00000 30 -19.7530 2.00000 31 -19.7148 2.00000 32 -19.7058 2.00000 33 -19.6949 2.00000 34 -19.6507 2.00000 35 -19.3589 2.00000 36 -18.1584 2.00000 37 -18.0721 2.00000 38 -17.9517 2.00000 39 -17.9253 2.00000 40 -17.7247 2.00000 41 -17.2699 2.00000 42 -17.1178 2.00000 43 -17.0924 2.00000 44 -16.9617 2.00000 45 -16.8808 2.00000 46 -16.8241 2.00000 47 -16.7502 2.00000 48 -16.6688 2.00000 49 -16.5657 2.00000 50 -16.3872 2.00000 51 -16.0045 2.00000 52 -15.9301 2.00000 53 -15.8445 2.00000 54 -15.7330 2.00000 55 -15.5999 2.00000 56 -15.3436 2.00000 57 -15.2700 2.00000 58 -15.2227 2.00000 59 -15.0625 2.00000 60 -14.9812 2.00000 61 -14.9654 2.00000 62 -14.7643 2.00000 63 -14.7338 2.00000 64 -14.6997 2.00000 65 -14.4054 2.00000 66 -14.3252 2.00000 67 -14.2775 2.00000 68 -14.2051 2.00000 69 -14.1785 2.00000 70 -14.1535 2.00000 71 -14.0644 2.00000 72 -14.0107 2.00000 73 -13.9648 2.00000 74 -13.9557 2.00000 75 -13.9004 2.00000 76 -13.8373 2.00000 77 -13.6917 2.00000 78 -13.6258 2.00000 79 -13.4704 2.00000 80 -13.3603 2.00000 81 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-0.028878 8.80473 10.90637 6.93506 -0.013003 0.016297 -0.001422 10.26703 9.71126 2.71495 0.004107 0.002266 0.006531 1.37359 9.91676 11.91710 -0.025249 -0.021499 -0.016682 1.05631 5.27057 0.46727 0.026255 0.015728 0.019660 5.25348 10.37410 2.41198 -0.012161 -0.015147 -0.002593 5.41141 11.63523 4.54428 -0.008471 -0.016241 0.000375 2.24095 9.21687 6.18950 0.015019 0.020041 0.000911 2.09533 7.94430 4.05919 0.012741 0.021039 0.004332 6.52804 11.58092 6.70032 0.014003 -0.000644 -0.000968 7.51925 0.10538 7.70579 0.003801 -0.028343 -0.006751 3.61094 1.73689 8.49762 -0.011981 0.007721 0.006017 2.61409 13.15743 7.49585 -0.003439 0.029700 0.015555 5.38360 6.20888 9.68828 -0.000884 0.025363 0.001690 8.94776 3.31998 11.85872 0.002280 -0.019534 0.000999 10.30915 7.72033 0.77775 0.015718 0.011996 0.001820 12.05547 9.46051 0.84821 -0.013092 -0.014772 0.001485 10.17215 11.51009 11.04125 -0.008528 -0.017621 -0.004186 8.42923 9.76247 10.93735 0.014542 0.012448 -0.011159 1.27733 11.84948 0.10207 0.002590 -0.002613 -0.001025 1.84185 12.54057 2.42216 -0.002785 -0.003106 -0.013421 11.10823 13.09560 3.25027 -0.004846 0.002798 0.003986 10.54654 12.30433 0.97802 -0.001537 0.004754 0.009945 1.47767 1.83747 7.60838 -0.016138 -0.014589 -0.005567 10.95786 12.25230 7.70743 0.017861 0.014438 0.002498 9.81223 1.13995 11.93982 0.004378 -0.001959 0.005697 9.16806 1.91476 0.71236 -0.003848 0.001857 0.010252 13.29196 2.71497 1.64286 -0.008266 -0.005366 -0.003652 0.49153 1.85789 12.88527 -0.009722 -0.006678 -0.009146 8.98175 4.08999 1.18265 -0.000066 -0.000210 -0.005859 7.06723 5.26486 2.22801 -0.019494 0.012943 0.003134 8.50849 4.16106 6.12710 -0.006465 0.002698 0.006535 10.40738 2.92672 5.07252 0.017554 -0.007929 -0.005961 7.28633 9.11899 7.22023 -0.009679 -0.013902 -0.008777 3.16578 6.16370 7.16780 0.006467 0.017286 0.007475 1.15132 10.14736 9.28906 0.005315 -0.000836 0.002315 13.46105 12.17088 9.93750 -0.010044 0.030453 0.008995 3.59093 0.33594 11.53901 -0.010452 -0.000295 -0.005914 4.79063 11.69146 11.03271 -0.003523 -0.033928 -0.012867 13.23785 3.40025 11.21691 0.012642 0.000352 -0.012133 11.52028 3.45623 9.42088 -0.006303 0.006895 -0.010144 1.19022 5.01295 6.92360 -0.016625 -0.006658 0.004945 2.92253 4.41143 8.58012 0.009860 -0.004353 0.005755 11.84664 7.31696 3.71785 0.010011 -0.022443 -0.008286 9.75737 8.45086 8.21771 -0.014134 0.022494 0.008357 7.82880 10.66370 2.44812 0.007696 -0.011985 0.012331 6.40270 12.55589 1.72843 -0.004590 0.016730 0.001602 7.85760 1.45219 5.00406 -0.009828 0.006894 -0.016774 9.32771 13.02318 5.73101 0.005507 -0.021777 -0.002552 4.01078 2.71452 3.03853 -0.008216 0.011251 0.001512 2.83778 3.45840 0.96036 -0.015744 0.017846 -0.000505 5.88676 1.55529 12.04925 0.011858 -0.008429 -0.007776 7.07659 0.87982 0.62310 0.017142 -0.008665 0.001616 11.29444 6.66201 10.34225 0.011165 0.014975 -0.002043 3.76625 2.88666 12.19804 -0.015657 0.001565 0.004166 ----------------------------------------------------------------------------------- total drift: -0.047012 -0.052012 0.034376 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.5025645401 eV energy without entropy= -1428.5505894201 energy(sigma->0) = -1428.51857283 d Force = 0.4467109E-03[-0.384E-04, 0.932E-03] d Energy = 0.4408999E-03 0.581E-05 d Force = 0.1331343E+01[ 0.133E+01, 0.133E+01] d Ewald = 0.1331344E+01-0.654E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.1721981E-03 (-0.1020976E+00) number of electron 692.0000047 magnetization augmentation part 29.5141997 magnetization free energy = -0.142850274078E+04 energy without entropy= -0.142855050620E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 2) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) :-0.2060949E-02 (-0.2912842E-02) number of electron 692.0000047 magnetization augmentation part 29.5140306 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8851 0.8851 free energy = -0.142850480172E+04 energy without entropy= -0.142855320167E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 3) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) : 0.2988445E-03 (-0.1044663E-03) number of electron 692.0000047 magnetization augmentation part 29.5146025 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2747 0.9598 1.5897 free energy = -0.142850450288E+04 energy without entropy= -0.142855281911E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 4) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) : 0.1775016E-04 (-0.7443296E-04) number of electron 692.0000047 magnetization augmentation part 29.5149913 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2325 2.0556 0.8210 0.8210 free energy = -0.142850448513E+04 energy without entropy= -0.142855322776E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 5) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.1643020E-05 (-0.1661454E-04) number of electron 692.0000047 magnetization augmentation part 29.5146198 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2267 2.2859 0.9856 0.9856 0.6496 free energy = -0.142850448677E+04 energy without entropy= -0.142855318364E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 6) --------------------------------------- eigenvalue-minimisations : 832 total energy-change (2. order) : 0.1342843E-05 (-0.3550109E-05) number of electron 692.0000047 magnetization augmentation part 29.5146198 magnetization free energy = -0.142850448543E+04 energy without entropy= -0.142855329847E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1311 2 -55.2150 3 -55.2351 4 -57.1492 5 -55.0769 6 -55.2830 7 -55.2989 8 -55.1823 9 -57.2208 10 -57.2444 11 -55.3416 12 -54.4220 13 -54.3030 14 -55.8567 15 -54.3588 16 -54.4722 17 -55.6706 18 -54.2493 19 -54.3485 20 -55.3971 21 -54.4045 22 -54.2408 23 -57.4137 24 -55.5267 25 -55.5226 26 -57.4581 27 -55.4236 28 -55.5320 29 -55.4961 30 -55.3432 31 -57.3873 32 -57.4373 33 -55.3059 34 -54.1081 35 -54.0566 36 -55.4126 37 -53.8649 38 -54.1290 39 -55.5584 40 -54.1273 41 -54.2932 42 -55.2395 43 -54.2524 44 -54.1103 45 -57.2861 46 -55.3136 47 -55.3943 48 -57.2820 49 -55.2640 50 -55.4653 51 -55.2368 52 -55.1835 53 -56.9275 54 -57.4763 55 -55.3611 56 -54.1926 57 -54.2814 58 -55.6860 59 -54.1630 60 -54.2602 61 -55.9678 62 -54.3714 63 -54.5470 64 -55.3880 65 -54.6558 66 -54.4993 67 -57.1975 68 -55.3692 69 -55.3726 70 -57.2627 71 -55.2168 72 -55.3164 73 -55.3616 74 -55.2940 75 -57.3024 76 -57.1547 77 -55.2864 78 -54.1491 79 -54.2032 80 -55.7303 81 -54.1147 82 -54.1674 83 -56.4391 84 -55.0065 85 -55.0038 86 -56.0165 87 -55.1625 88 -54.6028 89 -57.8548 90 -55.5847 91 -55.5895 92 -57.6956 93 -55.3979 94 -55.4249 95 -55.4078 96 -55.3872 97 -57.3340 98 -57.2791 99 -55.4283 100 -54.5291 101 -54.4188 102 -55.8484 103 -54.2980 104 -54.5045 105 -55.4504 106 -53.7784 107 -53.8417 108 -53.6434 109 -53.9725 110 -54.0396 111 -70.2569 112 -70.5996 113 -70.8921 114 -70.8486 115 -70.6701 116 -70.5555 117 -70.5804 118 -70.6815 119 -71.1689 120 -70.7894 121 -77.2489 122 -75.8245 123 -75.7928 124 -75.9224 125 -75.9797 126 -76.8346 127 -76.0809 128 -76.1756 129 -76.1250 130 -76.1375 131 -77.2967 132 -76.0669 133 -75.9227 134 -75.5092 135 -75.7430 136 -77.1800 137 -75.8349 138 -76.0030 139 -75.9928 140 -75.8672 141 -77.1280 142 -76.6798 143 -76.4203 144 -76.0548 145 -75.9729 146 -37.9320 147 -38.0901 148 -37.6083 149 -37.6175 150 -37.7425 151 -37.7457 152 -37.4743 153 -37.4918 154 -37.7411 155 -37.6378 156 -38.3923 157 -38.1973 158 -37.2663 159 -37.3974 160 -36.9368 161 -37.2642 162 -37.3153 163 -37.4005 164 -37.5623 165 -37.4208 166 -38.2700 167 -38.1015 168 -37.2326 169 -37.7081 170 -37.3906 171 -37.4213 172 -37.6009 173 -37.7109 174 -38.0163 175 -37.8527 176 -38.1672 177 -38.2459 178 -37.2483 179 -37.6646 180 -37.3476 181 -37.1840 182 -37.8494 183 -38.0954 184 -38.1664 185 -37.7282 186 -38.3178 187 -38.3538 188 -37.6875 189 -37.7294 190 -37.5826 191 -37.8006 192 -36.8716 193 -37.0343 194 -37.3213 195 -37.5670 196 -39.8369 197 -36.7998 E-fermi : -0.3739 XC(G=0): -7.3701 alpha+bet : -6.2189 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9660 2.00000 2 -22.6777 2.00000 3 -22.6395 2.00000 4 -22.6249 2.00000 5 -22.5933 2.00000 6 -22.5685 2.00000 7 -22.5386 2.00000 8 -22.5236 2.00000 9 -22.4359 2.00000 10 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2.00000 110 -10.5496 2.00000 111 -10.5287 2.00000 112 -10.5066 2.00000 113 -10.3987 2.00000 114 -10.3547 2.00000 115 -10.3135 2.00000 116 -10.2531 2.00000 117 -10.2474 2.00000 118 -10.1791 2.00000 119 -10.1661 2.00000 120 -10.0797 2.00000 121 -10.0346 2.00000 122 -9.9831 2.00000 123 -9.8964 2.00000 124 -9.7803 2.00000 125 -9.6908 2.00000 126 -9.5530 2.00000 127 -9.4526 2.00000 128 -9.3973 2.00000 129 -9.3061 2.00000 130 -9.1939 2.00000 131 -9.1571 2.00000 132 -9.0973 2.00000 133 -9.0784 2.00000 134 -9.0240 2.00000 135 -8.9234 2.00000 136 -8.8403 2.00000 137 -8.7999 2.00000 138 -8.7836 2.00000 139 -8.7596 2.00000 140 -8.6850 2.00000 141 -8.6748 2.00000 142 -8.4433 2.00000 143 -8.3834 2.00000 144 -8.3283 2.00000 145 -8.2625 2.00000 146 -8.1227 2.00000 147 -8.0850 2.00000 148 -8.0566 2.00000 149 -7.9927 2.00000 150 -7.8870 2.00000 151 -7.8406 2.00000 152 -7.8187 2.00000 153 -7.7772 2.00000 154 -7.7674 2.00000 155 -7.6928 2.00000 156 -7.6466 2.00000 157 -7.6025 2.00000 158 -7.5475 2.00000 159 -7.5072 2.00000 160 -7.4025 2.00000 161 -7.3705 2.00000 162 -7.3234 2.00000 163 -7.2783 2.00000 164 -7.1935 2.00000 165 -7.1764 2.00000 166 -7.1379 2.00000 167 -7.1178 2.00000 168 -7.1027 2.00000 169 -7.0967 2.00000 170 -7.0830 2.00000 171 -7.0301 2.00000 172 -7.0093 2.00000 173 -6.9968 2.00000 174 -6.9815 2.00000 175 -6.9437 2.00000 176 -6.9143 2.00000 177 -6.8899 2.00000 178 -6.8651 2.00000 179 -6.8305 2.00000 180 -6.7990 2.00000 181 -6.7897 2.00000 182 -6.7733 2.00000 183 -6.7234 2.00000 184 -6.7166 2.00000 185 -6.6690 2.00000 186 -6.6638 2.00000 187 -6.6400 2.00000 188 -6.6175 2.00000 189 -6.5688 2.00000 190 -6.5489 2.00000 191 -6.5022 2.00000 192 -6.4561 2.00000 193 -6.4379 2.00000 194 -6.4168 2.00000 195 -6.3766 2.00000 196 -6.3588 2.00000 197 -6.3541 2.00000 198 -6.3352 2.00000 199 -6.3148 2.00000 200 -6.2684 2.00000 201 -6.2491 2.00000 202 -6.2062 2.00000 203 -6.1724 2.00000 204 -6.1573 2.00000 205 -6.1250 2.00000 206 -6.1033 2.00000 207 -6.0873 2.00000 208 -6.0720 2.00000 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---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 900.29908 900.29908 900.29908 Ewald -3814.24657 77.83113 -2975.22600 -204.72228 2253.95225 1104.39704 Hartree 5995.76649 9650.76645 6521.49206 -334.48171 1151.36422 200.87533 E(xc) -2772.78771 -2774.66882 -2772.41673 1.06823 5.78100 4.85877 Local -10816.18499-18455.34090-12238.98742 567.43324 -3334.28085 -1226.75145 n-local -1260.32474 -1259.12731 -1258.10646 -7.94879 0.09391 -4.99156 augment 137.03556 139.32638 140.80236 -0.39492 2.27333 0.24968 Kinetic 11611.59644 11706.10095 11664.22696 -21.35250 -81.47341 -75.52417 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.8464258 -14.8130292 -17.9161506 -0.3987306 -2.2895413 3.1136504 in kB -12.3528740 -9.7091875 -11.7431259 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001921 1 .order -0.001896 -0.008154 0.004362 (g-gl).g = 0.188E-01 g.g = 0.190E-01 gl.gl = 0.182E-01 g(Force) = 0.190E-01 g(Stress)= 0.000E+00 ortho = 0.209E-03 gamma = 1.03587 trial = 0.42385 opt step = 0.27615 (harmonic = 0.27615) maximal distance =0.00174520 next E = -1428.505221 (d E = -0.00266) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.5274497E-03 (-0.1234844E-01) number of electron 692.0000045 magnetization augmentation part 29.5136819 magnetization free energy = -0.142850501422E+04 energy without entropy= -0.142855398369E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 2) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) :-0.2472541E-03 (-0.3518136E-03) number of electron 692.0000045 magnetization augmentation part 29.5138177 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8652 0.8652 free energy = -0.142850526148E+04 energy without entropy= -0.142855404255E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 3) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) : 0.3655911E-04 (-0.1222058E-04) number of electron 692.0000045 magnetization augmentation part 29.5135824 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2532 0.9566 1.5498 free energy = -0.142850522492E+04 energy without entropy= -0.142855407350E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 4) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) : 0.1681226E-05 (-0.8749622E-05) number of electron 692.0000045 magnetization augmentation part 29.5135824 magnetization free energy = -0.142850522324E+04 energy without entropy= -0.142855398897E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1313 2 -55.2154 3 -55.2349 4 -57.1493 5 -55.0769 6 -55.2832 7 -55.2983 8 -55.1821 9 -57.2208 10 -57.2435 11 -55.3432 12 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201.25559 E(xc) -2772.76761 -2774.64844 -2772.39788 1.07787 5.78185 4.86258 Local -10815.89644-18455.29513-12236.44204 565.15361 -3333.21384 -1228.33967 n-local -1260.27786 -1259.08262 -1258.09619 -7.82573 0.11056 -4.99965 augment 137.03441 139.32437 140.80005 -0.40346 2.27338 0.24687 Kinetic 11611.40916 11705.92500 11664.21606 -22.28722 -81.56206 -75.63547 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.0739391 -14.9898024 -17.8331304 -0.9706965 -2.3351097 3.2466900 in kB -12.5019974 -9.8250534 -11.6887103 -0.6362422 -1.5305457 2.1280402 external PRESSURE = -11.3385870 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 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3.25126 -0.014292 -0.021060 -0.019037 4.70235 10.81257 4.44880 0.001915 0.002124 -0.002654 3.84911 10.47783 5.49797 -0.002900 0.012399 0.017785 2.91982 9.43746 5.36467 0.007728 0.019611 0.013874 2.83703 8.73705 4.17509 -0.002220 0.004504 -0.001200 4.49729 12.28123 7.01656 0.033234 0.012894 -0.003865 5.88586 12.38543 7.04683 0.000693 0.009733 0.004388 6.43549 0.04480 7.61931 -0.003710 -0.006327 0.005656 5.62707 1.05264 8.14711 -0.012637 0.015844 0.015913 4.23374 0.95573 8.07206 0.009179 -0.005889 0.003733 3.69154 13.30374 7.50349 0.007160 0.024503 0.014353 7.18835 2.07759 9.84311 -0.013847 -0.026584 -0.005000 7.30848 3.44792 10.41409 0.013191 0.017135 0.017529 6.34815 4.26226 9.80525 0.011523 0.009678 0.011978 5.66001 3.46558 8.76544 -0.004449 -0.020699 -0.007491 6.14605 5.59316 10.16001 0.015562 0.002044 0.004142 7.02209 6.07742 11.12507 -0.006465 0.003943 -0.014598 8.00216 5.27114 11.70975 -0.007430 -0.003248 -0.018894 8.16929 3.92598 11.39767 -0.003316 0.008180 0.000470 8.85787 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0.005613 0.004443 0.005039 13.31697 0.99872 8.78791 0.003498 0.022931 0.023882 12.15423 0.23336 8.76463 0.004761 0.015677 0.009832 11.82148 12.92197 7.67617 -0.002387 -0.002586 -0.001215 11.46151 0.33812 10.06046 -0.024532 -0.016252 -0.018335 0.04783 1.49350 10.20213 0.023830 0.013037 -0.010156 11.92826 1.50372 12.21790 0.008209 0.007807 0.003576 10.57917 1.51373 12.61702 -0.005656 -0.003380 -0.005396 10.21541 1.95675 0.41634 0.003381 -0.003071 -0.000753 11.18866 2.42260 1.30181 0.002613 -0.007197 0.001053 12.53278 2.39407 0.92638 0.022006 -0.005526 -0.015362 12.90425 1.92589 13.14034 0.008339 -0.004515 -0.007763 9.79825 3.40812 3.06343 -0.005291 0.002687 0.020267 8.85021 4.05146 2.26064 0.006264 -0.002870 -0.006737 7.78299 4.73111 2.85276 0.006223 -0.007295 -0.008025 7.65439 4.77188 4.23902 0.008206 -0.012251 -0.021472 8.59800 4.11287 5.03935 0.005281 -0.006680 -0.001362 9.65914 3.42945 4.45963 0.004352 -0.004192 -0.007381 5.42523 5.39427 5.40596 -0.005851 0.028299 0.011381 5.15240 6.53333 6.35487 0.003574 -0.007872 -0.010134 6.26165 7.38740 6.34440 0.004235 -0.007628 -0.018787 7.20173 6.90046 5.31415 -0.005313 0.016740 0.008355 6.41211 8.46611 7.21126 0.010468 0.002344 -0.000886 5.34474 8.67085 8.07182 -0.017357 -0.004660 0.012480 4.19054 7.88636 8.03252 -0.017630 0.003665 0.015327 4.06118 6.78371 7.18578 -0.012563 0.000658 0.001662 3.19056 8.50986 8.94384 0.000664 -0.027798 -0.007797 5.14826 9.76818 9.04728 0.000916 -0.006992 -0.002946 3.09034 10.79672 10.01817 -0.001911 0.019369 0.020690 1.72694 10.94948 9.74663 0.001545 -0.015833 -0.001083 1.05908 12.11809 10.09826 -0.003719 0.013332 0.011556 1.76465 13.19741 10.63814 -0.012136 -0.011801 -0.003933 3.09451 13.00287 11.02439 -0.005577 0.007925 0.008256 3.75072 11.80615 10.74056 0.005657 -0.010979 0.008448 1.50127 3.64781 10.05596 -0.004979 -0.013647 0.007939 0.10035 3.06747 10.20707 -0.013818 0.003878 0.007067 12.57715 3.62682 9.21883 0.020534 0.000367 -0.002781 12.97843 4.33811 8.14016 -0.021122 -0.002592 -0.007863 0.91583 4.53363 7.86435 -0.005638 -0.005197 -0.019094 1.87050 4.19240 8.75838 0.008989 -0.022836 0.011032 11.09097 5.89900 7.92866 0.008409 -0.011005 0.001024 10.88722 7.02506 7.01398 0.010981 -0.022770 -0.012181 11.53297 6.73944 5.80199 0.014230 -0.015163 -0.005670 12.31904 5.49617 5.98911 -0.001448 -0.020769 -0.006909 11.41300 7.56357 4.68657 -0.002387 -0.001258 -0.001611 10.65635 8.70935 4.90181 -0.010267 0.016423 0.007497 10.13386 9.04214 6.15353 -0.011508 0.010727 0.014273 10.20714 8.20790 7.25580 0.000248 -0.005476 0.004078 9.35921 10.28953 6.02998 0.012186 -0.004091 0.000378 10.12528 9.69219 3.92302 0.009946 -0.007023 0.009586 8.64574 11.71761 4.14624 -0.006518 0.007905 -0.003158 7.85162 11.60217 3.00158 -0.005263 -0.000157 -0.001636 7.05827 12.67244 2.59058 -0.011535 0.015984 -0.001746 7.03085 0.38832 3.33841 0.001245 0.008564 0.008834 7.87044 0.51598 4.44992 -0.006593 0.030772 0.006693 8.69648 12.92708 4.84974 0.003858 0.014500 0.010216 5.58707 1.74362 1.94352 -0.003828 0.012462 -0.026710 4.39805 2.46920 2.04886 -0.020406 0.014462 -0.007393 3.75705 2.87941 0.88324 -0.005995 0.004413 -0.011505 4.28363 2.56138 13.09805 -0.012383 0.003988 0.003572 5.46881 1.83089 13.01727 0.003198 -0.006353 0.004245 6.14066 1.42844 0.70017 -0.008591 0.005020 -0.006444 12.07994 6.91711 10.95075 0.001761 -0.019233 0.011584 3.41875 8.49773 1.83608 -0.005210 0.000559 -0.008842 6.19088 2.16409 8.83410 0.005404 -0.006196 0.016543 8.42191 7.46455 12.35948 0.014206 0.005271 -0.011175 13.42103 13.04845 4.39441 0.009057 0.010658 -0.002706 12.28452 1.08523 10.90238 0.017546 0.030442 -0.002200 6.73235 5.64998 4.89439 -0.003138 -0.002785 -0.014999 3.79263 9.67487 9.48300 -0.001428 -0.024574 0.005281 12.05974 5.06418 7.33385 -0.022455 -0.010190 0.008299 9.33700 10.60188 4.66749 0.007870 -0.005738 -0.005891 3.81454 11.10718 6.71821 -0.005430 -0.011813 -0.000276 12.19075 4.90398 12.11387 0.019442 0.013267 0.009323 12.55215 9.01793 10.07110 -0.005777 0.009736 -0.018656 3.11571 6.24854 2.44257 0.002882 -0.005055 0.022769 3.34730 10.49639 0.60362 -0.011919 -0.018896 -0.014812 12.28136 11.50180 12.64046 0.024592 0.015078 0.021240 7.77023 1.06209 10.18429 -0.021710 0.026961 -0.003380 4.80402 3.84045 7.97514 0.021422 0.011883 0.027332 9.77627 5.76539 13.28190 -0.024832 0.003315 -0.017914 6.50262 8.44106 11.39974 0.018446 -0.004919 -0.004055 10.94560 2.79484 2.61499 -0.017750 0.004444 0.017957 11.97901 11.31974 5.04950 -0.018137 -0.026860 -0.009936 1.50203 1.27188 4.57874 0.025661 0.012938 -0.019378 10.38754 13.34160 10.31126 -0.000660 0.002135 0.009595 2.26213 3.72476 11.02711 -0.003198 -0.012363 0.001228 1.23332 1.01539 10.83983 -0.001616 -0.000659 0.007213 4.72615 4.44543 5.11894 -0.025810 -0.033911 -0.013004 8.19699 7.45920 4.87473 0.034025 0.008492 -0.013584 2.05213 8.10765 9.15433 -0.018266 0.006079 0.018312 5.96040 10.60844 9.38643 0.021932 0.020752 0.000467 6.20372 1.45980 3.14720 0.016738 -0.003664 0.004843 10.53745 5.69307 9.00784 0.013012 0.003794 -0.021902 13.07125 4.93492 5.21184 -0.000401 -0.010183 0.007521 8.80411 10.90721 6.93533 -0.009209 0.010132 -0.004018 10.26730 9.71120 2.71499 0.000009 0.004229 0.021482 1.37291 9.91617 11.91665 -0.021887 -0.017591 -0.015732 1.05704 5.27104 0.46779 0.021970 0.002442 0.023351 5.25286 10.37347 2.41213 -0.000177 -0.006986 -0.012806 5.41052 11.63401 4.54426 -0.001976 -0.010467 -0.003347 2.24156 9.21755 6.18939 0.001134 0.012260 0.011634 2.09628 7.94551 4.05931 0.007804 0.016970 0.006719 6.52892 11.58043 6.70009 0.015387 -0.010777 -0.005554 7.51926 0.10445 7.70555 -0.001479 -0.020458 -0.002572 3.61013 1.73757 8.49803 -0.011791 0.012659 0.009227 2.61421 13.15845 7.49638 0.003859 0.020848 0.011141 5.38314 6.20998 9.68804 0.005355 0.018359 0.004647 8.94830 3.31905 11.85905 -0.004146 -0.011796 -0.002059 10.30970 7.72079 0.77780 0.009122 -0.003479 0.008230 12.05501 9.46002 0.84825 0.002229 -0.010705 0.012249 10.17178 11.50956 11.04101 -0.002433 -0.002242 -0.010317 8.42959 9.76288 10.93693 0.004334 0.008197 -0.017284 1.27768 11.84936 0.10186 0.003497 -0.004341 -0.004248 1.84193 12.54047 2.42179 -0.011163 -0.003114 -0.013611 11.10789 13.09576 3.25053 -0.006008 0.003799 0.005700 10.54666 12.30448 0.97836 -0.001070 0.003961 0.007960 1.47658 1.83657 7.60824 -0.005202 -0.006313 -0.006079 10.95914 12.25331 7.70752 0.004832 0.003722 0.001172 9.81261 1.14000 11.94018 0.005601 -0.000524 0.007143 9.16802 1.91481 0.71262 -0.005520 0.000958 0.008586 13.29160 2.71477 1.64266 -0.012102 -0.007948 -0.010041 0.49152 1.85767 12.88493 -0.002039 -0.006129 -0.010110 8.98181 4.08998 1.18234 -0.002122 -0.000712 0.013675 7.06626 5.26554 2.22783 -0.011094 0.006750 0.004551 8.50826 4.16117 6.12741 -0.004670 0.001585 -0.014436 10.40839 2.92617 5.07263 0.006681 -0.001225 -0.008799 7.28535 9.11810 7.22000 0.001568 -0.005669 -0.008725 3.16659 6.16466 7.16804 0.000892 0.012310 0.006106 1.15194 10.14779 9.28941 0.008147 0.010810 0.007706 13.46075 12.17190 9.93780 -0.010051 0.020056 0.005737 3.59030 0.33564 11.53859 -0.013168 -0.014278 -0.012199 4.79082 11.69032 11.03239 -0.001068 -0.025370 -0.007468 13.23809 3.40039 11.21684 0.011203 -0.000774 -0.009276 11.52063 3.45651 9.42044 -0.005280 0.005798 -0.006895 1.18957 5.01271 6.92377 -0.007885 -0.004872 0.002747 2.92236 4.41115 8.58039 0.006381 -0.004249 0.005876 11.84696 7.31629 3.71738 0.005099 -0.018530 0.002761 9.75689 8.45151 8.21819 -0.008796 0.017142 -0.001403 7.82905 10.66329 2.44850 0.003104 0.002955 0.014543 6.40261 12.55646 1.72855 0.003668 0.012949 0.011010 7.85723 1.45277 5.00366 -0.004723 0.000942 -0.014142 9.32795 13.02248 5.73101 -0.001134 -0.014891 -0.007993 4.01040 2.71495 3.03887 -0.000100 0.005981 -0.011605 2.83660 3.45941 0.96044 -0.010634 0.014077 -0.002158 5.88726 1.55496 12.04888 -0.000665 -0.001162 0.010190 7.07781 0.87913 0.62308 0.005111 -0.001435 0.002578 11.29493 6.66258 10.34228 0.010851 0.010505 0.000019 3.76547 2.88687 12.19781 -0.004326 -0.005012 0.011590 ----------------------------------------------------------------------------------- total drift: -0.036469 -0.051475 0.048222 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.5052232363 eV energy without entropy= -1428.5539889736 energy(sigma->0) = -1428.52147848 d Force = 0.7294628E-03[-0.610E-04, 0.152E-02] d Energy = 0.7378063E-03-0.834E-05 d Force = 0.1587667E+01[ 0.158E+01, 0.159E+01] d Ewald = 0.1587667E+01 0.135E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 1) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) :-0.7552062E-03 (-0.9299013E-02) number of electron 692.0000045 magnetization augmentation part 29.5137555 magnetization free energy = -0.142850598012E+04 energy without entropy= -0.142855458221E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 2) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.1843243E-03 (-0.2410454E-03) number of electron 692.0000045 magnetization augmentation part 29.5136987 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9295 0.9295 free energy = -0.142850616445E+04 energy without entropy= -0.142855473841E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 3) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.1713140E-04 (-0.9463441E-05) number of electron 692.0000045 magnetization augmentation part 29.5137053 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3509 1.0560 1.6459 free energy = -0.142850614732E+04 energy without entropy= -0.142855472013E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 4) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) : 0.4415793E-05 (-0.2964351E-05) number of electron 692.0000045 magnetization augmentation part 29.5137053 magnetization free energy = -0.142850614290E+04 energy without entropy= -0.142855471763E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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 -55.2143 3 -55.2342 4 -57.1500 5 -55.0758 6 -55.2816 7 -55.2975 8 -55.1809 9 -57.2200 10 -57.2440 11 -55.3412 12 -54.4218 13 -54.3029 14 -55.8562 15 -54.3586 16 -54.4724 17 -55.6696 18 -54.2484 19 -54.3477 20 -55.3962 21 -54.4032 22 -54.2403 23 -57.4134 24 -55.5221 25 -55.5182 26 -57.4570 27 -55.4198 28 -55.5279 29 -55.4923 30 -55.3392 31 -57.3868 32 -57.4364 33 -55.3068 34 -54.1090 35 -54.0585 36 -55.4141 37 -53.8668 38 -54.1298 39 -55.5586 40 -54.1259 41 -54.2926 42 -55.2390 43 -54.2520 44 -54.1095 45 -57.2889 46 -55.3178 47 -55.3986 48 -57.2827 49 -55.2674 50 -55.4687 51 -55.2401 52 -55.1874 53 -56.9299 54 -57.4759 55 -55.3606 56 -54.1932 57 -54.2819 58 -55.6860 59 -54.1634 60 -54.2596 61 -55.9668 62 -54.3706 63 -54.5464 64 -55.3880 65 -54.6554 66 -54.4983 67 -57.1982 68 -55.3744 69 -55.3773 70 -57.2645 71 -55.2209 72 -55.3206 73 -55.3656 74 -55.2984 75 -57.3043 76 -57.1554 77 -55.2885 78 -54.1514 79 -54.2052 80 -55.7315 81 -54.1166 82 -54.1690 83 -56.4389 84 -55.0063 85 -55.0039 86 -56.0166 87 -55.1638 88 -54.6041 89 -57.8530 90 -55.5836 91 -55.5883 92 -57.6962 93 -55.3974 94 -55.4241 95 -55.4069 96 -55.3867 97 -57.3324 98 -57.2773 99 -55.4277 100 -54.5286 101 -54.4179 102 -55.8472 103 -54.2970 104 -54.5042 105 -55.4485 106 -53.7771 107 -53.8397 108 -53.6420 109 -53.9714 110 -54.0385 111 -70.2560 112 -70.5978 113 -70.8916 114 -70.8489 115 -70.6729 116 -70.5510 117 -70.5828 118 -70.6813 119 -71.1675 120 -70.7873 121 -77.2487 122 -75.8272 123 -75.7919 124 -75.9206 125 -75.9824 126 -76.8381 127 -76.0855 128 -76.1780 129 -76.1281 130 -76.1375 131 -77.2940 132 -76.0669 133 -75.9179 134 -75.5163 135 -75.7430 136 -77.1802 137 -75.8280 138 -76.0009 139 -75.9932 140 -75.8646 141 -77.1242 142 -76.6808 143 -76.4225 144 -76.0511 145 -75.9730 146 -37.9329 147 -38.0891 148 -37.6054 149 -37.6180 150 -37.7396 151 -37.7478 152 -37.4674 153 -37.4917 154 -37.7345 155 -37.6371 156 -38.3882 157 -38.1951 158 -37.2637 159 -37.3933 160 -36.9369 161 -37.2615 162 -37.3134 163 -37.4025 164 -37.5592 165 -37.4215 166 -38.2729 167 -38.1046 168 -37.2376 169 -37.7066 170 -37.3949 171 -37.4227 172 -37.6069 173 -37.7093 174 -38.0201 175 -37.8539 176 -38.1697 177 -38.2503 178 -37.2551 179 -37.6644 180 -37.3546 181 -37.1856 182 -37.8531 183 -38.0908 184 -38.1701 185 -37.7288 186 -38.3178 187 -38.3538 188 -37.6902 189 -37.7336 190 -37.5895 191 -37.8048 192 -36.8740 193 -37.0319 194 -37.3246 195 -37.5650 196 -39.8377 197 -36.8026 E-fermi : -0.3732 XC(G=0): -7.3702 alpha+bet : -6.2189 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9719 2.00000 2 -22.6773 2.00000 3 -22.6377 2.00000 4 -22.6221 2.00000 5 -22.6045 2.00000 6 -22.5640 2.00000 7 -22.5476 2.00000 8 -22.5209 2.00000 9 -22.4426 2.00000 10 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-0.015185 6.73213 5.65003 4.89388 0.000505 0.007229 -0.003519 3.79262 9.67426 9.48329 0.001040 -0.001526 0.009910 12.05931 5.06371 7.33389 -0.013472 -0.012488 -0.005199 9.33715 10.60183 4.66746 0.001959 0.001445 0.002376 3.81462 11.10698 6.71812 0.007039 0.024486 0.024465 12.19138 4.90448 12.11414 0.003532 -0.025044 0.016268 12.55193 9.01810 10.07057 0.000831 -0.011402 0.001432 3.11585 6.24845 2.44327 0.000160 0.009325 0.010509 3.34690 10.49578 0.60319 -0.000853 0.015252 -0.015680 12.28172 11.50181 12.64094 0.000146 -0.008344 -0.001179 7.77008 1.06211 10.18448 -0.011463 0.001459 -0.000155 4.80421 3.84102 7.97555 0.009886 0.003902 0.011959 9.77600 5.76519 13.28175 -0.008827 0.003520 -0.005927 6.50268 8.44145 11.39949 0.025794 -0.011868 0.000406 10.94542 2.79478 2.61538 -0.004086 -0.002485 -0.002318 11.97894 11.31967 5.04930 -0.015325 -0.019656 -0.003892 1.50214 1.27167 4.57853 0.012052 0.003290 -0.006654 10.38782 13.34179 10.31148 -0.028637 -0.011915 0.011432 2.26200 3.72445 11.02717 -0.000017 -0.012296 0.005597 1.23307 1.01533 10.83990 0.008663 0.000338 0.007497 4.72611 4.44527 5.11876 -0.006111 0.002025 0.001607 8.19732 7.45899 4.87458 0.015584 0.006099 -0.002735 2.05212 8.10805 9.15479 -0.021669 -0.004428 0.012341 5.96035 10.60846 9.38623 0.014130 0.010473 -0.003399 6.20407 1.45995 3.14738 -0.006766 0.014669 -0.020196 10.53768 5.69325 9.00743 -0.000829 -0.003582 0.008825 13.07147 4.93440 5.21185 -0.002878 -0.008756 0.009127 8.80376 10.90763 6.93533 0.001337 -0.001773 -0.014073 10.26738 9.71127 2.71541 0.003479 0.001337 0.003074 1.37230 9.91568 11.91623 -0.016634 -0.009126 -0.014218 1.05766 5.27122 0.46838 0.017240 -0.003168 0.021986 5.25268 10.37317 2.41194 0.000140 -0.006668 -0.012849 5.41023 11.63347 4.54419 0.005032 -0.003559 -0.005460 2.24175 9.21797 6.18959 -0.001287 0.010563 0.012877 2.09669 7.94617 4.05947 -0.000308 0.008551 0.006282 6.52946 11.58009 6.69992 0.006637 -0.000769 -0.001268 7.51923 0.10380 7.70544 -0.003385 -0.016612 -0.000420 3.60968 1.73800 8.49832 -0.002209 0.002343 0.004091 2.61431 13.15913 7.49674 0.008589 0.018118 0.009532 5.38312 6.21063 9.68806 0.013437 0.009353 0.008679 8.94838 3.31857 11.85910 -0.009104 -0.004539 -0.003750 10.31002 7.72085 0.77797 0.005441 -0.001630 0.003011 12.05493 9.45968 0.84849 -0.004096 -0.009863 0.006017 10.17164 11.50937 11.04075 -0.001823 -0.001994 -0.009428 8.42977 9.76316 10.93649 0.007198 0.005224 -0.013156 1.27785 11.84924 0.10172 -0.000542 -0.003696 -0.002209 1.84173 12.54038 2.42143 -0.006838 -0.002821 -0.012495 11.10768 13.09587 3.25072 0.000392 0.001849 -0.000485 10.54667 12.30459 0.97861 -0.001548 0.003645 0.006617 1.47617 1.83620 7.60809 0.005330 0.001491 -0.006313 10.95959 12.25367 7.70756 -0.003396 -0.002533 0.001467 9.81282 1.14000 11.94042 -0.000922 -0.003058 0.001251 9.16791 1.91484 0.71286 0.000243 0.000559 0.006035 13.29127 2.71457 1.64241 -0.001620 -0.005210 -0.004666 0.49147 1.85749 12.88464 0.005815 -0.006162 -0.011941 8.98179 4.08996 1.18251 0.000747 -0.001668 0.006457 7.06578 5.26586 2.22787 -0.003228 0.000824 0.007266 8.50811 4.16123 6.12722 -0.004257 0.001197 -0.013342 10.40880 2.92600 5.07249 0.003877 0.000245 -0.009559 7.28510 9.11775 7.21977 0.009839 0.001575 -0.007338 3.16683 6.16516 7.16823 -0.009357 0.003856 0.004719 1.15226 10.14811 9.28966 0.001496 0.001083 0.002195 13.46047 12.17257 9.93800 -0.004842 0.016015 0.005397 3.58987 0.33528 11.53824 -0.006085 -0.004032 -0.005130 4.79085 11.68952 11.03215 0.005046 -0.021883 -0.003592 13.23837 3.40042 11.21665 0.004902 0.001191 0.002642 11.52063 3.45669 9.42019 0.008813 0.006831 -0.007054 1.18924 5.01255 6.92388 -0.001298 0.000514 -0.007556 2.92244 4.41099 8.58058 0.004018 -0.005494 0.007055 11.84714 7.31576 3.71730 0.001700 -0.014210 0.006326 9.75659 8.45202 8.21829 -0.004821 0.011484 -0.004782 7.82917 10.66324 2.44889 0.000822 0.001743 0.010522 6.40266 12.55686 1.72879 -0.001260 0.012062 0.004989 7.85704 1.45295 5.00328 -0.003918 0.018578 -0.002150 9.32799 13.02200 5.73085 0.003880 -0.009825 0.000906 4.01029 2.71518 3.03874 -0.001313 0.006631 -0.008751 2.83607 3.45996 0.96042 -0.004669 0.009798 -0.004514 5.88739 1.55484 12.04897 -0.002725 -0.000383 0.010478 7.07824 0.87891 0.62312 -0.006182 0.005021 0.003488 11.29528 6.66293 10.34229 0.006671 0.005620 -0.000998 3.76517 2.88683 12.19797 -0.004284 -0.004711 0.007030 ----------------------------------------------------------------------------------- total drift: -0.043469 -0.045613 0.045270 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.5061429008 eV energy without entropy= -1428.5547176271 energy(sigma->0) = -1428.52233448 d Force = 0.9175987E-03[ 0.343E-03, 0.149E-02] d Energy = 0.9196645E-03-0.207E-05 d Force =-0.4125717E+00[-0.415E+00,-0.410E+00] d Ewald =-0.4125727E+00 0.100E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000920 1 .order -0.000918 -0.001492 -0.000343 (g-gl).g = 0.371E-02 g.g = 0.370E-02 gl.gl = 0.190E-01 g(Force) = 0.370E-02 g(Stress)= 0.000E+00 ortho = 0.413E-03 gamma = 0.19500 trial = 0.39431 opt step = 0.51209 (harmonic = 0.51209) maximal distance =0.00101408 next E = -1428.506192 (d E = -0.00097) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 1) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) :-0.4111934E-04 (-0.8315347E-03) number of electron 692.0000045 magnetization augmentation part 29.5137989 magnetization free energy = -0.142850618844E+04 energy without entropy= -0.142855467127E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 2) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.1617078E-04 (-0.2139745E-04) number of electron 692.0000045 magnetization augmentation part 29.5137506 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9842 0.9842 free energy = -0.142850620461E+04 energy without entropy= -0.142855466851E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 3) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) : 0.1605149E-05 (-0.7131560E-06) number of electron 692.0000045 magnetization augmentation part 29.5137506 magnetization free energy = -0.142850620300E+04 energy without entropy= -0.142855465133E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1307 2 -55.2143 3 -55.2341 4 -57.1498 5 -55.0756 6 -55.2814 7 -55.2974 8 -55.1808 9 -57.2197 10 -57.2442 11 -55.3410 12 -54.4215 13 -54.3023 14 -55.8561 15 -54.3583 16 -54.4719 17 -55.6703 18 -54.2493 19 -54.3483 20 -55.3969 21 -54.4039 22 -54.2410 23 -57.4142 24 -55.5215 25 -55.5175 26 -57.4574 27 -55.4195 28 -55.5274 29 -55.4918 30 -55.3388 31 -57.3870 32 -57.4366 33 -55.3070 34 -54.1091 35 -54.0587 36 -55.4141 37 -53.8672 38 -54.1301 39 -55.5580 40 -54.1251 41 -54.2918 42 -55.2383 43 -54.2515 44 -54.1086 45 -57.2890 46 -55.3184 47 -55.3990 48 -57.2819 49 -55.2677 50 -55.4696 51 -55.2408 52 -55.1878 53 -56.9305 54 -57.4768 55 -55.3606 56 -54.1931 57 -54.2820 58 -55.6858 59 -54.1634 60 -54.2593 61 -55.9666 62 -54.3703 63 -54.5463 64 -55.3878 65 -54.6553 66 -54.4982 67 -57.1973 68 -55.3752 69 -55.3782 70 -57.2642 71 -55.2216 72 -55.3213 73 -55.3665 74 -55.2991 75 -57.3050 76 -57.1553 77 -55.2893 78 -54.1519 79 -54.2060 80 -55.7323 81 -54.1172 82 -54.1697 83 -56.4390 84 -55.0072 85 -55.0039 86 -56.0168 87 -55.1638 88 -54.6040 89 -57.8533 90 -55.5833 91 -55.5882 92 -57.6967 93 -55.3974 94 -55.4240 95 -55.4069 96 -55.3868 97 -57.3322 98 -57.2770 99 -55.4268 100 -54.5281 101 -54.4169 102 -55.8465 103 -54.2964 104 -54.5039 105 -55.4480 106 -53.7772 107 -53.8399 108 -53.6419 109 -53.9714 110 -54.0387 111 -70.2552 112 -70.5981 113 -70.8936 114 -70.8501 115 -70.6721 116 -70.5487 117 -70.5814 118 -70.6807 119 -71.1685 120 -70.7863 121 -77.2493 122 -75.8266 123 -75.7926 124 -75.9205 125 -75.9825 126 -76.8366 127 -76.0858 128 -76.1785 129 -76.1282 130 -76.1379 131 -77.2937 132 -76.0680 133 -75.9160 134 -75.5182 135 -75.7432 136 -77.1812 137 -75.8267 138 -76.0010 139 -75.9936 140 -75.8647 141 -77.1224 142 -76.6803 143 -76.4237 144 -76.0514 145 -75.9723 146 -37.9334 147 -38.0895 148 -37.6051 149 -37.6178 150 -37.7395 151 -37.7480 152 -37.4673 153 -37.4919 154 -37.7342 155 -37.6374 156 -38.3871 157 -38.1943 158 -37.2634 159 -37.3930 160 -36.9376 161 -37.2613 162 -37.3126 163 -37.4022 164 -37.5580 165 -37.4207 166 -38.2739 167 -38.1058 168 -37.2384 169 -37.7061 170 -37.3954 171 -37.4234 172 -37.6073 173 -37.7085 174 -38.0200 175 -37.8537 176 -38.1711 177 -38.2516 178 -37.2565 179 -37.6647 180 -37.3559 181 -37.1870 182 -37.8546 183 -38.0892 184 -38.1713 185 -37.7287 186 -38.3175 187 -38.3535 188 -37.6900 189 -37.7335 190 -37.5908 191 -37.8052 192 -36.8743 193 -37.0316 194 -37.3245 195 -37.5645 196 -39.8379 197 -36.8029 E-fermi : -0.3726 XC(G=0): -7.3702 alpha+bet : -6.2189 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9732 2.00000 2 -22.6784 2.00000 3 -22.6380 2.00000 4 -22.6213 2.00000 5 -22.6059 2.00000 6 -22.5620 2.00000 7 -22.5482 2.00000 8 -22.5205 2.00000 9 -22.4436 2.00000 10 -22.4230 2.00000 11 -22.3836 2.00000 12 -22.3759 2.00000 13 -22.3377 2.00000 14 -22.2478 2.00000 15 -22.2056 2.00000 16 -22.0887 2.00000 17 -22.0650 2.00000 18 -21.9613 2.00000 19 -21.9050 2.00000 20 -21.8727 2.00000 21 -21.8626 2.00000 22 -21.8349 2.00000 23 -21.7876 2.00000 24 -21.7202 2.00000 25 -21.4794 2.00000 26 -20.2679 2.00000 27 -19.9222 2.00000 28 -19.8730 2.00000 29 -19.8501 2.00000 30 -19.7557 2.00000 31 -19.7172 2.00000 32 -19.7059 2.00000 33 -19.6912 2.00000 34 -19.6474 2.00000 35 -19.3611 2.00000 36 -18.1549 2.00000 37 -18.0713 2.00000 38 -17.9555 2.00000 39 -17.9264 2.00000 40 -17.7260 2.00000 41 -17.2690 2.00000 42 -17.1167 2.00000 43 -17.0943 2.00000 44 -16.9591 2.00000 45 -16.8805 2.00000 46 -16.8242 2.00000 47 -16.7491 2.00000 48 -16.6704 2.00000 49 -16.5684 2.00000 50 -16.3885 2.00000 51 -16.0057 2.00000 52 -15.9313 2.00000 53 -15.8446 2.00000 54 -15.7344 2.00000 55 -15.5983 2.00000 56 -15.3464 2.00000 57 -15.2685 2.00000 58 -15.2207 2.00000 59 -15.0646 2.00000 60 -14.9835 2.00000 61 -14.9677 2.00000 62 -14.7635 2.00000 63 -14.7325 2.00000 64 -14.7015 2.00000 65 -14.4045 2.00000 66 -14.3252 2.00000 67 -14.2764 2.00000 68 -14.2008 2.00000 69 -14.1775 2.00000 70 -14.1529 2.00000 71 -14.0644 2.00000 72 -14.0137 2.00000 73 -13.9636 2.00000 74 -13.9552 2.00000 75 -13.9015 2.00000 76 -13.8398 2.00000 77 -13.6940 2.00000 78 -13.6294 2.00000 79 -13.4731 2.00000 80 -13.3601 2.00000 81 -13.0233 2.00000 82 -12.8981 2.00000 83 -12.8778 2.00000 84 -12.7528 2.00000 85 -12.6406 2.00000 86 -12.5502 2.00000 87 -12.5322 2.00000 88 -12.4798 2.00000 89 -12.4269 2.00000 90 -12.2673 2.00000 91 -12.1572 2.00000 92 -11.9910 2.00000 93 -11.9358 2.00000 94 -11.7176 2.00000 95 -11.6958 2.00000 96 -11.5975 2.00000 97 -11.4470 2.00000 98 -11.4288 2.00000 99 -11.3027 2.00000 100 -11.1812 2.00000 101 -11.1514 2.00000 102 -11.0505 2.00000 103 -11.0239 2.00000 104 -10.9805 2.00000 105 -10.9531 2.00000 106 -10.8778 2.00000 107 -10.8188 2.00000 108 -10.6687 2.00000 109 -10.6288 2.00000 110 -10.5492 2.00000 111 -10.5280 2.00000 112 -10.5057 2.00000 113 -10.3977 2.00000 114 -10.3549 2.00000 115 -10.3133 2.00000 116 -10.2526 2.00000 117 -10.2478 2.00000 118 -10.1791 2.00000 119 -10.1642 2.00000 120 -10.0795 2.00000 121 -10.0355 2.00000 122 -9.9840 2.00000 123 -9.8978 2.00000 124 -9.7799 2.00000 125 -9.6916 2.00000 126 -9.5520 2.00000 127 -9.4522 2.00000 128 -9.3973 2.00000 129 -9.3064 2.00000 130 -9.1941 2.00000 131 -9.1580 2.00000 132 -9.0983 2.00000 133 -9.0769 2.00000 134 -9.0250 2.00000 135 -8.9228 2.00000 136 -8.8405 2.00000 137 -8.7998 2.00000 138 -8.7837 2.00000 139 -8.7598 2.00000 140 -8.6841 2.00000 141 -8.6729 2.00000 142 -8.4436 2.00000 143 -8.3826 2.00000 144 -8.3276 2.00000 145 -8.2618 2.00000 146 -8.1234 2.00000 147 -8.0860 2.00000 148 -8.0534 2.00000 149 -7.9932 2.00000 150 -7.8892 2.00000 151 -7.8409 2.00000 152 -7.8202 2.00000 153 -7.7766 2.00000 154 -7.7675 2.00000 155 -7.6930 2.00000 156 -7.6466 2.00000 157 -7.6028 2.00000 158 -7.5482 2.00000 159 -7.5077 2.00000 160 -7.4028 2.00000 161 -7.3704 2.00000 162 -7.3231 2.00000 163 -7.2785 2.00000 164 -7.1937 2.00000 165 -7.1761 2.00000 166 -7.1382 2.00000 167 -7.1181 2.00000 168 -7.1017 2.00000 169 -7.0960 2.00000 170 -7.0822 2.00000 171 -7.0304 2.00000 172 -7.0090 2.00000 173 -6.9963 2.00000 174 -6.9817 2.00000 175 -6.9441 2.00000 176 -6.9143 2.00000 177 -6.8899 2.00000 178 -6.8654 2.00000 179 -6.8306 2.00000 180 -6.7987 2.00000 181 -6.7899 2.00000 182 -6.7733 2.00000 183 -6.7234 2.00000 184 -6.7168 2.00000 185 -6.6688 2.00000 186 -6.6638 2.00000 187 -6.6398 2.00000 188 -6.6173 2.00000 189 -6.5688 2.00000 190 -6.5503 2.00000 191 -6.5012 2.00000 192 -6.4563 2.00000 193 -6.4384 2.00000 194 -6.4181 2.00000 195 -6.3772 2.00000 196 -6.3593 2.00000 197 -6.3536 2.00000 198 -6.3350 2.00000 199 -6.3153 2.00000 200 -6.2692 2.00000 201 -6.2495 2.00000 202 -6.2065 2.00000 203 -6.1718 2.00000 204 -6.1563 2.00000 205 -6.1251 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 900.29908 900.29908 900.29908 Ewald -3814.92027 77.56839 -2975.34056 -204.39415 2253.34927 1106.59225 Hartree 5995.44024 9650.83117 6520.72525 -334.01907 1150.95738 202.10127 E(xc) -2772.77614 -2774.65818 -2772.40271 1.06720 5.77932 4.86072 Local -10815.34590-18455.28354-12237.86086 566.55917 -3333.33632 -1229.92914 n-local -1260.29514 -1259.09355 -1258.11788 -7.87468 0.09929 -5.00083 augment 137.03739 139.32872 140.79840 -0.39017 2.27859 0.24696 Kinetic 11611.50606 11706.02108 11664.17534 -21.52769 -81.42489 -75.50299 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.0546691 -14.9868319 -17.7239368 -0.5793826 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.6169203E-03 (-0.7591753E-02) number of electron 692.0000046 magnetization augmentation part 29.5135248 magnetization free energy = -0.142850682153E+04 energy without entropy= -0.142855520902E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.1443361E-03 (-0.1841644E-03) number of electron 692.0000046 magnetization augmentation part 29.5132885 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8438 0.8438 free energy = -0.142850696586E+04 energy without entropy= -0.142855526308E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 3) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) : 0.1284826E-04 (-0.5495030E-05) number of electron 692.0000046 magnetization augmentation part 29.5132863 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3802 0.9542 1.8061 free energy = -0.142850695301E+04 energy without entropy= -0.142855526492E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 4) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) : 0.2560308E-05 (-0.3787772E-05) number of electron 692.0000046 magnetization augmentation part 29.5132863 magnetization free energy = -0.142850695045E+04 energy without entropy= -0.142855519643E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1296 2 -55.2154 3 -55.2342 4 -57.1514 5 -55.0758 6 -55.2825 7 -55.2978 8 -55.1814 9 -57.2216 10 -57.2440 11 -55.3422 12 -54.4223 13 -54.3035 14 -55.8568 15 -54.3597 16 -54.4728 17 -55.6709 18 -54.2494 19 -54.3481 20 -55.3976 21 -54.4040 22 -54.2408 23 -57.4134 24 -55.5216 25 -55.5180 26 -57.4571 27 -55.4198 28 -55.5270 29 -55.4919 30 -55.3391 31 -57.3857 32 -57.4367 33 -55.3075 34 -54.1091 35 -54.0591 36 -55.4151 37 -53.8673 38 -54.1301 39 -55.5577 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0.027 -0.316 0.242 0.248 0.207 1.529 0.035 0.027 0.131 -0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006 -0.003 0.003 -0.039 0.119 0.027 -0.007 0.011 0.003 -0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 900.29908 900.29908 900.29908 Ewald -3815.20574 78.20102 -2975.76180 -204.06430 2253.46186 1108.13722 Hartree 5995.34212 9651.26750 6520.41673 -333.94079 1150.89050 203.03208 E(xc) -2772.77230 -2774.65280 -2772.39888 1.06561 5.77905 4.86116 Local -10814.99471-18456.34927-12237.14224 566.15565 -3333.32489 -1232.31781 n-local -1260.28336 -1259.07859 -1258.11522 -7.90052 0.09153 -5.00984 augment 137.03421 139.32761 140.79586 -0.38732 2.27984 0.24793 Kinetic 11611.46298 11705.97181 11664.20801 -21.27360 -81.38332 -75.46514 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.1177110 -15.0136376 -17.6984573 -0.3452617 -2.2054264 3.4856059 in kB -12.5306876 -9.8406761 -11.6004390 -0.2263015 -1.4455449 2.2846374 external PRESSURE = -11.3239342 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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----------------------------------------------------------------------------------- 12.61915 6.02563 11.86881 -0.003417 -0.018110 0.009405 0.31507 6.69055 12.46693 -0.000850 0.002026 0.003074 0.40308 7.96446 11.88755 -0.002436 0.002050 -0.003383 12.79397 8.11268 10.85572 0.006331 -0.005096 0.005499 1.32716 8.90772 12.32304 0.005900 0.001341 0.004809 2.13953 8.49346 13.37202 0.002691 -0.009678 0.005013 2.06401 7.21066 0.46273 0.010301 -0.004474 0.014198 1.15603 6.25792 0.01613 -0.005408 -0.001765 -0.001884 2.91628 7.17966 1.67927 -0.009179 -0.007978 -0.006684 3.03657 9.32277 0.74207 0.004451 0.013652 0.000879 3.68272 9.07540 3.10906 -0.007847 -0.000739 0.000481 4.61622 10.10027 3.25050 0.008206 0.011568 0.000813 4.70189 10.81204 4.44843 0.002957 0.000231 -0.006094 3.84920 10.47864 5.49861 0.002562 0.000603 -0.009069 2.92019 9.43848 5.36518 -0.004290 0.002188 0.003980 2.83745 8.73806 4.17537 -0.001232 0.008021 0.004871 4.49837 12.28209 7.01650 -0.010402 -0.001618 0.000295 5.88659 12.38526 7.04676 0.005103 0.001340 -0.000300 6.43519 0.04464 7.61982 0.008094 0.004373 0.008635 5.62686 1.05296 8.14790 0.002303 -0.008262 0.004069 4.23370 0.95636 8.07282 0.000955 0.012011 0.010322 3.69213 13.30465 7.50410 0.005485 -0.002358 -0.001215 7.18763 2.07697 9.84318 0.004704 0.014807 0.019493 7.30887 3.44826 10.41451 -0.002406 -0.007674 -0.001186 6.34874 4.26263 9.80569 -0.000267 0.000146 -0.002781 5.66018 3.46511 8.76579 0.008123 0.014220 0.015695 6.14638 5.59386 10.15989 0.001085 -0.001353 -0.008355 7.02222 6.07806 11.12460 0.003900 0.006617 -0.004601 8.00201 5.27132 11.70900 0.008784 0.008756 0.000982 8.16957 3.92598 11.39794 -0.000135 0.007094 0.001415 8.85794 6.12624 12.56238 -0.006184 -0.004976 -0.011877 7.21743 7.47270 11.60866 0.012383 -0.019159 -0.007989 9.28379 8.58625 12.55291 0.009305 0.001380 -0.002103 10.28825 8.52936 0.05551 -0.006014 -0.013477 0.000516 11.27906 9.50230 0.08536 0.003661 0.006014 0.000318 11.25022 10.55723 12.64776 0.011288 0.006018 0.005187 10.21409 10.66014 11.71982 0.005255 0.001336 0.000123 9.23320 9.67443 11.66658 -0.006007 -0.002453 -0.013491 12.61033 12.00227 0.42394 0.001262 -0.000216 0.016485 0.47959 12.10512 0.79797 0.001513 -0.008842 -0.005783 0.79914 12.50383 2.10204 -0.007856 -0.001433 0.002922 13.23963 12.83407 2.99564 0.000744 0.000605 0.000273 11.90526 12.80619 2.56735 0.000058 0.001823 0.001608 11.58609 12.37746 1.29531 -0.001599 -0.004266 0.001296 12.58977 12.35181 5.29042 -0.004346 -0.011975 -0.021647 12.64478 13.06515 6.57078 -0.001186 0.002572 0.004481 0.19321 0.48173 6.50492 -0.000115 -0.000123 0.004758 0.67369 0.53462 5.08036 0.011697 0.005125 -0.008224 0.61315 1.17255 7.63864 -0.000156 -0.000868 -0.003619 13.31714 0.99972 8.78858 -0.000745 0.001785 -0.013945 12.15444 0.23408 8.76479 0.003836 0.007529 -0.006519 11.82207 12.92244 7.67611 -0.000686 0.002735 0.004072 11.46138 0.33822 10.05978 -0.016069 0.007979 0.024268 0.04842 1.49427 10.20172 0.003311 0.006955 0.014245 11.92856 1.50404 12.21787 -0.001514 0.002310 -0.013934 10.57923 1.51368 12.61704 0.010228 0.003444 0.005375 10.21543 1.95659 0.41646 0.002501 -0.003068 0.004409 11.18903 2.42218 1.30182 0.000478 -0.001372 0.005509 12.53340 2.39366 0.92554 -0.015715 -0.003048 0.007011 12.90474 1.92560 13.13981 0.001427 -0.000897 -0.002983 9.79815 3.40811 3.06397 -0.001934 -0.000314 -0.006018 8.85045 4.05131 2.26059 -0.001198 -0.000180 0.002908 7.78295 4.73093 2.85195 -0.002535 -0.001163 -0.001846 7.65457 4.77129 4.23816 -0.006224 0.004636 0.001025 8.59819 4.11249 5.03904 -0.004823 0.000812 -0.007446 9.65950 3.42907 4.45971 -0.002721 0.001003 0.005892 5.42458 5.39479 5.40595 0.003978 -0.003388 -0.011116 5.15234 6.53325 6.35468 -0.005019 0.004958 -0.002018 6.26168 7.38733 6.34371 -0.005632 0.002053 -0.001455 7.20176 6.90107 5.31384 0.009255 -0.013131 -0.018783 6.41191 8.46566 7.21114 -0.005240 0.001502 0.005265 5.34436 8.67031 8.07214 0.001546 0.000026 0.001539 4.18985 7.88631 8.03296 0.006956 -0.007913 -0.002761 4.06113 6.78419 7.18585 0.000291 -0.005147 -0.006913 3.19056 8.50889 8.94390 -0.018853 0.002588 0.018860 5.14828 9.76768 9.04734 0.005600 0.010402 0.009597 3.09028 10.79687 10.01906 0.001644 -0.018637 -0.001442 1.72704 10.94961 9.74709 -0.002698 0.009301 0.009724 1.05861 12.11838 10.09873 -0.007206 -0.007668 0.000194 1.76407 13.19724 10.63830 0.004578 -0.001965 0.002883 3.09402 13.00244 11.02455 -0.003717 -0.009532 -0.000807 3.75094 11.80575 10.74120 -0.006698 -0.001721 0.007514 1.50100 3.64677 10.05622 0.003010 0.001260 -0.000825 0.10001 3.06761 10.20723 0.014175 0.004080 -0.005277 12.57781 3.62689 9.21883 -0.017279 0.000415 -0.006682 12.97787 4.33771 8.13953 0.008969 -0.010852 0.007518 0.91574 4.53288 7.86401 -0.004529 -0.010875 0.002236 1.87053 4.19114 8.75857 -0.001214 -0.011846 -0.009146 11.09136 5.89850 7.92811 -0.007453 -0.002300 0.004692 10.88750 7.02429 7.01349 0.002612 0.004758 -0.005878 11.53366 6.73856 5.80168 -0.002806 0.003800 -0.006106 12.31905 5.49475 5.98877 -0.010734 -0.006334 0.002100 11.41300 7.56338 4.68652 -0.002131 0.000414 -0.000180 10.65619 8.70960 4.90229 0.005755 -0.010754 0.016723 10.13343 9.04263 6.15427 0.008330 -0.012617 0.003537 10.20705 8.20767 7.25605 0.004913 -0.012334 0.003576 9.35931 10.28998 6.03036 0.002297 0.002013 -0.009762 10.12572 9.69194 3.92376 -0.001947 0.010436 0.001658 8.64548 11.71807 4.14623 0.000477 0.004852 0.002325 7.85124 11.60246 3.00163 -0.003780 0.012253 0.007947 7.05795 12.67326 2.59088 0.004176 0.000052 0.009635 7.03087 0.38898 3.33880 -0.003611 0.005785 -0.003018 7.87033 0.51708 4.45018 0.003810 -0.005132 -0.001344 8.69635 12.92788 4.84992 -0.002980 -0.002264 -0.006256 5.58665 1.74443 1.94254 0.004850 0.002360 0.011493 4.39715 2.46987 2.04833 0.002957 0.002503 -0.010263 3.75604 2.88009 0.88270 -0.005852 0.004815 0.000933 4.28316 2.56142 13.09812 -0.001463 -0.002879 -0.001843 5.46865 1.83071 13.01731 -0.008850 0.001803 -0.000292 6.14085 1.42832 0.69984 -0.004961 0.005756 0.000056 12.08039 6.91676 10.95123 0.009307 0.019579 -0.004041 3.41850 8.49757 1.83585 -0.002215 -0.003212 0.004211 6.19077 2.16365 8.83493 -0.007330 0.005856 0.002186 8.42267 7.46486 12.35850 -0.003862 -0.006316 -0.009258 13.42120 13.04873 4.39427 -0.012463 -0.011608 -0.004095 12.28495 1.08676 10.90191 -0.018060 -0.002497 -0.012584 6.73192 5.65024 4.89336 0.006597 0.002248 -0.004502 3.79265 9.67373 9.48374 0.003381 0.009644 0.011321 12.05871 5.06303 7.33379 0.001552 -0.016923 -0.017298 9.33731 10.60184 4.66750 -0.006001 0.014021 0.006624 3.81487 11.10730 6.71850 0.007496 0.021767 0.014081 12.19202 4.90446 12.11471 0.017534 0.009217 0.009166 12.55176 9.01801 10.07013 -0.001791 -0.002626 -0.006467 3.11600 6.24856 2.44408 0.002659 0.003253 0.016348 3.34653 10.49554 0.60250 -0.009652 -0.016810 -0.011633 12.28198 11.50159 12.64130 -0.013072 -0.020479 -0.012403 7.76979 1.06205 10.18469 -0.016217 0.009278 -0.001929 4.80450 3.84163 7.97608 0.018520 -0.004858 0.017956 9.77566 5.76503 13.28156 -0.014141 0.007476 -0.010515 6.50318 8.44164 11.39926 0.013255 0.007875 -0.001657 10.94523 2.79464 2.61565 0.004784 -0.006389 -0.011163 11.97866 11.31934 5.04907 -0.009395 -0.009029 -0.001062 1.50236 1.27148 4.57826 0.016865 0.008290 -0.009415 10.38755 13.34174 10.31188 0.014512 0.004664 -0.001599 2.26189 3.72394 11.02734 -0.003470 -0.012672 0.001379 1.23299 1.01528 10.84008 0.011142 0.000875 0.007129 4.72605 4.44530 5.11867 -0.024367 -0.020310 -0.004358 8.19780 7.45885 4.87444 0.019476 0.010341 -0.004236 2.05177 8.10835 9.15543 -0.020127 -0.010037 0.008090 5.96048 10.60858 9.38596 0.007498 0.004694 -0.004671 6.20422 1.46040 3.14714 -0.009211 0.016742 -0.021174 10.53785 5.69335 9.00726 0.007240 0.000420 -0.004636 13.07164 4.93374 5.21202 0.003353 -0.015748 0.002095 8.80346 10.90799 6.93506 -0.005242 0.006780 0.000179 10.26753 9.71134 2.71581 0.004840 -0.001736 0.007098 1.37148 9.91509 11.91560 -0.009556 0.001295 -0.011733 1.05850 5.27132 0.46929 0.011281 -0.002723 0.016184 5.25251 10.37277 2.41154 0.000936 -0.005246 -0.012455 5.41006 11.63292 4.54403 0.008819 0.000391 -0.006861 2.24190 9.21854 6.18998 0.001057 0.010612 0.008457 2.09705 7.94690 4.05972 -0.005950 0.003733 0.007270 6.53005 11.57979 6.69975 0.001987 0.007799 0.002299 7.51914 0.10293 7.70533 -0.003121 -0.010981 0.002885 3.60925 1.73841 8.49865 0.001694 -0.000191 0.003229 2.61457 13.16006 7.49723 0.009240 0.014673 0.007877 5.38334 6.21138 9.68823 0.012459 0.006819 0.006569 8.94829 3.31806 11.85909 -0.008024 -0.001144 -0.001596 10.31040 7.72090 0.77815 0.000828 -0.003062 -0.000518 12.05475 9.45921 0.84879 -0.012062 -0.009540 -0.001024 10.17147 11.50915 11.04036 -0.001611 -0.003850 -0.007042 8.43008 9.76349 10.93587 0.006615 0.002058 -0.011761 1.27798 11.84907 0.10156 -0.002943 -0.004208 -0.002291 1.84146 12.54026 2.42089 -0.001544 -0.002666 -0.010940 11.10751 13.09601 3.25086 0.004523 0.000925 -0.004764 10.54666 12.30476 0.97895 -0.003465 0.002486 0.003469 1.47591 1.83590 7.60784 0.009508 0.004367 -0.006349 10.95994 12.25394 7.70763 -0.002854 -0.001547 0.002572 9.81299 1.13995 11.94065 -0.004927 -0.005053 -0.003988 9.16783 1.91488 0.71317 0.004434 0.000026 0.004259 13.29096 2.71430 1.64212 0.008935 -0.002120 0.001816 0.49155 1.85722 12.88417 0.010010 -0.005636 -0.011924 8.98179 4.08991 1.18275 0.004436 -0.002837 -0.002188 7.06529 5.26615 2.22803 0.002320 -0.003344 0.006319 8.50789 4.16130 6.12684 -0.004314 0.001141 -0.008133 10.40924 2.92584 5.07220 0.003509 -0.000129 -0.007440 7.28506 9.11746 7.21944 0.005258 -0.000327 -0.005551 3.16688 6.16567 7.16847 -0.015085 -0.001839 0.002977 1.15257 10.14840 9.28991 -0.003869 -0.005808 -0.001886 13.46016 12.17345 9.93826 -0.003527 0.011438 0.004367 3.58939 0.33492 11.53785 0.000583 0.006704 0.002095 4.79099 11.68842 11.03189 0.004520 -0.015852 -0.000298 13.23869 3.40047 11.21655 0.000726 0.003346 0.008883 11.52083 3.45698 9.41983 0.003517 0.004739 -0.003475 1.18893 5.01242 6.92381 0.000523 -0.002014 -0.003167 2.92256 4.41075 8.58087 -0.002824 -0.007767 0.006774 11.84734 7.31503 3.71734 -0.003436 -0.007873 0.010926 9.75624 8.45267 8.21831 0.000803 0.003646 -0.010000 7.82930 10.66320 2.44940 -0.001199 0.002243 0.007799 6.40266 12.55743 1.72908 -0.005538 0.012404 0.000835 7.85680 1.45349 5.00293 -0.002734 0.023065 0.002266 9.32812 13.02140 5.73076 0.003239 -0.004996 0.001939 4.01015 2.71551 3.03850 -0.002058 0.006832 -0.008692 2.83551 3.46063 0.96032 0.000066 0.005900 -0.007095 5.88747 1.55473 12.04922 -0.003561 -0.000634 0.004328 7.07853 0.87881 0.62322 -0.011471 0.008325 0.003072 11.29569 6.66335 10.34228 0.003628 0.000015 -0.001353 3.76481 2.88673 12.19821 -0.004096 -0.004433 0.002415 ----------------------------------------------------------------------------------- total drift: -0.041476 -0.042472 0.047851 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.5069504545 eV energy without entropy= -1428.5551964348 energy(sigma->0) = -1428.52303245 d Force = 0.7396853E-03[ 0.429E-03, 0.105E-02] d Energy = 0.7474530E-03-0.777E-05 d Force = 0.7407820E-01[ 0.731E-01, 0.750E-01] d Ewald = 0.7407827E-01-0.681E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000747 1 .order -0.000740 -0.001050 -0.000429 (g-gl).g = 0.311E-02 g.g = 0.321E-02 gl.gl = 0.370E-02 g(Force) = 0.321E-02 g(Stress)= 0.000E+00 ortho = 0.114E-03 gamma = 0.83952 trial = 0.31743 opt step = 0.53695 (harmonic = 0.53695) maximal distance =0.00123754 next E = -1428.507091 (d E = -0.00089) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.9482735E-04 (-0.3641423E-02) number of electron 692.0000047 magnetization augmentation part 29.5131434 magnetization free energy = -0.142850704784E+04 energy without entropy= -0.142855526606E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.7127454E-04 (-0.9066325E-04) number of electron 692.0000047 magnetization augmentation part 29.5129712 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8316 0.8316 free energy = -0.142850711912E+04 energy without entropy= -0.142855524978E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 3) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.6636707E-05 (-0.2535098E-05) number of electron 692.0000047 magnetization augmentation part 29.5129712 magnetization free energy = -0.142850711248E+04 energy without entropy= -0.142855525228E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1280 2 -55.2163 3 -55.2346 4 -57.1524 5 -55.0764 6 -55.2836 7 -55.2984 8 -55.1822 9 -57.2232 10 -57.2434 11 -55.3435 12 -54.4232 13 -54.3042 14 -55.8574 15 -54.3609 16 -54.4733 17 -55.6710 18 -54.2496 19 -54.3478 20 -55.3980 21 -54.4042 22 -54.2401 23 -57.4127 24 -55.5217 25 -55.5181 26 -57.4564 27 -55.4200 28 -55.5266 29 -55.4917 30 -55.3392 31 -57.3849 32 -57.4377 33 -55.3077 34 -54.1090 35 -54.0587 36 -55.4145 37 -53.8671 38 -54.1303 39 -55.5573 40 -54.1240 41 -54.2904 42 -55.2367 43 -54.2506 44 -54.1076 45 -57.2898 46 -55.3181 47 -55.3981 48 -57.2828 49 -55.2665 50 -55.4695 51 -55.2413 52 -55.1872 53 -56.9276 54 -57.4782 55 -55.3589 56 -54.1914 57 -54.2804 58 -55.6836 59 -54.1618 60 -54.2584 61 -55.9648 62 -54.3686 63 -54.5452 64 -55.3854 65 -54.6540 66 -54.4975 67 -57.1992 68 -55.3749 69 -55.3781 70 -57.2644 71 -55.2213 72 -55.3220 73 -55.3671 74 -55.2985 75 -57.3072 76 -57.1564 77 -55.2904 78 -54.1533 79 -54.2080 80 -55.7336 81 -54.1182 82 -54.1710 83 -56.4392 84 -55.0081 85 -55.0043 86 -56.0175 87 -55.1646 88 -54.6048 89 -57.8510 90 -55.5840 91 -55.5887 92 -57.6992 93 -55.3980 94 -55.4247 95 -55.4068 96 -55.3876 97 -57.3337 98 -57.2753 99 -55.4266 100 -54.5279 101 -54.4163 102 -55.8448 103 -54.2970 104 -54.5044 105 -55.4463 106 -53.7760 107 -53.8397 108 -53.6403 109 -53.9699 110 -54.0372 111 -70.2561 112 -70.6017 113 -70.8973 114 -70.8529 115 -70.6703 116 -70.5503 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12.31902 5.49430 5.98867 -0.015542 0.001058 0.004333 11.41296 7.56335 4.68655 0.000878 -0.001318 -0.004239 10.65617 8.70960 4.90253 0.008163 -0.012654 0.015249 10.13338 9.04261 6.15456 0.009422 -0.008314 -0.004460 10.20706 8.20757 7.25607 0.004552 -0.015354 0.009109 9.35927 10.29023 6.03047 0.008893 -0.009925 -0.018831 10.12582 9.69193 3.92405 -0.002264 0.013053 -0.007615 8.64537 11.71832 4.14623 0.005341 -0.005624 0.003005 7.85118 11.60255 3.00173 -0.008115 0.018078 0.006594 7.05783 12.67360 2.59101 0.011128 -0.012756 0.011376 7.03096 0.38907 3.33896 -0.013902 0.015573 -0.011354 7.87027 0.51733 4.45016 0.009476 -0.006172 0.004684 8.69629 12.92801 4.84988 -0.001635 0.000784 -0.003012 5.58656 1.74467 1.94239 0.006152 -0.000270 0.008865 4.39693 2.47005 2.04812 0.006867 0.000878 -0.007195 3.75574 2.88029 0.88253 -0.004044 0.004057 0.005309 4.28304 2.56140 13.09818 -0.002233 -0.002475 -0.007155 5.46853 1.83068 13.01726 -0.008257 0.001417 0.005370 6.14091 1.42830 0.69975 -0.009673 0.009365 0.002098 12.08055 6.91676 10.95134 0.011127 0.025738 -0.006275 3.41843 8.49755 1.83581 -0.003061 -0.007003 0.006493 6.19064 2.16345 8.83508 -0.002933 0.018340 0.009206 8.42285 7.46489 12.35820 -0.005284 -0.004929 -0.009996 13.42116 13.04875 4.39426 -0.013593 -0.014246 -0.008657 12.28491 1.08712 10.90165 -0.017550 -0.002246 -0.007601 6.73183 5.65038 4.89311 0.010164 -0.002675 -0.008109 3.79267 9.67349 9.48400 0.004314 0.012229 0.011989 12.05838 5.06266 7.33372 0.009418 -0.019973 -0.023427 9.33739 10.60186 4.66755 -0.009852 0.020626 0.008476 3.81503 11.10757 6.71878 0.005609 0.013987 0.002863 12.19233 4.90434 12.11504 0.028229 0.035300 0.004241 12.55168 9.01791 10.06994 -0.003716 0.004704 -0.013443 3.11607 6.24865 2.44450 0.003947 -0.000577 0.021325 3.34636 10.49550 0.60212 -0.016470 -0.041051 -0.009354 12.28209 11.50143 12.64145 -0.017751 -0.024338 -0.014280 7.76962 1.06201 10.18479 -0.021473 0.017952 -0.003165 4.80467 3.84193 7.97637 0.025420 -0.008201 0.024003 9.77549 5.76497 13.28147 -0.019120 0.009492 -0.014485 6.50350 8.44169 11.39916 0.006000 0.020770 -0.004046 10.94515 2.79456 2.61576 0.007752 -0.007507 -0.013570 11.97848 11.31913 5.04894 -0.006896 -0.003971 -0.000530 1.50250 1.27138 4.57812 0.022556 0.012679 -0.013572 10.38730 13.34167 10.31212 0.046281 0.017598 -0.010027 2.26183 3.72365 11.02745 -0.006162 -0.013757 -0.002064 1.23298 1.01525 10.84019 0.011188 0.001294 0.006801 4.72603 4.44536 5.11865 -0.040226 -0.040929 -0.010777 8.19806 7.45880 4.87437 0.024967 0.013401 -0.007029 2.05153 8.10847 9.15577 -0.017767 -0.011806 0.006690 5.96058 10.60867 9.38582 0.005034 0.003096 -0.005416 6.20426 1.46068 3.14693 -0.006488 0.015034 -0.015176 10.53792 5.69339 9.00723 0.013930 0.003350 -0.016574 13.07171 4.93340 5.21213 0.006583 -0.020564 -0.001217 8.80333 10.90816 6.93488 -0.010280 0.013417 0.009025 10.26762 9.71138 2.71599 0.005578 -0.002850 0.012023 1.37103 9.91479 11.91526 -0.005812 0.006588 -0.010366 1.05896 5.27135 0.46979 0.008125 -0.001141 0.012415 5.25243 10.37255 2.41131 0.001277 -0.004380 -0.012135 5.41001 11.63266 4.54393 0.009873 0.001646 -0.007317 2.24197 9.21885 6.19021 0.003301 0.011142 0.005001 2.09721 7.94728 4.05986 -0.008128 0.002298 0.008050 6.53034 11.57966 6.69967 0.000776 0.011546 0.003834 7.51909 0.10246 7.70528 -0.002521 -0.007954 0.004799 3.60905 1.73860 8.49881 0.002411 0.000206 0.003705 2.61473 13.16057 7.49750 0.008366 0.013038 0.007153 5.38349 6.21175 9.68834 0.010120 0.007133 0.004182 8.94821 3.31781 11.85907 -0.006113 -0.000451 0.000249 10.31060 7.72092 0.77825 -0.001509 -0.004386 -0.001980 12.05465 9.45895 0.84895 -0.016023 -0.009641 -0.004339 10.17138 11.50904 11.04014 -0.001707 -0.005028 -0.005908 8.43025 9.76366 10.93554 0.005834 0.000573 -0.011636 1.27804 11.84898 0.10148 -0.003795 -0.004727 -0.002688 1.84131 12.54019 2.42059 0.001206 -0.002620 -0.010195 11.10743 13.09607 3.25092 0.005989 0.000825 -0.006460 10.54664 12.30486 0.97913 -0.004661 0.001843 0.001522 1.47581 1.83577 7.60770 0.010126 0.004691 -0.006314 10.96009 12.25406 7.70767 -0.000756 0.000493 0.003271 9.81306 1.13991 11.94075 -0.006515 -0.006035 -0.006568 9.16779 1.91490 0.71334 0.005886 -0.000264 0.003600 13.29082 2.71415 1.64197 0.014086 -0.000530 0.005125 0.49162 1.85707 12.88390 0.011100 -0.005209 -0.011557 8.98180 4.08988 1.18287 0.006437 -0.003323 -0.006628 7.06506 5.26629 2.22813 0.004536 -0.004941 0.005011 8.50778 4.16134 6.12661 -0.004425 0.001171 -0.004747 10.40946 2.92576 5.07203 0.003780 -0.000611 -0.005923 7.28507 9.11733 7.21926 0.000405 -0.003106 -0.004625 3.16686 6.16592 7.16861 -0.016755 -0.003792 0.002105 1.15272 10.14854 9.29003 -0.006217 -0.008523 -0.003565 13.45999 12.17392 9.93841 -0.003579 0.009259 0.003816 3.58915 0.33474 11.53766 0.003619 0.011963 0.005568 4.79108 11.68782 11.03176 0.002823 -0.012374 0.001215 13.23885 3.40050 11.21653 -0.000754 0.004543 0.010654 11.52096 3.45714 9.41964 -0.003060 0.003212 -0.001009 1.18878 5.01237 6.92374 0.000507 -0.004842 0.001820 2.92263 4.41061 8.58104 -0.006825 -0.009164 0.006204 11.84743 7.31464 3.71738 -0.006226 -0.004337 0.013218 9.75606 8.45301 8.21830 0.003764 -0.000454 -0.012831 7.82936 10.66319 2.44968 -0.002032 0.002705 0.006670 6.40265 12.55775 1.72922 -0.007280 0.013013 -0.000660 7.85667 1.45383 5.00277 -0.002154 0.022197 0.002553 9.32820 13.02109 5.73072 0.001789 -0.002675 0.000824 4.01008 2.71570 3.03836 -0.002240 0.006862 -0.009265 2.83523 3.46097 0.96026 0.002115 0.004179 -0.008457 5.88749 1.55467 12.04937 -0.003747 -0.000990 -0.000085 7.07863 0.87878 0.62328 -0.012915 0.009272 0.002581 11.29591 6.66356 10.34227 0.002131 -0.002949 -0.001534 3.76462 2.88666 12.19834 -0.003769 -0.004478 0.000627 ----------------------------------------------------------------------------------- total drift: -0.039910 -0.051095 0.053882 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.5071124800 eV energy without entropy= -1428.5552522755 energy(sigma->0) = -1428.52315908 d Force = 0.1625620E-03[ 0.282E-04, 0.297E-03] d Energy = 0.1620255E-03 0.536E-06 d Force = 0.5010334E-01[ 0.496E-01, 0.506E-01] d Ewald = 0.5010322E-01 0.113E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.4335812E-03 (-0.7965373E-02) number of electron 692.0000049 magnetization augmentation part 29.5131027 magnetization free energy = -0.142850755270E+04 energy without entropy= -0.142855565486E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 2) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.1573403E-03 (-0.1975662E-03) number of electron 692.0000049 magnetization augmentation part 29.5133579 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9412 0.9412 free energy = -0.142850771004E+04 energy without entropy= -0.142855584948E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 3) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) : 0.9195690E-05 (-0.6314812E-05) number of electron 692.0000049 magnetization augmentation part 29.5133579 magnetization free energy = -0.142850770084E+04 energy without entropy= -0.142855579669E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1295 2 -55.2160 3 -55.2349 4 -57.1517 5 -55.0763 6 -55.2835 7 -55.2990 8 -55.1826 9 -57.2236 10 -57.2449 11 -55.3438 12 -54.4240 13 -54.3052 14 -55.8576 15 -54.3618 16 -54.4735 17 -55.6708 18 -54.2492 19 -54.3471 20 -55.3976 21 -54.4039 22 -54.2393 23 -57.4124 24 -55.5219 25 -55.5184 26 -57.4557 27 -55.4204 28 -55.5271 29 -55.4918 30 -55.3395 31 -57.3850 32 -57.4362 33 -55.3077 34 -54.1089 35 -54.0582 36 -55.4146 37 -53.8669 38 -54.1300 39 -55.5572 40 -54.1242 41 -54.2901 42 -55.2369 43 -54.2506 44 -54.1078 45 -57.2905 46 -55.3172 47 -55.3973 48 -57.2830 49 -55.2654 50 -55.4680 51 -55.2395 52 -55.1858 53 -56.9292 54 -57.4780 55 -55.3580 56 -54.1907 57 -54.2797 58 -55.6831 59 -54.1610 60 -54.2579 61 -55.9646 62 -54.3684 63 -54.5452 64 -55.3857 65 -54.6539 66 -54.4975 67 -57.1989 68 -55.3751 69 -55.3781 70 -57.2649 71 -55.2210 72 -55.3220 73 -55.3669 74 -55.2983 75 -57.3083 76 -57.1574 77 -55.2900 78 -54.1532 79 -54.2082 80 -55.7334 81 -54.1178 82 -54.1709 83 -56.4392 84 -55.0078 85 -55.0043 86 -56.0178 87 -55.1654 88 -54.6053 89 -57.8515 90 -55.5840 91 -55.5890 92 -57.6984 93 -55.3980 94 -55.4246 95 -55.4070 96 -55.3878 97 -57.3332 98 -57.2755 99 -55.4267 100 -54.5280 101 -54.4162 102 -55.8445 103 -54.2974 104 -54.5044 105 -55.4459 106 -53.7751 107 -53.8395 108 -53.6393 109 -53.9691 110 -54.0363 111 -70.2550 112 -70.6004 113 -70.8939 114 -70.8531 115 -70.6709 116 -70.5499 117 -70.5784 118 -70.6802 119 -71.1694 120 -70.7859 121 -77.2511 122 -75.8232 123 -75.7959 124 -75.9257 125 -75.9812 126 -76.8371 127 -76.0821 128 -76.1746 129 -76.1241 130 -76.1378 131 -77.2884 132 -76.0701 133 -75.9199 134 -75.5130 135 -75.7430 136 -77.1837 137 -75.8331 138 -76.0028 139 -75.9987 140 -75.8677 141 -77.1163 142 -76.6760 143 -76.4259 144 -76.0529 145 -75.9692 146 -37.9372 147 -38.0886 148 -37.6072 149 -37.6184 150 -37.7402 151 -37.7487 152 -37.4665 153 -37.4924 154 -37.7379 155 -37.6365 156 -38.3909 157 -38.1949 158 -37.2652 159 -37.3896 160 -36.9346 161 -37.2647 162 -37.3140 163 -37.4017 164 -37.5567 165 -37.4208 166 -38.2715 167 -38.1023 168 -37.2345 169 -37.7033 170 -37.3955 171 -37.4232 172 -37.6078 173 -37.7085 174 -38.0201 175 -37.8559 176 -38.1666 177 -38.2523 178 -37.2576 179 -37.6687 180 -37.3586 181 -37.1861 182 -37.8547 183 -38.0969 184 -38.1664 185 -37.7258 186 -38.3157 187 -38.3511 188 -37.6880 189 -37.7326 190 -37.5884 191 -37.8026 192 -36.8710 193 -37.0328 194 -37.3252 195 -37.5628 196 -39.8354 197 -36.8018 E-fermi : -0.3713 XC(G=0): -7.3701 alpha+bet : -6.2189 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9711 2.00000 2 -22.6795 2.00000 3 -22.6383 2.00000 4 -22.6144 2.00000 5 -22.6048 2.00000 6 -22.5541 2.00000 7 -22.5506 2.00000 8 -22.5205 2.00000 9 -22.4435 2.00000 10 -22.4217 2.00000 11 -22.3826 2.00000 12 -22.3765 2.00000 13 -22.3378 2.00000 14 -22.2487 2.00000 15 -22.2033 2.00000 16 -22.0849 2.00000 17 -22.0649 2.00000 18 -21.9614 2.00000 19 -21.9070 2.00000 20 -21.8738 2.00000 21 -21.8650 2.00000 22 -21.8404 2.00000 23 -21.7780 2.00000 24 -21.7194 2.00000 25 -21.4786 2.00000 26 -20.2687 2.00000 27 -19.9236 2.00000 28 -19.8710 2.00000 29 -19.8561 2.00000 30 -19.7542 2.00000 31 -19.7156 2.00000 32 -19.7089 2.00000 33 -19.6875 2.00000 34 -19.6444 2.00000 35 -19.3609 2.00000 36 -18.1550 2.00000 37 -18.0718 2.00000 38 -17.9549 2.00000 39 -17.9261 2.00000 40 -17.7286 2.00000 41 -17.2708 2.00000 42 -17.1159 2.00000 43 -17.0944 2.00000 44 -16.9608 2.00000 45 -16.8816 2.00000 46 -16.8251 2.00000 47 -16.7495 2.00000 48 -16.6697 2.00000 49 -16.5674 2.00000 50 -16.3857 2.00000 51 -16.0063 2.00000 52 -15.9317 2.00000 53 -15.8433 2.00000 54 -15.7333 2.00000 55 -15.6013 2.00000 56 -15.3467 2.00000 57 -15.2680 2.00000 58 -15.2197 2.00000 59 -15.0653 2.00000 60 -14.9848 2.00000 61 -14.9690 2.00000 62 -14.7631 2.00000 63 -14.7329 2.00000 64 -14.7009 2.00000 65 -14.4038 2.00000 66 -14.3241 2.00000 67 -14.2772 2.00000 68 -14.2016 2.00000 69 -14.1784 2.00000 70 -14.1536 2.00000 71 -14.0652 2.00000 72 -14.0110 2.00000 73 -13.9637 2.00000 74 -13.9551 2.00000 75 -13.9017 2.00000 76 -13.8405 2.00000 77 -13.6930 2.00000 78 -13.6286 2.00000 79 -13.4718 2.00000 80 -13.3597 2.00000 81 -13.0230 2.00000 82 -12.8990 2.00000 83 -12.8765 2.00000 84 -12.7531 2.00000 85 -12.6396 2.00000 86 -12.5506 2.00000 87 -12.5360 2.00000 88 -12.4810 2.00000 89 -12.4269 2.00000 90 -12.2667 2.00000 91 -12.1564 2.00000 92 -11.9902 2.00000 93 -11.9360 2.00000 94 -11.7201 2.00000 95 -11.6949 2.00000 96 -11.5976 2.00000 97 -11.4472 2.00000 98 -11.4296 2.00000 99 -11.3011 2.00000 100 -11.1817 2.00000 101 -11.1511 2.00000 102 -11.0499 2.00000 103 -11.0250 2.00000 104 -10.9810 2.00000 105 -10.9551 2.00000 106 -10.8780 2.00000 107 -10.8176 2.00000 108 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is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 900.29908 900.29908 900.29908 Ewald -3815.42868 79.41261 -2976.70239 -203.60150 2252.89845 1110.39303 Hartree 5995.26427 9651.97740 6519.82048 -333.61303 1150.64781 204.86839 E(xc) -2772.77189 -2774.64974 -2772.39964 1.06281 5.77677 4.86062 Local -10814.68405-18458.23089-12235.66286 565.28175 -3332.58100 -1236.39020 n-local -1260.27080 -1259.07202 -1258.11455 -7.95483 0.09174 -5.02059 augment 137.03311 139.32783 140.79660 -0.38220 2.28336 0.24902 Kinetic 11611.39869 11705.89059 11664.33661 -20.86070 -81.24084 -75.33693 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.1602676 -15.0451341 -17.6266793 -0.0676988 -2.1236911 3.6233360 in kB -12.5585813 -9.8613205 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0.002301 0.005218 2.61500 13.16128 7.49788 0.005730 0.009434 0.005536 5.38379 6.21226 9.68852 0.006897 0.006495 0.000599 8.94805 3.31753 11.85905 -0.005734 0.002283 0.001545 10.31080 7.72089 0.77833 -0.004365 -0.008503 -0.001283 12.05434 9.45854 0.84907 -0.014066 -0.008449 -0.003170 10.17126 11.50886 11.03983 -0.000276 -0.005481 -0.003906 8.43051 9.76386 10.93502 0.001343 -0.001507 -0.013801 1.27806 11.84882 0.10135 -0.002716 -0.005830 -0.004686 1.84116 12.54008 2.42014 0.002494 -0.002294 -0.008157 11.10742 13.09616 3.25091 0.005382 0.001500 -0.006066 10.54658 12.30498 0.97935 -0.004477 0.000818 -0.000063 1.47582 1.83568 7.60747 0.008533 0.003169 -0.005989 10.96025 12.25420 7.70775 -0.000635 0.001015 0.004062 9.81306 1.13979 11.94079 -0.001288 -0.002761 -0.001462 9.16783 1.91492 0.71357 0.007132 -0.001189 0.002135 13.29084 2.71399 1.64186 0.012329 -0.001324 0.003988 0.49183 1.85684 12.88346 0.008113 -0.004015 -0.008479 8.98188 4.08981 1.18294 0.006961 -0.003542 -0.007721 7.06485 5.26639 2.22831 0.004671 -0.005105 0.001429 8.50760 4.16140 6.12630 -0.004537 0.001157 -0.002159 10.40976 2.92567 5.07177 0.003130 -0.000663 -0.003015 7.28510 9.11716 7.21900 -0.002580 -0.003773 -0.002947 3.16664 6.16615 7.16878 -0.014434 -0.004188 0.000560 1.15281 10.14858 9.29012 -0.005185 -0.004662 -0.001449 13.45977 12.17456 9.93862 -0.004335 0.005213 0.002490 3.58893 0.33469 11.53750 0.003079 0.010031 0.004981 4.79121 11.68700 11.03162 -0.002230 -0.007232 0.002561 13.23902 3.40059 11.21663 0.000103 0.004126 0.006695 11.52108 3.45736 9.41941 -0.012566 0.000808 0.001781 1.18862 5.01225 6.92369 -0.000066 -0.007139 0.005061 2.92263 4.41035 8.58130 -0.007507 -0.009620 0.004097 11.84746 7.31415 3.71759 -0.006929 -0.001440 0.009874 9.75590 8.45339 8.21813 0.005039 -0.004931 -0.010409 7.82941 10.66321 2.45007 -0.003657 0.007582 0.007253 6.40256 12.55825 1.72938 -0.004764 0.011691 0.002264 7.85650 1.45447 5.00262 -0.000202 0.013041 -0.000222 9.32830 13.02071 5.73069 -0.000968 -0.000022 -0.001740 4.00998 2.71598 3.03809 -0.001595 0.006462 -0.010145 2.83494 3.46141 0.96008 0.002642 0.003164 -0.008512 5.88747 1.55460 12.04954 -0.004801 -0.001008 -0.002433 7.07859 0.87885 0.62338 -0.013144 0.009727 0.001552 11.29618 6.66376 10.34224 0.005535 -0.000397 0.000667 3.76437 2.88654 12.19850 -0.004391 -0.003837 -0.004000 ----------------------------------------------------------------------------------- total drift: -0.036162 -0.045473 0.050655 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.5077008425 eV energy without entropy= -1428.5557966949 energy(sigma->0) = -1428.52373279 d Force = 0.5854010E-03[ 0.343E-03, 0.828E-03] d Energy = 0.5883625E-03-0.296E-05 d Force =-0.9816063E-01[-0.990E-01,-0.974E-01] d Ewald =-0.9816120E-01 0.572E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000588 1 .order -0.000585 -0.000828 -0.000343 (g-gl).g = 0.319E-02 g.g = 0.322E-02 gl.gl = 0.321E-02 g(Force) = 0.322E-02 g(Stress)= 0.000E+00 ortho = 0.129E-03 gamma = 0.99276 trial = 0.24756 opt step = 0.42230 (harmonic = 0.42230) maximal distance =0.00123908 next E = -1428.507819 (d E = -0.00071) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.4541571E-04 (-0.3920720E-02) number of electron 692.0000050 magnetization augmentation part 29.5132822 magnetization free energy = -0.142850775545E+04 energy without entropy= -0.142855588750E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.6973313E-04 (-0.9212010E-04) number of electron 692.0000050 magnetization augmentation part 29.5134419 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0117 1.0117 free energy = -0.142850782519E+04 energy without entropy= -0.142855594943E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 3) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) : 0.4299043E-05 (-0.3238568E-05) number of electron 692.0000050 magnetization augmentation part 29.5134419 magnetization free energy = -0.142850782089E+04 energy without entropy= -0.142855594805E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1301 2 -55.2156 3 -55.2347 4 -57.1510 5 -55.0760 6 -55.2832 7 -55.2990 8 -55.1826 9 -57.2234 10 -57.2452 11 -55.3440 12 -54.4244 13 -54.3057 14 -55.8577 15 -54.3622 16 -54.4735 17 -55.6700 18 -54.2484 19 -54.3461 20 -55.3968 21 -54.4030 22 -54.2382 23 -57.4113 24 -55.5215 25 -55.5179 26 -57.4541 27 -55.4202 28 -55.5268 29 -55.4913 30 -55.3394 31 -57.3844 32 -57.4349 33 -55.3076 34 -54.1088 35 -54.0578 36 -55.4143 37 -53.8667 38 -54.1297 39 -55.5572 40 -54.1245 41 -54.2903 42 -55.2368 43 -54.2507 44 -54.1082 45 -57.2910 46 -55.3169 47 -55.3970 48 -57.2838 49 -55.2647 50 -55.4673 51 -55.2386 52 -55.1851 53 -56.9294 54 -57.4782 55 -55.3574 56 -54.1905 57 -54.2795 58 -55.6827 59 -54.1607 60 -54.2577 61 -55.9649 62 -54.3686 63 -54.5456 64 -55.3862 65 -54.6543 66 -54.4979 67 -57.2003 68 -55.3759 69 -55.3788 70 -57.2662 71 -55.2214 72 -55.3225 73 -55.3675 74 -55.2986 75 -57.3094 76 -57.1582 77 -55.2895 78 -54.1529 79 -54.2080 80 -55.7330 81 -54.1175 82 -54.1707 83 -56.4390 84 -55.0080 85 -55.0042 86 -56.0177 87 -55.1658 88 -54.6055 89 -57.8517 90 -55.5839 91 -55.5890 92 -57.6978 93 -55.3978 94 -55.4246 95 -55.4070 96 -55.3877 97 -57.3333 98 -57.2760 99 -55.4272 100 -54.5285 101 -54.4167 102 -55.8452 103 -54.2982 104 -54.5047 105 -55.4460 106 -53.7747 107 -53.8392 108 -53.6389 109 -53.9686 110 -54.0359 111 -70.2544 112 -70.5994 113 -70.8916 114 -70.8529 115 -70.6712 116 -70.5496 117 -70.5807 118 -70.6806 119 -71.1684 120 -70.7867 121 -77.2507 122 -75.8265 123 -75.7940 124 -75.9250 125 -75.9842 126 -76.8369 127 -76.0822 128 -76.1742 129 -76.1245 130 -76.1354 131 -77.2883 132 -76.0706 133 -75.9203 134 -75.5152 135 -75.7431 136 -77.1838 137 -75.8323 138 -76.0027 139 -75.9998 140 -75.8685 141 -77.1173 142 -76.6777 143 -76.4242 144 -76.0515 145 -75.9701 146 -37.9373 147 -38.0880 148 -37.6077 149 -37.6187 150 -37.7409 151 -37.7485 152 -37.4658 153 -37.4930 154 -37.7383 155 -37.6360 156 -38.3914 157 -38.1947 158 -37.2663 159 -37.3898 160 -36.9343 161 -37.2655 162 -37.3154 163 -37.4019 164 -37.5572 165 -37.4212 166 -38.2704 167 -38.1018 168 -37.2330 169 -37.7029 170 -37.3944 171 -37.4223 172 -37.6080 173 -37.7092 174 -38.0205 175 -37.8565 176 -38.1661 177 -38.2521 178 -37.2559 179 -37.6689 180 -37.3577 181 -37.1850 182 -37.8543 183 -38.0994 184 -38.1658 185 -37.7258 186 -38.3162 187 -38.3512 188 -37.6878 189 -37.7321 190 -37.5868 191 -37.8019 192 -36.8699 193 -37.0329 194 -37.3251 195 -37.5627 196 -39.8346 197 -36.8016 E-fermi : -0.3714 XC(G=0): -7.3701 alpha+bet : -6.2189 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.9723 2.00000 2 -22.6793 2.00000 3 -22.6376 2.00000 4 -22.6143 2.00000 5 -22.6062 2.00000 6 -22.5552 2.00000 7 -22.5507 2.00000 8 -22.5201 2.00000 9 -22.4430 2.00000 10 -22.4209 2.00000 11 -22.3808 2.00000 12 -22.3780 2.00000 13 -22.3378 2.00000 14 -22.2486 2.00000 15 -22.2049 2.00000 16 -22.0871 2.00000 17 -22.0637 2.00000 18 -21.9608 2.00000 19 -21.9061 2.00000 20 -21.8761 2.00000 21 -21.8657 2.00000 22 -21.8358 2.00000 23 -21.7831 2.00000 24 -21.7209 2.00000 25 -21.4792 2.00000 26 -20.2678 2.00000 27 -19.9228 2.00000 28 -19.8710 2.00000 29 -19.8567 2.00000 30 -19.7547 2.00000 31 -19.7161 2.00000 32 -19.7091 2.00000 33 -19.6877 2.00000 34 -19.6445 2.00000 35 -19.3608 2.00000 36 -18.1553 2.00000 37 -18.0716 2.00000 38 -17.9546 2.00000 39 -17.9264 2.00000 40 -17.7285 2.00000 41 -17.2713 2.00000 42 -17.1160 2.00000 43 -17.0940 2.00000 44 -16.9616 2.00000 45 -16.8816 2.00000 46 -16.8250 2.00000 47 -16.7494 2.00000 48 -16.6694 2.00000 49 -16.5669 2.00000 50 -16.3854 2.00000 51 -16.0063 2.00000 52 -15.9313 2.00000 53 -15.8431 2.00000 54 -15.7330 2.00000 55 -15.6013 2.00000 56 -15.3464 2.00000 57 -15.2680 2.00000 58 -15.2197 2.00000 59 -15.0654 2.00000 60 -14.9847 2.00000 61 -14.9689 2.00000 62 -14.7632 2.00000 63 -14.7331 2.00000 64 -14.7006 2.00000 65 -14.4037 2.00000 66 -14.3245 2.00000 67 -14.2777 2.00000 68 -14.2016 2.00000 69 -14.1785 2.00000 70 -14.1537 2.00000 71 -14.0649 2.00000 72 -14.0106 2.00000 73 -13.9638 2.00000 74 -13.9550 2.00000 75 -13.9014 2.00000 76 -13.8400 2.00000 77 -13.6925 2.00000 78 -13.6285 2.00000 79 -13.4714 2.00000 80 -13.3599 2.00000 81 -13.0227 2.00000 82 -12.8986 2.00000 83 -12.8756 2.00000 84 -12.7533 2.00000 85 -12.6392 2.00000 86 -12.5508 2.00000 87 -12.5364 2.00000 88 -12.4813 2.00000 89 -12.4266 2.00000 90 -12.2666 2.00000 91 -12.1558 2.00000 92 -11.9899 2.00000 93 -11.9352 2.00000 94 -11.7201 2.00000 95 -11.6956 2.00000 96 -11.5975 2.00000 97 -11.4475 2.00000 98 -11.4294 2.00000 99 -11.3014 2.00000 100 -11.1815 2.00000 101 -11.1510 2.00000 102 -11.0499 2.00000 103 -11.0253 2.00000 104 -10.9811 2.00000 105 -10.9551 2.00000 106 -10.8784 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2.00000 156 -7.6477 2.00000 157 -7.6023 2.00000 158 -7.5487 2.00000 159 -7.5072 2.00000 160 -7.4037 2.00000 161 -7.3701 2.00000 162 -7.3225 2.00000 163 -7.2780 2.00000 164 -7.1934 2.00000 165 -7.1754 2.00000 166 -7.1374 2.00000 167 -7.1173 2.00000 168 -7.1026 2.00000 169 -7.0956 2.00000 170 -7.0814 2.00000 171 -7.0302 2.00000 172 -7.0088 2.00000 173 -6.9951 2.00000 174 -6.9798 2.00000 175 -6.9427 2.00000 176 -6.9134 2.00000 177 -6.8890 2.00000 178 -6.8656 2.00000 179 -6.8305 2.00000 180 -6.7994 2.00000 181 -6.7903 2.00000 182 -6.7739 2.00000 183 -6.7230 2.00000 184 -6.7172 2.00000 185 -6.6688 2.00000 186 -6.6634 2.00000 187 -6.6390 2.00000 188 -6.6173 2.00000 189 -6.5678 2.00000 190 -6.5486 2.00000 191 -6.5016 2.00000 192 -6.4565 2.00000 193 -6.4381 2.00000 194 -6.4175 2.00000 195 -6.3766 2.00000 196 -6.3597 2.00000 197 -6.3540 2.00000 198 -6.3348 2.00000 199 -6.3155 2.00000 200 -6.2689 2.00000 201 -6.2501 2.00000 202 -6.2058 2.00000 203 -6.1720 2.00000 204 -6.1570 2.00000 205 -6.1248 2.00000 206 -6.1039 2.00000 207 -6.0877 2.00000 208 -6.0737 2.00000 209 -6.0291 2.00000 210 -6.0086 2.00000 211 -5.9826 2.00000 212 -5.9737 2.00000 213 -5.9279 2.00000 214 -5.9196 2.00000 215 -5.8942 2.00000 216 -5.8863 2.00000 217 -5.8685 2.00000 218 -5.8461 2.00000 219 -5.8301 2.00000 220 -5.8039 2.00000 221 -5.7772 2.00000 222 -5.7487 2.00000 223 -5.7306 2.00000 224 -5.6867 2.00000 225 -5.6683 2.00000 226 -5.6592 2.00000 227 -5.6151 2.00000 228 -5.5945 2.00000 229 -5.5516 2.00000 230 -5.5283 2.00000 231 -5.5089 2.00000 232 -5.4948 2.00000 233 -5.4930 2.00000 234 -5.4375 2.00000 235 -5.4269 2.00000 236 -5.3758 2.00000 237 -5.3538 2.00000 238 -5.3323 2.00000 239 -5.3019 2.00000 240 -5.2835 2.00000 241 -5.2613 2.00000 242 -5.2302 2.00000 243 -5.2151 2.00000 244 -5.1841 2.00000 245 -5.1644 2.00000 246 -5.1528 2.00000 247 -5.0949 2.00000 248 -5.0823 2.00000 249 -5.0686 2.00000 250 -5.0580 2.00000 251 -5.0313 2.00000 252 -4.9874 2.00000 253 -4.9537 2.00000 254 -4.9422 2.00000 255 -4.9130 2.00000 256 -4.8921 2.00000 257 -4.8282 2.00000 258 -4.8183 2.00000 259 -4.7971 2.00000 260 -4.7614 2.00000 261 -4.7484 2.00000 262 -4.7120 2.00000 263 -4.6700 2.00000 264 -4.6216 2.00000 265 -4.6033 2.00000 266 -4.5359 2.00000 267 -4.4662 2.00000 268 -4.3777 2.00000 269 -4.3234 2.00000 270 -4.2914 2.00000 271 -4.2668 2.00000 272 -4.1287 2.00000 273 -4.1220 2.00000 274 -4.0863 2.00000 275 -4.0615 2.00000 276 -3.9727 2.00000 277 -3.9683 2.00000 278 -3.8443 2.00000 279 -3.7920 2.00000 280 -3.6834 2.00000 281 -3.5821 2.00000 282 -3.5431 2.00000 283 -3.4334 2.00000 284 -3.4171 2.00000 285 -3.4011 2.00000 286 -3.3872 2.00000 287 -3.2524 2.00000 288 -3.1137 2.00000 289 -3.0402 2.00000 290 -2.9648 2.00000 291 -2.9151 2.00000 292 -2.8825 2.00000 293 -2.8478 2.00000 294 -2.8461 2.00000 295 -2.8289 2.00000 296 -2.7923 2.00000 297 -2.7603 2.00000 298 -2.7314 2.00000 299 -2.7199 2.00000 300 -2.6568 2.00000 301 -2.6127 2.00000 302 -2.6077 2.00000 303 -2.5794 2.00000 304 -2.5385 2.00000 305 -2.4911 2.00000 306 -2.4718 2.00000 307 -2.4518 2.00000 308 -2.3672 2.00000 309 -2.3538 2.00000 310 -2.3509 2.00000 311 -2.3310 2.00000 312 -2.2994 2.00000 313 -2.2772 2.00000 314 -2.2654 2.00000 315 -2.2136 2.00000 316 -2.1985 2.00000 317 -2.1641 2.00000 318 -2.0571 2.00000 319 -1.9707 2.00000 320 -1.9177 2.00000 321 -1.8779 2.00000 322 -1.8422 2.00000 323 -1.8291 2.00000 324 -1.7930 2.00000 325 -1.7831 2.00000 326 -1.7688 2.00000 327 -1.7538 2.00000 328 -1.7239 2.00000 329 -1.6609 2.00000 330 -1.6234 2.00000 331 -1.6164 2.00000 332 -1.5398 2.00000 333 -1.5257 2.00000 334 -1.4791 2.00000 335 -1.4753 2.00000 336 -1.4500 2.00000 337 -1.4265 2.00000 338 -1.3869 2.00000 339 -1.3727 2.00000 340 -1.2977 2.00000 341 -1.1825 2.00000 342 -0.8743 2.00217 343 -0.7034 2.04063 344 -0.6241 2.07047 345 -0.5292 1.97449 346 -0.5092 1.91223 347 0.5053 -0.00000 348 0.6153 -0.00000 349 0.8052 -0.00000 350 0.8664 -0.00000 351 1.0475 -0.00000 352 1.1775 -0.00000 353 1.6268 -0.00000 354 1.6417 -0.00000 355 1.7985 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charge-density along one line pseudopotential strength for first ion, spin component: 1 10.143 13.487 -0.001 -0.002 -0.003 0.004 0.007 0.011 13.487 17.932 -0.001 -0.003 -0.005 0.006 0.009 0.015 -0.001 -0.001 -4.304 0.005 -0.003 8.421 -0.008 0.004 -0.002 -0.003 0.005 -4.290 0.002 -0.008 8.399 -0.004 -0.003 -0.005 -0.003 0.002 -4.288 0.004 -0.004 8.396 0.004 0.006 8.421 -0.008 0.004 -18.611 0.013 -0.004 0.007 0.009 -0.008 8.399 -0.004 0.013 -18.578 0.011 0.011 0.015 0.004 -0.004 8.396 -0.004 0.011 -18.570 total augmentation occupancy for first ion, spin component: 1 9.124 -4.357 -0.452 -0.029 -0.316 -0.105 -0.003 -0.070 -4.357 2.232 0.286 0.051 0.241 0.067 0.003 0.046 -0.452 0.286 1.885 -0.201 0.248 0.204 -0.039 0.035 -0.029 0.051 -0.201 1.399 0.207 -0.039 0.119 0.027 -0.316 0.241 0.248 0.207 1.529 0.035 0.027 0.131 -0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006 -0.003 0.003 -0.039 0.119 0.027 -0.007 0.011 0.003 -0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 900.29908 900.29908 900.29908 Ewald -3815.44710 79.95915 -2977.16025 -203.43573 2252.44555 1111.23086 Hartree 5995.24673 9652.26335 6519.58987 -333.43246 1150.51969 205.63005 E(xc) -2772.77326 -2774.65010 -2772.40211 1.06195 5.77525 4.85994 Local -10814.62622-18459.02870-12235.01928 564.87618 -3332.07903 -1238.00636 n-local -1260.26827 -1259.06982 -1258.11761 -7.97834 0.09338 -5.02702 augment 137.03369 139.32814 140.79729 -0.37964 2.28530 0.24883 Kinetic 11611.37200 11705.86105 11664.40727 -20.69586 -81.16593 -75.25581 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.1633386 -15.0378589 -17.6057357 0.0161127 -2.1257821 3.6804812 in kB -12.5605942 -9.8565520 -11.5396647 0.0105610 -1.3933421 2.4123683 external PRESSURE = -11.3189370 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 ----------------------------------------------------------------------------------------------- -.488E+02 -.135E+02 -.766E+02 0.524E+02 0.146E+02 0.789E+02 -.355E+01 -.114E+01 -.227E+01 -.304E-02 -.630E-03 -.236E-02 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-.435E+00 -.929E-04 -.876E-04 0.930E-04 -.144E+02 0.259E+02 0.248E+02 0.166E+02 -.274E+02 -.299E+02 -.222E+01 0.150E+01 0.507E+01 0.302E-03 -.405E-04 0.148E-03 -.398E+02 0.357E+02 0.208E+02 0.447E+02 -.386E+02 -.212E+02 -.494E+01 0.292E+01 0.464E+00 0.222E-03 -.281E-03 0.133E-03 0.562E+02 0.248E+01 0.317E+02 -.618E+02 -.432E+01 -.360E+02 0.558E+01 0.185E+01 0.430E+01 -.141E-03 -.109E-02 0.518E-03 0.920E+01 -.181E+02 0.176E+02 -.121E+02 0.199E+02 -.225E+02 0.290E+01 -.183E+01 0.486E+01 0.135E-03 0.200E-03 -.228E-03 ----------------------------------------------------------------------------------------------- 0.896E+01 0.494E+01 0.605E+02 -.624E-12 0.654E-12 0.739E-12 -.898E+01 -.498E+01 -.604E+02 -.969E-02 0.389E-02 0.481E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.61976 6.02564 11.86949 0.008797 0.028586 -0.005096 0.31524 6.69131 12.46718 0.000668 -0.012705 0.010415 0.40323 7.96524 11.88757 -0.004789 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0.006344 -0.002401 9.32838 13.02044 5.73067 -0.002953 0.001775 -0.003633 4.00990 2.71618 3.03790 -0.001145 0.006230 -0.010777 2.83474 3.46172 0.95996 0.002887 0.002565 -0.008587 5.88746 1.55455 12.04967 -0.005525 -0.001009 -0.004112 7.07857 0.87891 0.62344 -0.013364 0.010046 0.000797 11.29637 6.66390 10.34222 0.008320 0.001531 0.002422 3.76419 2.88645 12.19861 -0.004825 -0.003408 -0.007181 ----------------------------------------------------------------------------------- total drift: -0.036399 -0.042643 0.052868 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.5078208880 eV energy without entropy= -1428.5559480515 energy(sigma->0) = -1428.52386328 d Force = 0.1199805E-03[-0.191E-05, 0.242E-03] d Energy = 0.1200455E-03-0.650E-07 d Force =-0.7024081E-01[-0.706E-01,-0.698E-01] d Ewald =-0.7024104E-01 0.235E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.2938358E-03 (-0.5257994E-02) number of electron 692.0000050 magnetization augmentation part 29.5131280 magnetization free energy = -0.142850811902E+04 energy without entropy= -0.142855624095E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 2) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.9198391E-04 (-0.1193603E-03) number of electron 692.0000050 magnetization augmentation part 29.5132339 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9323 0.9323 free energy = -0.142850821101E+04 energy without entropy= -0.142855634798E+04 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 3) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) : 0.7352573E-05 (-0.3538621E-05) number of electron 692.0000050 magnetization augmentation part 29.5132339 magnetization free energy = -0.142850820365E+04 energy without entropy= -0.142855630062E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7089 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -57.1295 2 -55.2160 3 -55.2351 4 -57.1512 5 -55.0762 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11.39817 0.000322 -0.004613 -0.002283 8.85756 6.12635 12.56113 0.000472 0.000444 -0.005196 7.21851 7.47280 11.60774 -0.001142 0.001747 -0.013208 9.28418 8.58582 12.55186 -0.000933 -0.000341 -0.003717 10.28788 8.52841 0.05508 0.009531 0.009331 -0.000515 11.27853 9.50186 0.08546 -0.006069 -0.002506 -0.002003 11.25007 10.55699 12.64803 -0.005769 -0.007667 -0.004190 10.21406 10.65990 11.71950 0.005188 -0.001942 -0.000332 9.23321 9.67407 11.66538 0.013705 0.003698 -0.001516 12.61027 12.00119 0.42458 -0.006856 -0.004950 -0.011902 0.47958 12.10410 0.79746 -0.004504 -0.003602 0.006495 0.79860 12.50333 2.10143 0.001509 -0.001148 0.003266 13.23951 12.83395 2.99529 -0.003441 -0.001566 -0.001807 11.90513 12.80644 2.56729 0.000951 -0.001207 -0.000786 11.58599 12.37715 1.29556 -0.003040 -0.005299 -0.000238 12.58897 12.35112 5.28948 0.003746 0.000025 0.002680 12.64468 13.06507 6.57039 -0.001946 -0.004349 -0.003482 0.19330 0.48147 6.50465 0.004758 0.002281 -0.010784 0.67444 0.53476 5.07970 0.002678 -0.004138 -0.003274 0.61311 1.17236 7.63838 0.008453 0.004977 -0.010383 13.31724 1.00071 8.78838 0.001861 -0.002138 -0.001501 12.15465 0.23517 8.76470 -0.011495 -0.000161 0.000971 11.82247 12.92303 7.67630 -0.002872 0.001593 -0.002565 11.46098 0.33903 10.06015 0.009361 0.007822 -0.012435 0.04898 1.49517 10.20207 -0.008649 -0.009592 -0.006440 11.92875 1.50452 12.21702 -0.005524 0.006015 0.008016 10.57969 1.51379 12.61729 -0.008306 -0.002473 -0.007300 10.21563 1.95623 0.41682 0.000415 -0.004027 0.000289 11.18918 2.42169 1.30212 -0.003333 -0.001956 -0.004513 12.53322 2.39307 0.92523 0.008108 -0.002993 0.003864 12.90520 1.92533 13.13919 -0.002165 0.001779 -0.000536 9.79809 3.40798 3.06405 0.003333 -0.004529 -0.006850 8.85052 4.05119 2.26061 -0.001748 -0.001358 -0.003865 7.78271 4.73069 2.85132 -0.001297 -0.000737 0.006748 7.65436 4.77105 4.23740 -0.002564 0.002557 0.002810 8.59797 4.11227 5.03835 -0.005563 0.002741 -0.001691 9.65964 3.42882 4.45991 -0.002006 0.001882 -0.011613 5.42381 5.39444 5.40500 0.004092 -0.000382 -0.008074 5.15206 6.53338 6.35416 -0.002708 -0.007023 -0.016598 6.26144 7.38740 6.34291 0.005823 0.002776 -0.006176 7.20257 6.90106 5.31240 -0.005945 0.000730 0.002475 6.41153 8.46537 7.21125 -0.001082 -0.003397 -0.006357 5.34410 8.66993 8.07266 0.004524 0.004787 0.003523 4.18957 7.88588 8.03333 -0.006696 0.000437 0.008978 4.06097 6.78424 7.18554 -0.005838 -0.003239 0.000949 3.18951 8.50827 8.94519 0.001796 0.003507 0.009466 5.14859 9.76775 9.04792 0.000710 -0.000387 0.002209 3.09022 10.79608 10.01991 -0.010839 0.002799 0.006666 1.72689 10.94996 9.74799 -0.007626 -0.013901 -0.001846 1.05782 12.11834 10.09928 0.001195 0.003235 0.004060 1.76376 13.19691 10.63862 0.004129 -0.000586 0.005021 3.09351 13.00162 11.02477 0.010990 -0.000327 0.006372 3.75077 11.80497 10.74215 0.000754 -0.013046 0.000928 1.50102 3.64598 10.05622 0.003557 0.001870 -0.007062 0.10038 3.06802 10.20715 -0.008185 0.003187 0.006104 12.57756 3.62687 9.21855 0.004807 -0.007148 0.008030 12.97784 4.33676 8.13922 0.000785 -0.001479 -0.011395 0.91550 4.53155 7.86373 0.007079 -0.006370 -0.000783 1.87051 4.18925 8.75817 -0.000472 -0.001191 -0.006246 11.09137 5.89798 7.92754 0.002319 -0.006452 -0.009147 10.88790 7.02381 7.01289 0.000958 -0.004519 0.012884 11.53402 6.73795 5.80113 -0.006187 -0.005458 0.004856 12.31853 5.49303 5.98841 0.000790 -0.004565 -0.005426 11.41294 7.56311 4.68650 0.001481 -0.005735 0.007830 10.65643 8.70930 4.90350 0.002849 0.007886 -0.013606 10.13356 9.04237 6.15509 0.002499 0.002897 -0.002418 10.20723 8.20683 7.25645 0.001018 0.007702 -0.007381 9.35936 10.29058 6.03037 -0.004170 -0.002418 0.009067 10.12603 9.69233 3.92467 0.000801 0.003318 0.005859 8.64530 11.71874 4.14638 0.000566 0.003322 0.004984 7.85076 11.60326 3.00222 0.001064 -0.003860 0.004510 7.05777 12.67407 2.59162 -0.008432 0.006252 -0.002841 7.03061 0.39007 3.33893 0.001014 0.008373 -0.000107 7.87037 0.51805 4.45033 -0.004079 0.011714 0.000591 8.69621 12.92841 4.84983 0.000756 0.005848 0.003187 5.58648 1.74531 1.94210 -0.007305 0.005403 -0.003855 4.39662 2.47061 2.04740 0.005020 0.003211 0.003469 3.75493 2.88091 0.88222 0.005493 -0.001457 -0.000374 4.28253 2.56132 13.09808 -0.006681 -0.000395 -0.000536 5.46796 1.83065 13.01739 -0.005108 0.000871 -0.001067 6.14060 1.42867 0.69968 -0.005739 0.006064 0.002284 12.08125 6.91743 10.95141 -0.000521 -0.011247 0.003161 3.41814 8.49722 1.83599 -0.001832 0.002804 0.005344 6.19034 2.16378 8.83601 0.005582 0.008283 0.011215 8.42316 7.46477 12.35701 0.002124 -0.002562 -0.003433 13.42068 13.04832 4.39382 0.005681 0.002166 -0.002990 12.28425 1.08812 10.90099 0.003086 0.005064 0.008683 6.73188 5.65052 4.89211 -0.004172 -0.007349 -0.004150 3.79281 9.67321 9.48511 -0.006291 -0.002003 0.004366 12.05787 5.06091 7.33267 -0.004461 -0.004501 -0.002810 9.33727 10.60263 4.66793 0.005551 -0.004183 0.001777 3.81557 11.10850 6.71927 -0.000264 -0.002322 -0.016549 12.19397 4.90475 12.11623 0.003092 -0.003450 0.006458 12.55142 9.01766 10.06906 0.007194 -0.007752 0.004888 3.11634 6.24900 2.44634 -0.004509 0.007705 0.003129 3.34547 10.49458 0.60065 0.001259 0.006959 -0.006177 12.28180 11.50023 12.64143 -0.000146 0.000284 0.003062 7.76856 1.06224 10.18515 -0.002021 -0.004432 0.011542 4.80576 3.84259 7.97777 -0.005860 0.005319 -0.003949 9.77451 5.76507 13.28082 0.008212 -0.001656 0.005750 6.50482 8.44236 11.39874 0.008554 0.005418 -0.005899 10.94518 2.79409 2.61562 0.001838 -0.000706 -0.000300 11.97774 11.31843 5.04856 0.000639 0.007398 -0.000748 1.50350 1.27136 4.57733 -0.004881 -0.012999 0.000442 10.38780 13.34190 10.31253 -0.004036 -0.001750 0.001776 2.26152 3.72235 11.02768 0.003079 -0.007671 -0.001413 1.23335 1.01527 10.84076 -0.002112 0.002875 0.001149 4.72498 4.44467 5.11836 0.001016 0.005316 -0.000448 8.19934 7.45891 4.87406 -0.005339 -0.007058 0.001242 2.05033 8.10835 9.15694 0.006201 -0.003416 0.003467 5.96103 10.60905 9.38523 -0.004154 -0.001878 -0.003849 6.20428 1.46189 3.14606 0.005217 0.005127 0.005801 10.53850 5.69354 9.00685 0.000681 -0.002902 0.010253 13.07199 4.93175 5.21248 -0.005441 -0.008411 -0.001038 8.80274 10.90894 6.93457 0.003946 -0.003700 -0.001864 10.26810 9.71138 2.71686 0.005697 -0.001354 -0.000256 1.36972 9.91430 11.91400 0.005641 0.004470 0.002124 1.06043 5.27144 0.47155 -0.002416 0.001879 0.000963 5.25227 10.37183 2.41023 0.000734 -0.001965 -0.005809 5.41029 11.63204 4.54336 0.014606 0.007908 -0.006817 2.24228 9.22011 6.19102 -0.001248 0.007705 0.006722 2.09728 7.94835 4.06059 -0.011918 -0.001813 0.007102 6.53114 11.57981 6.69964 -0.005615 0.015343 0.005345 7.51900 0.10097 7.70541 0.011149 0.001260 0.010427 3.60861 1.73917 8.49944 0.008208 -0.001749 0.003372 2.61544 13.16238 7.49847 0.002963 0.004716 0.003113 5.38427 6.21305 9.68875 0.007072 0.001718 -0.001665 8.94775 3.31718 11.85905 -0.007845 0.007753 0.001420 10.31100 7.72069 0.77843 -0.006633 -0.007752 -0.004430 12.05374 9.45787 0.84922 -0.009015 -0.005498 -0.000594 10.17111 11.50852 11.03935 0.003219 -0.005143 -0.000919 8.43085 9.76410 10.93410 0.002735 -0.004060 -0.010906 1.27806 11.84851 0.10110 -0.003479 -0.006187 -0.003651 1.84100 12.53989 2.41941 0.003841 -0.001717 -0.004492 11.10747 13.09631 3.25082 0.003930 0.002678 -0.004505 10.54642 12.30516 0.97965 -0.003310 -0.000176 -0.000719 1.47593 1.83557 7.60706 0.010664 0.004359 -0.005720 10.96046 12.25441 7.70792 -0.004318 -0.001346 0.004700 9.81310 1.13963 11.94088 0.003567 0.000755 0.003931 9.16798 1.91492 0.71390 0.007908 -0.002744 0.000094 13.29100 2.71373 1.64175 0.007052 -0.003554 0.000447 0.49219 1.85647 12.88277 -0.001422 -0.001960 -0.002706 8.98210 4.08966 1.18291 0.005607 -0.002748 -0.007220 7.06462 5.26645 2.22853 0.004092 -0.004789 -0.002272 8.50728 4.16150 6.12586 -0.004772 0.001216 0.000601 10.41020 2.92554 5.07139 -0.001462 0.001833 -0.001794 7.28506 9.11685 7.21861 0.000195 0.000360 -0.000774 3.16617 6.16642 7.16901 -0.011664 -0.005360 -0.001660 1.15288 10.14862 9.29025 -0.005779 -0.002887 -0.000318 13.45939 12.17548 9.93894 -0.001897 -0.000176 0.001371 3.58864 0.33473 11.53735 0.002803 0.005552 0.003675 4.79131 11.68582 11.03148 -0.005894 -0.002740 0.004345 13.23928 3.40076 11.21681 0.000892 0.004013 0.002467 11.52097 3.45766 9.41914 -0.013560 -0.001138 0.003622 1.18839 5.01197 6.92372 0.002010 -0.006428 0.001456 2.92252 4.40985 8.58170 -0.002343 -0.008828 -0.000026 11.84741 7.31348 3.71797 -0.004623 0.000011 0.000057 9.75576 8.45381 8.21778 0.004016 -0.009048 -0.001734 7.82941 10.66339 2.45073 -0.005716 0.008732 0.005217 6.40239 12.55911 1.72966 -0.003250 0.007741 0.002686 7.85627 1.45545 5.00237 0.002525 0.005139 -0.000993 9.32842 13.02020 5.73060 0.000040 0.004164 0.001229 4.00982 2.71647 3.03756 -0.001516 0.006674 -0.006773 2.83458 3.46206 0.95972 0.005015 0.000708 -0.007576 5.88737 1.55448 12.04973 -0.006822 -0.000606 -0.001516 7.07836 0.87910 0.62352 -0.013329 0.010329 0.000566 11.29667 6.66406 10.34223 0.004825 0.000269 -0.000148 3.76395 2.88631 12.19862 -0.005964 -0.002585 -0.010199 ----------------------------------------------------------------------------------- total drift: -0.035965 -0.041762 0.049804 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1428.5082036542 eV energy without entropy= -1428.5563006187 energy(sigma->0) = -1428.52423598 d Force = 0.3818799E-03[ 0.246E-03, 0.518E-03] d Energy = 0.3827662E-03-0.886E-06 d Force = 0.2420489E+00[ 0.242E+00, 0.243E+00] d Ewald = 0.2420498E+00-0.942E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000383 1 .order -0.000382 -0.000518 -0.000246 (g-gl).g = 0.195E-02 g.g = 0.184E-02 gl.gl = 0.322E-02 g(Force) = 0.184E-02 g(Stress)= 0.000E+00 ortho =-0.109E-04 gamma = 0.60452 trial = 0.28251 opt step = 0.53820 (harmonic = 0.53820) maximal distance =0.00113580 next E = -1428.508314 (d E = -0.00049) -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation volume of typ 1: 8.6 % volume of typ 2: 0.7 % volume of typ 3: 1.7 % volume of typ 4: 0.3 % total charge # of ion s p d tot ------------------------------------------ 1 0.697 1.453 0.093 2.243 2 0.700 1.506 0.037 2.244 3 0.699 1.498 0.037 2.234 4 0.696 1.442 0.092 2.230 5 0.699 1.491 0.033 2.223 6 0.699 1.507 0.038 2.244 7 0.699 1.506 0.037 2.243 8 0.696 1.489 0.033 2.218 9 0.697 1.443 0.091 2.231 10 0.698 1.441 0.090 2.230 11 0.682 1.489 0.047 2.218 12 0.696 1.494 0.033 2.223 13 0.692 1.510 0.032 2.234 14 0.688 1.455 0.056 2.199 15 0.695 1.510 0.032 2.237 16 0.696 1.499 0.033 2.228 17 0.688 1.458 0.055 2.201 18 0.696 1.503 0.032 2.231 19 0.695 1.494 0.032 2.222 20 0.683 1.487 0.046 2.216 21 0.697 1.501 0.033 2.231 22 0.699 1.513 0.033 2.245 23 0.698 1.444 0.091 2.232 24 0.699 1.505 0.037 2.241 25 0.700 1.510 0.038 2.248 26 0.698 1.451 0.092 2.240 27 0.696 1.491 0.033 2.220 28 0.700 1.507 0.038 2.244 29 0.701 1.510 0.038 2.249 30 0.697 1.490 0.033 2.220 31 0.698 1.448 0.091 2.236 32 0.696 1.442 0.090 2.228 33 0.682 1.478 0.046 2.206 34 0.696 1.501 0.033 2.230 35 0.697 1.508 0.033 2.238 36 0.689 1.453 0.054 2.195 37 0.698 1.506 0.032 2.235 38 0.694 1.495 0.032 2.222 39 0.689 1.450 0.055 2.194 40 0.694 1.499 0.031 2.224 41 0.694 1.488 0.032 2.215 42 0.682 1.485 0.046 2.213 43 0.699 1.501 0.033 2.233 44 0.698 1.512 0.033 2.243 45 0.700 1.455 0.092 2.247 46 0.701 1.520 0.039 2.260 47 0.697 1.498 0.037 2.232 48 0.695 1.433 0.090 2.218 49 0.695 1.491 0.033 2.219 50 0.698 1.494 0.037 2.229 51 0.703 1.519 0.039 2.261 52 0.697 1.496 0.033 2.226 53 0.696 1.459 0.093 2.248 54 0.657 1.366 0.059 2.082 55 0.680 1.473 0.045 2.198 56 0.695 1.497 0.032 2.223 57 0.693 1.506 0.032 2.232 58 0.686 1.452 0.054 2.193 59 0.695 1.502 0.032 2.229 60 0.694 1.494 0.032 2.221 61 0.686 1.447 0.055 2.189 62 0.693 1.506 0.031 2.230 63 0.697 1.488 0.033 2.218 64 0.680 1.484 0.046 2.210 65 0.696 1.493 0.033 2.222 66 0.694 1.505 0.032 2.231 67 0.696 1.433 0.090 2.219 68 0.697 1.494 0.036 2.227 69 0.700 1.509 0.038 2.247 70 0.700 1.452 0.092 2.245 71 0.697 1.495 0.033 2.224 72 0.702 1.512 0.038 2.252 73 0.699 1.506 0.037 2.242 74 0.695 1.484 0.033 2.212 75 0.695 1.437 0.089 2.221 76 0.697 1.444 0.091 2.232 77 0.681 1.479 0.045 2.205 78 0.697 1.503 0.033 2.233 79 0.695 1.511 0.033 2.238 80 0.685 1.446 0.054 2.185 81 0.695 1.502 0.032 2.229 82 0.695 1.491 0.032 2.218 83 0.703 1.434 0.076 2.214 84 0.674 1.495 0.031 2.201 85 0.696 1.479 0.031 2.206 86 0.683 1.485 0.047 2.216 87 0.702 1.480 0.033 2.216 88 0.704 1.502 0.031 2.238 89 0.700 1.444 0.090 2.235 90 0.700 1.519 0.039 2.258 91 0.698 1.506 0.037 2.241 92 0.698 1.436 0.090 2.224 93 0.695 1.488 0.033 2.215 94 0.701 1.503 0.037 2.241 95 0.703 1.514 0.038 2.255 96 0.697 1.497 0.033 2.227 97 0.698 1.451 0.091 2.240 98 0.699 1.444 0.092 2.235 99 0.682 1.494 0.047 2.223 100 0.695 1.494 0.033 2.221 101 0.692 1.506 0.032 2.229 102 0.688 1.455 0.057 2.200 103 0.698 1.511 0.032 2.241 104 0.697 1.502 0.033 2.232 105 0.688 1.453 0.055 2.196 106 0.697 1.502 0.032 2.230 107 0.696 1.487 0.033 2.216 108 0.696 1.499 0.033 2.227 109 0.695 1.492 0.033 2.221 110 0.693 1.508 0.032 2.233 111 0.973 2.267 0.027 3.267 112 0.967 2.229 0.032 3.227 113 0.966 2.234 0.032 3.232 114 0.965 2.224 0.031 3.220 115 0.966 2.231 0.032 3.229 116 0.961 2.219 0.030 3.209 117 0.965 2.234 0.032 3.231 118 0.964 2.220 0.031 3.214 119 0.966 2.228 0.031 3.226 120 0.966 2.245 0.033 3.244 121 1.244 2.931 0.022 4.196 122 1.277 2.880 0.023 4.181 123 1.276 2.876 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 2.911 0.021 4.180 127 1.282 2.869 0.025 4.175 128 1.278 2.883 0.024 4.184 129 1.280 2.877 0.024 4.181 130 1.279 2.874 0.024 4.176 131 1.245 2.923 0.022 4.189 132 1.276 2.887 0.023 4.186 133 1.280 2.869 0.024 4.173 134 1.277 2.885 0.023 4.186 135 1.278 2.867 0.022 4.167 136 1.251 2.903 0.019 4.173 137 1.281 2.870 0.025 4.175 138 1.276 2.886 0.023 4.185 139 1.276 2.879 0.023 4.178 140 1.281 2.875 0.024 4.180 141 1.248 2.926 0.023 4.196 142 1.274 2.888 0.023 4.185 143 1.281 2.869 0.024 4.174 144 1.276 2.879 0.023 4.178 145 1.280 2.880 0.024 4.184 146 0.162 0.002 0.000 0.165 147 0.162 0.002 0.000 0.164 148 0.165 0.002 0.000 0.167 149 0.164 0.002 0.000 0.166 150 0.164 0.002 0.000 0.167 151 0.165 0.002 0.000 0.167 152 0.164 0.002 0.000 0.166 153 0.164 0.002 0.000 0.167 154 0.165 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 0.166 167 0.161 0.002 0.000 0.163 168 0.162 0.002 0.000 0.165 169 0.165 0.002 0.000 0.167 170 0.163 0.002 0.000 0.166 171 0.164 0.002 0.000 0.166 172 0.164 0.002 0.000 0.166 173 0.164 0.002 0.000 0.166 174 0.165 0.002 0.000 0.167 175 0.164 0.002 0.000 0.166 176 0.162 0.002 0.000 0.164 177 0.164 0.002 0.000 0.166 178 0.163 0.002 0.000 0.166 179 0.167 0.002 0.000 0.169 180 0.163 0.002 0.000 0.166 181 0.164 0.002 0.000 0.166 182 0.159 0.002 0.000 0.161 183 0.163 0.002 0.000 0.166 184 0.164 0.002 0.000 0.166 185 0.162 0.002 0.000 0.164 186 0.162 0.002 0.000 0.164 187 0.162 0.002 0.000 0.164 188 0.164 0.002 0.000 0.166 189 0.164 0.002 0.000 0.166 190 0.164 0.002 0.000 0.167 191 0.165 0.002 0.000 0.168 192 0.162 0.002 0.000 0.164 193 0.165 0.002 0.000 0.168 194 0.166 0.002 0.000 0.169 195 0.165 0.002 0.000 0.167 196 0.153 0.004 0.000 0.157 197 0.164 0.002 0.000 0.166 -------------------------------------------------- tot 126.36 257.80 6.08 390.24 total amount of memory used by VASP MPI-rank0 226629. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 25698. 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): 2090.356 User time (sec): 1589.320 System time (sec): 501.036 Elapsed time (sec): 2096.367 Maximum memory used (kb): 598488. Average memory used (kb): N/A Minor page faults: 567045 Major page faults: 0 Voluntary context switches: 35894