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 2025.07.24 07:13:38 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 = Optical_PFA_12_geofrom997 PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 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 = .TRUE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 0.72 0.73 0.32 NPAR = 4 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE F 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 F 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 = 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 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 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 F 08Apr2002 : energy of atom 2 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (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: Optical_PFA_12_geofrom997 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 0.938 0.367 0.234- 61 1.36 62 1.38 3 1.57 2 1.57 2 0.848 0.438 0.219- 64 1.36 63 1.39 1 1.57 9 1.60 3 0.998 0.326 0.145- 65 1.35 66 1.37 4 1.55 1 1.57 4 0.942 0.256 0.075- 193 1.10 67 1.38 181 1.40 3 1.55 5 0.072 0.233 0.950- 70 1.34 68 1.35 69 1.36 181 1.38 6 0.037 0.601 0.129- 71 1.36 72 1.36 8 1.53 7 1.57 7 0.109 0.692 0.136- 74 1.35 73 1.37 6 1.57 14 1.58 8 0.927 0.615 0.150- 76 1.37 75 1.37 6 1.53 9 1.60 9 0.845 0.530 0.145- 182 1.27 77 1.47 2 1.60 8 1.60 10 0.857 0.864 0.134- 78 1.31 79 1.31 80 1.33 175 1.35 11 0.284 0.837 0.322- 82 1.35 81 1.36 13 1.54 12 1.59 12 0.398 0.856 0.302- 84 1.34 83 1.36 19 1.56 11 1.59 13 0.241 0.780 0.234- 85 1.36 86 1.37 11 1.54 14 1.56 14 0.133 0.738 0.240- 87 1.36 183 1.38 13 1.56 7 1.58 15 0.076 0.664 0.396- 88 1.35 90 1.35 89 1.35 183 1.37 16 0.643 0.899 0.296- 91 1.30 92 1.31 18 1.53 17 0.651 0.100 0.184- 94 1.31 98 1.32 18 0.560 0.954 0.348- 96 1.35 95 1.37 16 1.53 19 1.56 19 0.449 0.958 0.319- 97 1.33 93 1.35 18 1.56 12 1.56 20 0.287 0.146 0.245- 184 1.22 100 1.32 99 1.33 21 0.483 0.594 0.942- 101 1.37 23 1.38 53 1.54 22 0.356 0.725 0.944- 104 1.31 51 1.38 53 1.52 23 0.569 0.637 0.975- 157 1.35 21 1.38 58 1.53 24 0.567 0.829 0.977- 107 1.34 56 1.44 58 1.50 25 0.785 0.066 0.954- 185 1.16 110 1.32 108 1.33 26 0.493 0.734 0.615- 112 1.34 111 1.34 28 1.60 27 1.62 27 0.603 0.778 0.631- 114 1.35 179 1.36 59 1.55 26 1.62 28 0.437 0.775 0.711- 102 1.38 163 1.43 29 1.53 26 1.60 29 0.349 0.801 0.777- 115 1.35 51 1.44 28 1.53 30 0.133 0.845 0.731- 188 1.33 39 1.46 38 1.47 31 0.275 0.014 0.594- 122 1.35 121 1.37 33 1.62 32 1.68 32 0.230 0.900 0.574- 123 1.35 124 1.36 39 1.59 31 1.68 33 0.323 0.086 0.677- 126 1.33 125 1.40 34 1.53 31 1.62 34 0.429 0.063 0.707- 127 1.31 187 1.31 33 1.53 35 0.541 0.112 0.578- 128 1.32 130 1.32 129 1.33 187 1.43 36 0.033 0.954 0.850- 131 1.34 132 1.36 186 1.37 38 1.57 37 0.922 0.688 0.633- 134 1.34 133 1.35 120 1.35 44 1.54 38 0.078 0.938 0.745- 135 1.38 136 1.38 30 1.47 36 1.57 39 0.173 0.818 0.635- 119 1.35 116 1.38 30 1.46 32 1.59 40 0.127 0.707 0.844- 138 1.33 139 1.33 140 1.35 188 1.38 41 0.738 0.521 0.778- 142 1.35 141 1.35 42 1.58 43 1.59 42 0.733 0.414 0.822- 144 1.34 143 1.37 49 1.52 41 1.58 43 0.806 0.544 0.685- 146 1.35 145 1.36 44 1.54 41 1.59 44 0.879 0.625 0.717- 147 1.37 189 1.39 43 1.54 37 1.54 45 0.990 0.492 0.790- 148 1.33 149 1.34 150 1.34 189 1.38 46 0.506 0.313 0.992- 152 1.33 151 1.37 47 1.53 48 1.56 47 0.473 0.378 0.078- 154 1.29 153 1.29 46 1.53 48 0.608 0.337 0.945- 155 1.35 156 1.38 49 1.54 46 1.56 49 0.626 0.390 0.847- 190 1.28 42 1.52 48 1.54 50 0.589 0.363 0.673- 160 1.30 159 1.32 158 1.34 190 1.51 51 0.360 0.805 0.882- 22 1.38 29 1.44 52 1.52 52 0.378 0.911 0.916- 194 1.10 117 1.38 51 1.52 57 1.54 53 0.374 0.618 0.918- 165 1.40 22 1.52 21 1.54 54 1.63 54 0.311 0.526 0.962- 103 1.33 191 1.38 167 1.38 53 1.63 55 0.278 0.402 0.829- 169 1.33 170 1.34 168 1.34 191 1.41 56 0.501 0.857 0.055- 161 1.37 171 1.42 24 1.44 57 1.60 57 0.419 0.934 0.020- 173 1.34 174 1.38 52 1.54 56 1.60 58 0.621 0.734 0.997- 106 1.36 176 1.39 24 1.50 23 1.53 59 0.644 0.800 0.735- 177 1.34 113 1.34 192 1.38 27 1.55 60 0.752 0.943 0.720- 109 1.32 180 1.35 178 1.36 192 1.38 61 0.002 0.409 0.299- 1 1.36 62 0.900 0.285 0.281- 1 1.38 63 0.773 0.378 0.185- 2 1.39 64 0.822 0.470 0.310- 2 1.36 65 0.031 0.401 0.087- 3 1.35 66 0.078 0.280 0.185- 3 1.37 67 0.945 0.163 0.116- 4 1.38 68 0.143 0.292 0.987- 5 1.35 69 0.072 0.241 0.850- 5 1.36 70 0.095 0.140 0.975- 5 1.34 71 0.045 0.573 0.033- 6 1.36 72 0.078 0.532 0.188- 6 1.36 73 0.195 0.649 0.105- 7 1.37 74 0.083 0.763 0.071- 7 1.35 75 0.921 0.659 0.241- 8 1.37 76 0.900 0.679 0.078- 8 1.37 77 0.866 0.484 0.049- 9 1.47 78 0.817 0.803 0.197- 10 1.31 79 0.834 0.838 0.044- 10 1.31 80 0.954 0.876 0.143- 10 1.33 81 0.272 0.775 0.399- 11 1.36 82 0.237 0.924 0.334- 11 1.35 83 0.453 0.784 0.344- 12 1.36 84 0.406 0.851 0.204- 12 1.34 85 0.236 0.842 0.156- 13 1.36 86 0.307 0.705 0.221- 13 1.37 87 0.075 0.817 0.258- 14 1.36 88 0.038 0.753 0.419- 15 1.35 89 0.143 0.636 0.465- 15 1.35 90 0.002 0.598 0.396- 15 1.35 91 0.643 0.804 0.290- 16 1.30 92 0.729 0.935 0.321- 16 1.31 93 0.443 0.014 0.237- 19 1.35 94 0.644 0.101 0.087- 17 1.31 95 0.560 0.912 0.440- 18 1.37 96 0.589 0.048 0.354- 18 1.35 97 0.402 0.008 0.390- 19 1.33 98 0.605 0.181 0.214- 17 1.32 99 0.353 0.178 0.181- 20 1.33 100 0.222 0.090 0.198- 20 1.32 101 0.495 0.494 0.937- 21 1.37 102 0.491 0.721 0.777- 28 1.38 103 0.214 0.536 0.971- 54 1.33 104 0.332 0.743 0.036- 22 1.31 105 0.551 0.588 0.287- 172 1.52 106 0.708 0.737 0.948- 58 1.36 107 0.622 0.905 0.948- 24 1.34 108 0.724 0.111 0.891- 25 1.33 109 0.829 0.959 0.777- 60 1.32 110 0.869 0.117 0.952- 25 1.32 111 0.464 0.770 0.528- 26 1.34 112 0.496 0.636 0.610- 26 1.34 113 0.589 0.862 0.789- 59 1.34 114 0.665 0.716 0.583- 27 1.35 115 0.305 0.884 0.744- 29 1.35 116 0.234 0.738 0.646- 39 1.38 117 0.298 0.972 0.901- 52 1.38 118 0.199 0.489 0.589- 137 1.43 119 0.101 0.787 0.573- 39 1.35 120 0.973 0.758 0.682- 37 1.35 121 0.361 0.004 0.543- 31 1.37 122 0.212 0.073 0.545- 31 1.35 123 0.170 0.917 0.497- 32 1.35 124 0.311 0.850 0.544- 32 1.36 125 0.332 0.172 0.621- 33 1.40 126 0.274 0.110 0.758- 33 1.33 127 0.450 0.084 0.799- 34 1.31 128 0.501 0.098 0.491- 35 1.32 129 0.638 0.099 0.573- 35 1.33 130 0.515 0.202 0.605- 35 1.32 131 0.989 0.043 0.848- 36 1.34 132 0.964 0.886 0.873- 36 1.36 133 0.855 0.735 0.577- 37 1.35 134 0.981 0.634 0.575- 37 1.34 135 0.004 0.944 0.676- 38 1.38 136 0.136 0.019 0.725- 38 1.38 137 0.117 0.453 0.534- 118 1.43 138 0.034 0.714 0.871- 40 1.33 139 0.181 0.691 0.924- 40 1.33 140 0.140 0.633 0.778- 40 1.35 141 0.646 0.551 0.753- 41 1.35 142 0.765 0.575 0.857- 41 1.35 143 0.770 0.343 0.761- 42 1.37 144 0.787 0.412 0.905- 42 1.34 145 0.858 0.466 0.651- 43 1.36 146 0.751 0.573 0.607- 43 1.35 147 0.837 0.699 0.772- 44 1.37 148 0.041 0.498 0.873- 45 1.33 149 0.047 0.471 0.712- 45 1.34 150 0.928 0.416 0.802- 45 1.34 151 0.517 0.224 0.039- 46 1.37 152 0.442 0.302 0.920- 46 1.33 153 0.396 0.351 0.127- 47 1.29 154 0.531 0.438 0.124- 47 1.29 155 0.668 0.367 0.019- 48 1.35 156 0.640 0.246 0.914- 48 1.38 157 0.637 0.567 0.995- 23 1.35 158 0.634 0.277 0.686- 50 1.34 159 0.649 0.425 0.629- 50 1.32 160 0.506 0.360 0.625- 50 1.30 161 0.477 0.768 0.096- 56 1.37 162 0.074 0.960 0.014- 186 1.46 163 0.462 0.874 0.688- 28 1.43 164 0.325 0.156 0.969- 165 0.347 0.614 0.819- 53 1.40 166 0.481 0.509 0.748- 167 0.347 0.514 0.057- 54 1.38 168 0.313 0.432 0.742- 55 1.34 169 0.183 0.423 0.833- 55 1.33 170 0.287 0.304 0.834- 55 1.34 171 0.563 0.909 0.123- 56 1.42 172 0.472 0.605 0.209- 105 1.52 173 0.344 0.961 0.079- 57 1.34 174 0.476 0.017 0.007- 57 1.38 175 0.818 0.952 0.157- 10 1.35 176 0.649 0.730 0.096- 58 1.39 177 0.660 0.716 0.784- 59 1.34 178 0.679 0.007 0.746- 60 1.36 179 0.614 0.867 0.586- 27 1.36 180 0.774 0.962 0.624- 60 1.35 181 0.978 0.259 0.978- 5 1.38 4 1.40 182 0.761 0.571 0.151- 9 1.27 183 0.125 0.662 0.308- 15 1.37 14 1.38 184 0.287 0.165 0.333- 20 1.22 185 0.770 0.995 0.998- 25 1.16 186 0.111 0.949 0.914- 36 1.37 162 1.46 187 0.506 0.045 0.651- 34 1.31 35 1.43 188 0.164 0.795 0.810- 30 1.33 40 1.38 189 0.949 0.585 0.780- 45 1.38 44 1.39 190 0.560 0.387 0.779- 49 1.28 50 1.51 191 0.331 0.441 0.910- 54 1.38 55 1.41 192 0.736 0.843 0.727- 59 1.38 60 1.38 193 0.865 0.279 0.067- 4 1.10 194 0.438 0.938 0.870- 52 1.10 LATTYP: Found a simple cubic cell. ALAT = 13.5759772400 Lattice vectors: A1 = ( 13.5759772400, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 13.5759772400, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 13.5759772400) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 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 : 2502.1498 direct lattice vectors reciprocal lattice vectors 13.575977240 0.000000000 0.000000000 0.073659522 0.000000000 0.000000000 0.000000000 13.575977240 0.000000000 0.000000000 0.073659522 0.000000000 0.000000000 0.000000000 13.575977240 0.000000000 0.000000000 0.073659522 length of vectors 13.575977240 13.575977240 13.575977240 0.073659522 0.073659522 0.073659522 position of ions in fractional coordinates (direct lattice) 0.937803280 0.366706640 0.234434560 0.848022410 0.438359840 0.218515430 0.998006530 0.326427960 0.144542490 0.942268860 0.255907240 0.074736690 0.071928460 0.232826590 0.949668650 0.036982460 0.601165900 0.128592030 0.108695530 0.691636370 0.136257300 0.927460070 0.615048730 0.150099840 0.845150590 0.530466620 0.145013140 0.857160730 0.863950570 0.133847790 0.284142000 0.836864330 0.321947800 0.397861110 0.856271890 0.302410800 0.240533200 0.779678080 0.234175070 0.133229430 0.737988800 0.239949670 0.076445950 0.664241040 0.396050010 0.643262300 0.899271590 0.295616690 0.651336670 0.099910060 0.183608160 0.559620980 0.953727320 0.348363660 0.448804570 0.957871610 0.319261820 0.287151060 0.145809910 0.244957330 0.482910530 0.594461380 0.941510470 0.355721140 0.724865650 0.944420050 0.569394250 0.636738750 0.974739530 0.566831530 0.828608290 0.977004310 0.785489870 0.066353660 0.953898540 0.492845900 0.734362380 0.615253120 0.603182420 0.778180270 0.630502830 0.436506320 0.774676990 0.710514080 0.349434600 0.800841180 0.776655610 0.133208280 0.845255340 0.731476620 0.274951530 0.013877860 0.594456570 0.230126750 0.900005190 0.574282650 0.322889230 0.086015380 0.676881830 0.428790200 0.062959890 0.707246480 0.540592090 0.111872220 0.578231220 0.033109430 0.954325020 0.850168310 0.922492680 0.687799260 0.633243200 0.078268790 0.937634680 0.745001800 0.172781640 0.817555440 0.635060890 0.127205810 0.706725230 0.843553970 0.738010960 0.521266590 0.777640130 0.732588080 0.414102630 0.821836130 0.805728910 0.544339290 0.685010970 0.878840240 0.624835330 0.717393170 0.990058490 0.492166170 0.789521680 0.506281600 0.312863150 0.992423010 0.473201340 0.377562730 0.078332050 0.608341270 0.337048420 0.945083220 0.625768810 0.390267200 0.846618790 0.588516810 0.363400580 0.673412720 0.359786320 0.805332500 0.882261170 0.377781630 0.910776710 0.916492600 0.374487800 0.617855190 0.918139480 0.311121120 0.525985900 0.962164810 0.277884030 0.401570310 0.829425930 0.501113750 0.857203110 0.055398330 0.418945970 0.934130880 0.019970840 0.621020430 0.734460150 0.997436200 0.644279520 0.800455310 0.735070300 0.751905280 0.943122200 0.720066880 0.001824700 0.409006720 0.298741670 0.899753690 0.284737400 0.281089790 0.773289110 0.377609710 0.184820620 0.822087790 0.470088080 0.310299460 0.030556420 0.400676870 0.086562910 0.078295090 0.280412580 0.185245330 0.945483590 0.162969770 0.116052150 0.143048010 0.291919470 0.986699800 0.072432260 0.241083550 0.850172250 0.094531240 0.140496850 0.975476070 0.045145190 0.573477830 0.032837290 0.077689170 0.531733690 0.187989830 0.194647180 0.649181860 0.105070440 0.082652420 0.762520990 0.071046710 0.921316470 0.659214110 0.240558000 0.899570330 0.678937760 0.077508550 0.865633200 0.483527180 0.049450310 0.816913440 0.802661230 0.196631270 0.833811360 0.837912690 0.043543710 0.954117900 0.876276780 0.143260850 0.271592350 0.774843950 0.399352920 0.237048300 0.923992660 0.333898450 0.453134180 0.784440800 0.344461260 0.406135500 0.851038600 0.204344600 0.235671950 0.841695410 0.155573030 0.306802760 0.705060930 0.221315610 0.074569890 0.817332970 0.257888890 0.037749930 0.752841010 0.418555220 0.142770920 0.636245340 0.464865380 0.002285550 0.597917610 0.396111510 0.642602050 0.803693680 0.289801600 0.728647400 0.935292260 0.321478940 0.443436330 0.013995630 0.237133360 0.643893670 0.101238530 0.087404160 0.559876940 0.911941170 0.440284190 0.589452330 0.048436720 0.354478570 0.402419210 0.007655220 0.390074000 0.605458130 0.180629480 0.213648850 0.353160830 0.178215320 0.180567260 0.222177890 0.090076940 0.198499410 0.495497800 0.494435870 0.937415910 0.491332200 0.720830210 0.777478250 0.214284950 0.536052830 0.971042300 0.331727230 0.742506410 0.036436180 0.550822570 0.588198950 0.286671750 0.708137540 0.737000010 0.948015330 0.621676840 0.905337590 0.947864960 0.724452040 0.111076290 0.891267510 0.829114800 0.959387790 0.777043710 0.868704620 0.116715310 0.951659640 0.464139350 0.770009080 0.527584400 0.495853430 0.635826340 0.609842060 0.588601280 0.862187990 0.788869560 0.665242000 0.716268390 0.583153570 0.305312790 0.883739760 0.743764240 0.234440280 0.737797200 0.646476750 0.297853440 0.971866930 0.900600730 0.199104650 0.489395260 0.588791450 0.101281640 0.786641810 0.572725480 0.972987410 0.758249380 0.682147320 0.360897660 0.004074730 0.542912740 0.212338630 0.073191760 0.544794260 0.169994250 0.917472330 0.496822440 0.310982020 0.850199680 0.543553770 0.332012820 0.172075610 0.620638330 0.273862770 0.109720190 0.758138050 0.449984380 0.083706790 0.799298990 0.501148250 0.098227750 0.490645760 0.637536320 0.099016410 0.572714720 0.514954980 0.201965990 0.605394020 0.988632790 0.042728320 0.848218130 0.963669590 0.885958590 0.872756000 0.855465230 0.734799600 0.577122500 0.981125820 0.634333980 0.574957500 0.004037330 0.943595900 0.676210610 0.135532900 0.019183150 0.724940400 0.117239930 0.452967800 0.534097110 0.033612170 0.714005860 0.870918400 0.181136320 0.691015170 0.923917140 0.139843510 0.633285820 0.778211970 0.646180220 0.551308820 0.752767980 0.764994540 0.574608840 0.857477670 0.769929600 0.342767140 0.761276720 0.786678580 0.411834400 0.904635080 0.858450710 0.466029090 0.650574410 0.751470640 0.573262010 0.606732080 0.836823750 0.698632790 0.772485600 0.040993100 0.498284080 0.873160770 0.047009450 0.471361670 0.711722100 0.928238900 0.416121480 0.802379350 0.516645020 0.224057840 0.039386470 0.441861360 0.301519090 0.919794320 0.396154070 0.350934730 0.127333010 0.530948710 0.437549350 0.124155830 0.668009410 0.367221190 0.018722500 0.640422130 0.245903050 0.914076780 0.636859330 0.566984880 0.995050470 0.634480270 0.277144500 0.686145050 0.649213750 0.425251070 0.628779500 0.505895680 0.359679010 0.624724160 0.477240600 0.768292450 0.096389670 0.073796100 0.959535820 0.014355240 0.462331210 0.874173840 0.688290800 0.324548530 0.156258880 0.968935550 0.346928350 0.613570500 0.818971590 0.480949900 0.508539190 0.748106660 0.346931960 0.514489180 0.056884410 0.312645600 0.431671660 0.742340040 0.182759950 0.423353650 0.833016870 0.287142710 0.303643030 0.833767780 0.563031650 0.908583050 0.122792920 0.471730270 0.604515950 0.209084740 0.344284080 0.961119380 0.078769230 0.475656470 0.017256160 0.007050450 0.817767090 0.952459700 0.156631560 0.649382020 0.729705850 0.095526440 0.659843540 0.716378690 0.783734790 0.679427950 0.007168860 0.745931300 0.614268750 0.867045660 0.586042050 0.773743140 0.961620050 0.624458150 0.977955240 0.259453220 0.977712820 0.760945550 0.570599830 0.151036170 0.124729530 0.662409240 0.307715960 0.287185970 0.164914270 0.332590720 0.769787960 0.995328050 0.998139280 0.111409520 0.949366740 0.914115020 0.505645110 0.044523030 0.651470750 0.163546900 0.795456890 0.809973560 0.948556970 0.584699750 0.780394960 0.560049340 0.387080440 0.778601290 0.330577750 0.441010080 0.909594130 0.736346850 0.842687200 0.727290720 0.865087370 0.279116390 0.066686140 0.437878580 0.938139350 0.870033430 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 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 118 118 119 119 120 120 121 121 122 122 123 123 124 124 125 125 126 126 127 127 128 128 129 129 130 130 131 131 132 132 133 133 134 134 135 135 136 136 137 137 138 138 139 139 140 140 141 141 142 142 143 143 144 144 145 145 146 146 147 147 148 148 149 149 150 150 151 151 152 152 153 153 154 154 155 155 156 156 157 157 158 158 159 159 160 160 161 161 162 162 163 163 164 164 165 165 166 166 167 167 168 168 169 169 170 170 171 171 172 172 173 173 174 174 175 175 176 176 177 177 178 178 179 179 180 180 181 181 182 182 183 183 184 184 185 185 186 186 187 187 188 188 189 189 190 190 191 191 192 192 193 193 194 194 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.073659522 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.073659522 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.073659522 0.000000000 0.000000000 1.000000000 Length of vectors 0.073659522 0.073659522 0.073659522 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= 692 number of dos NEDOS = 301 number of ions NIONS = 194 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 343000 max r-space proj IRMAX = 1560 max aug-charges IRDMAX= 1978 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 = 60 120 12 2 NGX,Y,Z is equivalent to a cutoff of 8.57, 8.57, 8.57 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.14, 17.14, 17.14 a.u. SYSTEM = Optical_PFA_12_geofrom997 POSCAR = Optical_PFA_12_geofrom997 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. 22.14 22.14 22.14*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 = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 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= -0.421E-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 19.00 16.00 1.00 Ionic Valenz ZVAL = 4.00 7.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.77 0.72 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 1154.0000 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 = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.36E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 12.90 87.04 Fermi-wavevector in a.u.,A,eV,Ry = 1.264850 2.390220 21.767217 1.599845 Thomas-Fermi vector in A = 2.398134 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = T 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 -------------------------------------------------------------------------------------------------------- Static calculation 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 115 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 : 2502.15 direct lattice vectors reciprocal lattice vectors 13.575977240 0.000000000 0.000000000 0.073659522 0.000000000 0.000000000 0.000000000 13.575977240 0.000000000 0.000000000 0.073659522 0.000000000 0.000000000 0.000000000 13.575977240 0.000000000 0.000000000 0.073659522 length of vectors 13.575977240 13.575977240 13.575977240 0.073659522 0.073659522 0.073659522 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) 0.93780328 0.36670664 0.23443456 0.84802241 0.43835984 0.21851543 0.99800653 0.32642796 0.14454249 0.94226886 0.25590724 0.07473669 0.07192846 0.23282659 0.94966865 0.03698246 0.60116590 0.12859203 0.10869553 0.69163637 0.13625730 0.92746007 0.61504873 0.15009984 0.84515059 0.53046662 0.14501314 0.85716073 0.86395057 0.13384779 0.28414200 0.83686433 0.32194780 0.39786111 0.85627189 0.30241080 0.24053320 0.77967808 0.23417507 0.13322943 0.73798880 0.23994967 0.07644595 0.66424104 0.39605001 0.64326230 0.89927159 0.29561669 0.65133667 0.09991006 0.18360816 0.55962098 0.95372732 0.34836366 0.44880457 0.95787161 0.31926182 0.28715106 0.14580991 0.24495733 0.48291053 0.59446138 0.94151047 0.35572114 0.72486565 0.94442005 0.56939425 0.63673875 0.97473953 0.56683153 0.82860829 0.97700431 0.78548987 0.06635366 0.95389854 0.49284590 0.73436238 0.61525312 0.60318242 0.77818027 0.63050283 0.43650632 0.77467699 0.71051408 0.34943460 0.80084118 0.77665561 0.13320828 0.84525534 0.73147662 0.27495153 0.01387786 0.59445657 0.23012675 0.90000519 0.57428265 0.32288923 0.08601538 0.67688183 0.42879020 0.06295989 0.70724648 0.54059209 0.11187222 0.57823122 0.03310943 0.95432502 0.85016831 0.92249268 0.68779926 0.63324320 0.07826879 0.93763468 0.74500180 0.17278164 0.81755544 0.63506089 0.12720581 0.70672523 0.84355397 0.73801096 0.52126659 0.77764013 0.73258808 0.41410263 0.82183613 0.80572891 0.54433929 0.68501097 0.87884024 0.62483533 0.71739317 0.99005849 0.49216617 0.78952168 0.50628160 0.31286315 0.99242301 0.47320134 0.37756273 0.07833205 0.60834127 0.33704842 0.94508322 0.62576881 0.39026720 0.84661879 0.58851681 0.36340058 0.67341272 0.35978632 0.80533250 0.88226117 0.37778163 0.91077671 0.91649260 0.37448780 0.61785519 0.91813948 0.31112112 0.52598590 0.96216481 0.27788403 0.40157031 0.82942593 0.50111375 0.85720311 0.05539833 0.41894597 0.93413088 0.01997084 0.62102043 0.73446015 0.99743620 0.64427952 0.80045531 0.73507030 0.75190528 0.94312220 0.72006688 0.00182470 0.40900672 0.29874167 0.89975369 0.28473740 0.28108979 0.77328911 0.37760971 0.18482062 0.82208779 0.47008808 0.31029946 0.03055642 0.40067687 0.08656291 0.07829509 0.28041258 0.18524533 0.94548359 0.16296977 0.11605215 0.14304801 0.29191947 0.98669980 0.07243226 0.24108355 0.85017225 0.09453124 0.14049685 0.97547607 0.04514519 0.57347783 0.03283729 0.07768917 0.53173369 0.18798983 0.19464718 0.64918186 0.10507044 0.08265242 0.76252099 0.07104671 0.92131647 0.65921411 0.24055800 0.89957033 0.67893776 0.07750855 0.86563320 0.48352718 0.04945031 0.81691344 0.80266123 0.19663127 0.83381136 0.83791269 0.04354371 0.95411790 0.87627678 0.14326085 0.27159235 0.77484395 0.39935292 0.23704830 0.92399266 0.33389845 0.45313418 0.78444080 0.34446126 0.40613550 0.85103860 0.20434460 0.23567195 0.84169541 0.15557303 0.30680276 0.70506093 0.22131561 0.07456989 0.81733297 0.25788889 0.03774993 0.75284101 0.41855522 0.14277092 0.63624534 0.46486538 0.00228555 0.59791761 0.39611151 0.64260205 0.80369368 0.28980160 0.72864740 0.93529226 0.32147894 0.44343633 0.01399563 0.23713336 0.64389367 0.10123853 0.08740416 0.55987694 0.91194117 0.44028419 0.58945233 0.04843672 0.35447857 0.40241921 0.00765522 0.39007400 0.60545813 0.18062948 0.21364885 0.35316083 0.17821532 0.18056726 0.22217789 0.09007694 0.19849941 0.49549780 0.49443587 0.93741591 0.49133220 0.72083021 0.77747825 0.21428495 0.53605283 0.97104230 0.33172723 0.74250641 0.03643618 0.55082257 0.58819895 0.28667175 0.70813754 0.73700001 0.94801533 0.62167684 0.90533759 0.94786496 0.72445204 0.11107629 0.89126751 0.82911480 0.95938779 0.77704371 0.86870462 0.11671531 0.95165964 0.46413935 0.77000908 0.52758440 0.49585343 0.63582634 0.60984206 0.58860128 0.86218799 0.78886956 0.66524200 0.71626839 0.58315357 0.30531279 0.88373976 0.74376424 0.23444028 0.73779720 0.64647675 0.29785344 0.97186693 0.90060073 0.19910465 0.48939526 0.58879145 0.10128164 0.78664181 0.57272548 0.97298741 0.75824938 0.68214732 0.36089766 0.00407473 0.54291274 0.21233863 0.07319176 0.54479426 0.16999425 0.91747233 0.49682244 0.31098202 0.85019968 0.54355377 0.33201282 0.17207561 0.62063833 0.27386277 0.10972019 0.75813805 0.44998438 0.08370679 0.79929899 0.50114825 0.09822775 0.49064576 0.63753632 0.09901641 0.57271472 0.51495498 0.20196599 0.60539402 0.98863279 0.04272832 0.84821813 0.96366959 0.88595859 0.87275600 0.85546523 0.73479960 0.57712250 0.98112582 0.63433398 0.57495750 0.00403733 0.94359590 0.67621061 0.13553290 0.01918315 0.72494040 0.11723993 0.45296780 0.53409711 0.03361217 0.71400586 0.87091840 0.18113632 0.69101517 0.92391714 0.13984351 0.63328582 0.77821197 0.64618022 0.55130882 0.75276798 0.76499454 0.57460884 0.85747767 0.76992960 0.34276714 0.76127672 0.78667858 0.41183440 0.90463508 0.85845071 0.46602909 0.65057441 0.75147064 0.57326201 0.60673208 0.83682375 0.69863279 0.77248560 0.04099310 0.49828408 0.87316077 0.04700945 0.47136167 0.71172210 0.92823890 0.41612148 0.80237935 0.51664502 0.22405784 0.03938647 0.44186136 0.30151909 0.91979432 0.39615407 0.35093473 0.12733301 0.53094871 0.43754935 0.12415583 0.66800941 0.36722119 0.01872250 0.64042213 0.24590305 0.91407678 0.63685933 0.56698488 0.99505047 0.63448027 0.27714450 0.68614505 0.64921375 0.42525107 0.62877950 0.50589568 0.35967901 0.62472416 0.47724060 0.76829245 0.09638967 0.07379610 0.95953582 0.01435524 0.46233121 0.87417384 0.68829080 0.32454853 0.15625888 0.96893555 0.34692835 0.61357050 0.81897159 0.48094990 0.50853919 0.74810666 0.34693196 0.51448918 0.05688441 0.31264560 0.43167166 0.74234004 0.18275995 0.42335365 0.83301687 0.28714271 0.30364303 0.83376778 0.56303165 0.90858305 0.12279292 0.47173027 0.60451595 0.20908474 0.34428408 0.96111938 0.07876923 0.47565647 0.01725616 0.00705045 0.81776709 0.95245970 0.15663156 0.64938202 0.72970585 0.09552644 0.65984354 0.71637869 0.78373479 0.67942795 0.00716886 0.74593130 0.61426875 0.86704566 0.58604205 0.77374314 0.96162005 0.62445815 0.97795524 0.25945322 0.97771282 0.76094555 0.57059983 0.15103617 0.12472953 0.66240924 0.30771596 0.28718597 0.16491427 0.33259072 0.76978796 0.99532805 0.99813928 0.11140952 0.94936674 0.91411502 0.50564511 0.04452303 0.65147075 0.16354690 0.79545689 0.80997356 0.94855697 0.58469975 0.78039496 0.56004934 0.38708044 0.77860129 0.33057775 0.44101008 0.90959413 0.73634685 0.84268720 0.72729072 0.86508737 0.27911639 0.06668614 0.43787858 0.93813935 0.87003343 position of ions in cartesian coordinates (Angst): 12.73159598 4.97840100 3.18267825 11.51273294 5.95116321 2.96656050 13.54891394 4.43157856 1.96230555 12.79222060 3.47419087 1.01462360 0.97649914 3.16084849 12.89267998 0.50207304 8.16141458 1.74576247 1.47564804 9.38963962 1.84982600 12.59117680 8.34988756 2.03775201 11.47374517 7.20160276 1.96869509 11.63679456 11.72897327 1.81711455 3.85750532 11.36125110 4.37075601 5.40135337 11.62472769 4.10552214 3.26547325 10.58489187 3.17915542 1.80871971 10.01891915 3.25755126 1.03782848 9.01772124 5.37676592 8.73291434 12.20849064 4.01328546 8.84253181 1.35637670 2.49266020 7.59740169 12.94778039 4.72937712 6.09296063 13.00404318 4.33429120 3.89835626 1.97951202 3.32553514 6.55598236 8.07039416 12.78192471 4.82926210 9.84075957 12.82142510 7.73008338 8.64435078 13.23304167 7.69529195 11.24916729 13.26378828 10.66379260 0.90081578 12.95010487 6.69086472 9.96968696 8.35266235 8.18879081 10.56455763 8.55969207 5.92599987 10.51699718 9.64592298 4.74391618 10.87220163 10.54385888 1.80843258 11.47516726 9.93050994 3.73273571 0.18840551 8.07032886 3.12419552 12.21844998 7.79644819 4.38353684 1.16774284 9.18933232 5.82124600 0.85474203 9.60156212 7.33906591 1.51877471 7.85005388 0.44949287 12.95589475 11.54186563 12.52373963 9.33754710 8.59689527 1.06257531 12.72930708 10.11412748 2.34567961 11.09911405 8.62157219 1.72694318 9.59448564 11.45206950 10.01922000 7.07670336 10.55722471 9.94559910 5.62184788 11.15722860 10.93855734 7.38993781 9.29969334 11.93111510 8.48275022 9.73931335 13.44101153 6.68163672 10.71852836 6.87326748 4.24742300 13.47311220 6.42417062 5.12578303 1.06343413 8.25882724 4.57576168 12.83042828 8.49542312 5.29825862 11.49367742 7.98969082 4.93351800 9.14223576 4.88445089 10.93317569 11.97755756 5.12875481 12.36468389 12.44228268 5.08403785 8.38798800 12.46464068 4.22377324 7.14077261 13.06232756 3.77254727 5.45170939 11.26026755 6.80310886 11.63736991 0.75208647 5.68760095 12.68173957 0.27112367 8.43095922 9.97101428 13.54117115 8.74672410 10.86696307 9.97929766 10.20784897 12.80380552 9.77561157 0.02477209 5.55266592 4.05571011 12.21503562 3.86558846 3.81606859 10.49815536 5.12642083 2.50912053 11.16064513 6.38190507 4.21261841 0.41483326 5.43958007 1.17517610 1.06293236 3.80687480 2.51488638 12.83586370 2.21247389 1.57552135 1.94201653 3.96309208 13.39541403 0.98333871 3.27294479 11.54191912 1.28335396 1.90738204 13.24304092 0.61289007 7.78552197 0.44579830 1.05470640 7.21880447 2.55214565 2.64252569 8.81327816 1.42643390 1.12208737 10.35196761 0.96452852 12.50777143 8.94947575 3.26580993 12.21254633 9.21724358 1.05225431 11.75181662 6.56435399 0.67133628 11.09039827 10.89691059 2.66946165 11.31980405 11.37548361 0.59114842 12.95308289 11.89631362 1.94490604 3.68713156 10.51926383 5.42160615 3.21816233 12.54410332 4.53299776 6.15173931 10.64955045 4.67639823 5.51368630 11.55368066 2.77417764 3.19947703 11.42683773 2.11205591 4.16514729 9.57189114 3.00457568 1.01235913 11.09609380 3.50109370 0.51249219 10.22055242 5.68229614 1.93825476 8.63765225 6.31100182 0.03102857 8.11731586 5.37760084 8.72395081 10.91092711 3.93433993 9.89210052 12.69750643 4.36439077 6.02008152 0.19000435 3.21931710 8.74148581 1.37441198 1.18659689 7.60087659 12.38049257 5.97728814 8.00239142 0.65757581 4.81239300 5.46323404 0.10392709 5.29563575 8.21968579 2.45222171 2.90049192 4.79450339 2.41944713 2.45137701 3.01628198 1.22288249 2.69482347 6.72686686 6.71245012 12.72633706 6.67031476 9.78597452 10.55502703 2.90912760 7.27744102 13.18284816 4.50352132 10.08025012 0.49465675 7.47795467 7.98537556 3.89184915 9.61365913 10.00549536 12.87023454 8.43987063 12.29084252 12.86819312 9.83514441 1.50796918 12.09982743 11.25604365 13.02462680 10.54912772 11.79351415 1.58452439 12.91970961 6.30114525 10.45362574 7.16247381 6.73169488 8.63196392 8.27920193 7.99083758 11.70504453 10.70967519 9.03131025 9.72404336 7.91687959 4.14491949 11.99763087 10.09732639 3.18275591 10.01631799 8.77655364 4.04365152 13.19404332 12.22653501 2.70304020 6.64401891 7.99341932 1.37499724 10.67943131 7.77530808 13.20925493 10.29397633 9.26081649 4.89953842 0.05531844 7.37057100 2.88270441 0.99364967 7.39611447 2.30783807 12.45558347 6.74485014 4.22188483 11.54229151 7.37927361 4.50739849 2.33609456 8.42577184 3.71795473 1.48955880 10.29246491 6.10897770 1.13640148 10.85126490 6.80357724 1.33353770 6.66099567 8.65517857 1.34424453 7.77516200 6.99101709 2.74188568 8.21881544 13.42165626 0.58007870 11.51539003 13.08275642 12.02775365 11.84851559 11.61377649 9.97562265 7.83500192 13.31974180 8.61170368 7.80560993 0.05481070 12.81023646 9.18021985 1.83999157 0.26043001 9.84177437 1.59164662 6.14948054 7.25089021 0.45631805 9.69332730 11.82356838 2.45910256 9.38120622 12.54307806 1.89851231 8.59747388 10.56498799 8.77252796 7.48455599 10.21956096 10.38554846 7.80087653 11.64109733 10.45254673 4.65339889 10.33507542 10.67993050 5.59105444 12.28130526 11.65430730 6.32680032 8.83218338 10.20194831 7.78259200 8.23698091 11.36070018 9.48462286 10.48724692 0.55652139 6.76469333 11.85401074 0.63819922 6.39919530 9.66232303 12.60175018 5.64925574 10.89308379 7.01396103 3.04180414 0.53470982 5.99869977 4.09341630 12.48710675 5.37817864 4.76428191 1.72867005 7.20814760 5.94016002 1.68553672 9.06888055 4.98538652 0.25417623 8.69435626 3.33837421 12.40948556 8.64598777 7.69737383 13.50878253 8.61368970 3.76250742 9.31508958 8.81371109 5.77319885 8.53629618 6.86802824 4.88299405 8.48124098 6.47900752 10.43032081 1.30858397 1.00185417 13.02663645 0.19488641 6.27659798 11.86776416 9.34422024 4.40606346 2.12136700 13.15424697 4.70989138 8.32981914 11.11833967 6.52936490 6.90391647 10.15627899 4.70994039 6.98469340 0.77226146 4.24446955 5.86036463 10.07799149 2.48114492 5.74743952 11.30901807 3.89824290 4.12225086 11.31921240 7.64370487 12.33490281 1.66703389 6.40419941 8.20689478 2.83852967 4.67399283 13.04813483 1.06936927 6.45750141 0.23426924 0.09571675 11.10198740 12.93057121 2.12642649 8.81599552 9.90647001 1.29686478 8.95802088 9.72554079 10.63996567 9.22389839 0.09732428 10.12674635 8.33929857 11.77099215 7.95609353 10.50431926 13.05493191 8.47762963 13.27669808 3.52233101 13.27340699 10.33057947 7.74645031 2.05046361 1.69332526 8.99285277 4.17754487 3.89883019 2.23887238 4.51524404 10.45062382 13.51255095 13.55071615 1.51249311 12.88858125 12.41000471 6.86462650 0.60444364 8.84435207 2.22030899 10.79910463 10.99618262 12.87758784 7.93787050 10.59462422 7.60321709 5.25499524 10.57027339 4.48791601 5.98714281 12.34862921 9.99662808 11.44030225 9.87368226 11.74440645 3.78927776 0.90532952 5.94462964 12.73615846 11.81155404 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 45553 maximum and minimum number of plane-waves per node : 45553 45553 maximum number of plane-waves: 45553 maximum index in each direction: IXMAX= 22 IYMAX= 22 IZMAX= 22 IXMIN= -22 IYMIN= -22 IZMIN= -22 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 90 to avoid them WARNING: aliasing errors must be expected set NGY to 90 to avoid them WARNING: aliasing errors must be expected set NGZ to 90 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 273410. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 23950. kBytes fftplans : 24743. kBytes grid : 63739. kBytes one-center: 595. kBytes wavefun : 130383. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 45 NGY = 45 NGZ = 45 (NGX =140 NGY =140 NGZ =140) gives a total of 91125 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 1154.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1479 Maximum index for augmentation-charges 443 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.131 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1416 total energy-change (2. order) : 0.8603278E+04 (-0.5770387E+05) number of electron 1154.0000000 magnetization augmentation part 1154.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -72883.57727473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5611.42469106 PAW double counting = 75379.12182703 -76047.07750832 entropy T*S EENTRO = -0.02516176 eigenvalues EBANDS = -4806.65050895 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 8603.27839693 eV energy without entropy = 8603.30355870 energy(sigma->0) = 8603.28678419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.9018887E+04 (-0.8777838E+04) number of electron 1154.0000000 magnetization augmentation part 1154.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -72883.57727473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5611.42469106 PAW double counting = 75379.12182703 -76047.07750832 entropy T*S EENTRO = 0.01764944 eigenvalues EBANDS = -13825.57998933 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.60827224 eV energy without entropy = -415.62592168 energy(sigma->0) = -415.61415539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1560 total energy-change (2. order) :-0.6796234E+03 (-0.6741754E+03) number of electron 1154.0000000 magnetization augmentation part 1154.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -72883.57727473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5611.42469106 PAW double counting = 75379.12182703 -76047.07750832 entropy T*S EENTRO = 0.01865855 eigenvalues EBANDS = -14505.20439806 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1095.23167187 eV energy without entropy = -1095.25033041 energy(sigma->0) = -1095.23789138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1624 total energy-change (2. order) :-0.1302628E+02 (-0.1298017E+02) number of electron 1154.0000000 magnetization augmentation part 1154.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -72883.57727473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5611.42469106 PAW double counting = 75379.12182703 -76047.07750832 entropy T*S EENTRO = 0.02056381 eigenvalues EBANDS = -14518.23258048 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1108.25794902 eV energy without entropy = -1108.27851283 energy(sigma->0) = -1108.26480363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 1616 total energy-change (2. order) :-0.3744322E+00 (-0.3739020E+00) number of electron 1154.0000467 magnetization augmentation part 172.7630628 magnetization Broyden mixing: rms(total) = 0.60570E+01 rms(broyden)= 0.60250E+01 rms(prec ) = 0.67560E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -72883.57727473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5611.42469106 PAW double counting = 75379.12182703 -76047.07750832 entropy T*S EENTRO = 0.02062438 eigenvalues EBANDS = -14518.60707321 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1108.63238119 eV energy without entropy = -1108.65300556 energy(sigma->0) = -1108.63925598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 1552 total energy-change (2. order) : 0.5570547E+02 (-0.2203223E+02) number of electron 1154.0000489 magnetization augmentation part 163.8392610 magnetization Broyden mixing: rms(total) = 0.47663E+01 rms(broyden)= 0.47577E+01 rms(prec ) = 0.58020E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6814 0.6814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -73760.95109632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5679.67991685 PAW double counting = 86924.22272313 -87622.83178392 entropy T*S EENTRO = -0.06490674 eigenvalues EBANDS = -13623.04409633 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1052.92691075 eV energy without entropy = -1052.86200401 energy(sigma->0) = -1052.90527517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1640 total energy-change (2. order) :-0.9104402E+01 (-0.6404085E+01) number of electron 1154.0000444 magnetization augmentation part 164.5211299 magnetization Broyden mixing: rms(total) = 0.32794E+01 rms(broyden)= 0.32713E+01 rms(prec ) = 0.38402E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7935 1.2147 0.3723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -73815.06187533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5684.92202954 PAW double counting = 91202.25910511 -91893.24504034 entropy T*S EENTRO = 0.04636060 eigenvalues EBANDS = -13591.01422511 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1062.03131293 eV energy without entropy = -1062.07767352 energy(sigma->0) = -1062.04676646 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1640 total energy-change (2. order) : 0.5923697E+01 (-0.6635558E+01) number of electron 1154.0000442 magnetization augmentation part 164.9330718 magnetization Broyden mixing: rms(total) = 0.23855E+01 rms(broyden)= 0.23797E+01 rms(prec ) = 0.29183E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7817 1.4506 0.4473 0.4473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -73889.29407811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5691.52672939 PAW double counting = 96819.76552878 -97503.88345102 entropy T*S EENTRO = -0.02576909 eigenvalues EBANDS = -13524.25890803 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1056.10761548 eV energy without entropy = -1056.08184639 energy(sigma->0) = -1056.09902578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1744 total energy-change (2. order) : 0.4582973E+01 (-0.6990657E+01) number of electron 1154.0000453 magnetization augmentation part 164.3450219 magnetization Broyden mixing: rms(total) = 0.16599E+01 rms(broyden)= 0.16566E+01 rms(prec ) = 0.20583E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8363 1.8321 0.5763 0.5763 0.3603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -73920.63549874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5696.27429771 PAW double counting = 99688.74240876 -100370.14051276 entropy T*S EENTRO = 0.08594438 eigenvalues EBANDS = -13495.91361491 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1051.52464297 eV energy without entropy = -1051.61058734 energy(sigma->0) = -1051.55329109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1656 total energy-change (2. order) : 0.1821484E+01 (-0.1758375E+01) number of electron 1154.0000434 magnetization augmentation part 164.1977615 magnetization Broyden mixing: rms(total) = 0.23350E+01 rms(broyden)= 0.23292E+01 rms(prec ) = 0.32220E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7962 2.0508 0.8371 0.4464 0.3234 0.3234 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -73943.83549488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5699.15330942 PAW double counting = 102677.49823227 -103354.78617334 entropy T*S EENTRO = -0.04424547 eigenvalues EBANDS = -13477.75111914 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1049.70315854 eV energy without entropy = -1049.65891306 energy(sigma->0) = -1049.68841005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1672 total energy-change (2. order) : 0.3509391E+01 (-0.2871487E+01) number of electron 1154.0000460 magnetization augmentation part 164.2848601 magnetization Broyden mixing: rms(total) = 0.86587E+00 rms(broyden)= 0.85759E+00 rms(prec ) = 0.12016E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7980 2.2317 0.8989 0.5276 0.4534 0.4534 0.2233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -73949.51015016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5700.80220236 PAW double counting = 104118.81327012 -104794.57713222 entropy T*S EENTRO = -0.08711699 eigenvalues EBANDS = -13471.69717318 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1046.19376746 eV energy without entropy = -1046.10665047 energy(sigma->0) = -1046.16472846 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1245629E+01 (-0.8412207E+00) number of electron 1154.0000454 magnetization augmentation part 164.2061757 magnetization Broyden mixing: rms(total) = 0.73280E+00 rms(broyden)= 0.73138E+00 rms(prec ) = 0.10549E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7915 2.3121 0.8463 0.8463 0.5614 0.4117 0.2811 0.2811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -73949.75463601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5701.73374798 PAW double counting = 105230.51889589 -105904.82966814 entropy T*S EENTRO = 0.05793938 eigenvalues EBANDS = -13472.73675006 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1044.94813834 eV energy without entropy = -1045.00607773 energy(sigma->0) = -1044.96745147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1127135E+01 (-0.1359567E+00) number of electron 1154.0000453 magnetization augmentation part 164.2115059 magnetization Broyden mixing: rms(total) = 0.54614E+00 rms(broyden)= 0.54418E+00 rms(prec ) = 0.81878E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7587 2.3202 1.0180 1.0180 0.4859 0.3442 0.3442 0.2696 0.2696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -73947.01874174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5701.81231617 PAW double counting = 105764.50028768 -106437.90137073 entropy T*S EENTRO = 0.03689805 eigenvalues EBANDS = -13475.31272521 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1043.82100319 eV energy without entropy = -1043.85790124 energy(sigma->0) = -1043.83330254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1616 total energy-change (2. order) :-0.4000393E+00 (-0.1582546E+00) number of electron 1154.0000497 magnetization augmentation part 164.0031092 magnetization Broyden mixing: rms(total) = 0.32636E+01 rms(broyden)= 0.32586E+01 rms(prec ) = 0.43130E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6974 2.3057 0.9912 0.8069 0.8069 0.3711 0.3711 0.2791 0.2791 0.0654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -73943.59156186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5701.63628506 PAW double counting = 105815.41484290 -106488.61578864 entropy T*S EENTRO = -0.13930276 eigenvalues EBANDS = -13478.98784974 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1044.22104245 eV energy without entropy = -1044.08173969 energy(sigma->0) = -1044.17460819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1648 total energy-change (2. order) :-0.3567098E+00 (-0.1664432E+01) number of electron 1154.0000448 magnetization augmentation part 164.2078830 magnetization Broyden mixing: rms(total) = 0.70573E+00 rms(broyden)= 0.69045E+00 rms(prec ) = 0.95434E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7024 2.3243 1.1001 0.9490 0.9490 0.4124 0.4124 0.3341 0.2306 0.2306 0.0814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -73946.09788325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5701.84624894 PAW double counting = 105885.92740725 -106559.35282930 entropy T*S EENTRO = 0.01355791 eigenvalues EBANDS = -13476.97658641 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1044.57775227 eV energy without entropy = -1044.59131018 energy(sigma->0) = -1044.58227157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1640 total energy-change (2. order) :-0.5244207E+00 (-0.2170793E+00) number of electron 1154.0000455 magnetization augmentation part 164.3209526 magnetization Broyden mixing: rms(total) = 0.71046E+00 rms(broyden)= 0.70905E+00 rms(prec ) = 0.97745E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7027 2.3669 1.0599 1.0599 1.0627 0.5026 0.4174 0.4174 0.2772 0.2772 0.2067 0.0819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -73942.22090037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5701.53104828 PAW double counting = 106041.00145918 -106714.23445128 entropy T*S EENTRO = -0.05031786 eigenvalues EBANDS = -13481.19134353 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1045.10217298 eV energy without entropy = -1045.05185512 energy(sigma->0) = -1045.08540036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1576 total energy-change (2. order) : 0.3085900E-01 (-0.3046450E-01) number of electron 1154.0000455 magnetization augmentation part 164.3310024 magnetization Broyden mixing: rms(total) = 0.69235E+00 rms(broyden)= 0.69219E+00 rms(prec ) = 0.94527E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7015 2.4055 1.0130 1.0130 1.0395 0.6462 0.6462 0.3988 0.3988 0.2745 0.2745 0.2263 0.0818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -73944.72072701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5701.66141898 PAW double counting = 106144.70262103 -106817.87553113 entropy T*S EENTRO = -0.06278124 eigenvalues EBANDS = -13478.83864721 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1045.07131398 eV energy without entropy = -1045.00853274 energy(sigma->0) = -1045.05038690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) : 0.2835523E+00 (-0.7188193E-01) number of electron 1154.0000451 magnetization augmentation part 164.2998570 magnetization Broyden mixing: rms(total) = 0.66197E+00 rms(broyden)= 0.66130E+00 rms(prec ) = 0.90267E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6759 2.4143 1.0284 1.0284 1.0447 0.7260 0.7260 0.3861 0.3861 0.2864 0.2563 0.2563 0.1662 0.0818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -73945.74975934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5701.75024419 PAW double counting = 106214.23603430 -106887.32470883 entropy T*S EENTRO = -0.03575094 eigenvalues EBANDS = -13477.72615368 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1044.78776170 eV energy without entropy = -1044.75201076 energy(sigma->0) = -1044.77584472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1584 total energy-change (2. order) :-0.4111212E-01 (-0.4363867E-02) number of electron 1154.0000452 magnetization augmentation part 164.2975069 magnetization Broyden mixing: rms(total) = 0.64525E+00 rms(broyden)= 0.64524E+00 rms(prec ) = 0.87527E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6731 2.4332 1.0719 1.0719 0.9748 0.9748 0.5748 0.3842 0.3842 0.4138 0.2968 0.2968 0.2502 0.2138 0.0818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -73946.05117913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5701.77584494 PAW double counting = 106228.75475383 -106901.84446184 entropy T*S EENTRO = -0.03030669 eigenvalues EBANDS = -13477.49585754 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1044.82887382 eV energy without entropy = -1044.79856714 energy(sigma->0) = -1044.81877159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1640 total energy-change (2. order) :-0.4577877E-02 (-0.8577360E-03) number of electron 1154.0000452 magnetization augmentation part 164.2992147 magnetization Broyden mixing: rms(total) = 0.63408E+00 rms(broyden)= 0.63406E+00 rms(prec ) = 0.86012E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7301 2.4090 1.2723 1.2723 1.1539 1.0335 1.0335 0.4409 0.4409 0.4125 0.4125 0.2764 0.2764 0.2391 0.1955 0.0818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -73946.30562422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5701.78424133 PAW double counting = 106239.87649377 -106912.95432123 entropy T*S EENTRO = -0.04834742 eigenvalues EBANDS = -13477.24822652 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1044.83345170 eV energy without entropy = -1044.78510428 energy(sigma->0) = -1044.81733589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.1384805E+00 (-0.9124158E-02) number of electron 1154.0000444 magnetization augmentation part 164.2571021 magnetization Broyden mixing: rms(total) = 0.80561E+00 rms(broyden)= 0.80342E+00 rms(prec ) = 0.10988E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7072 2.4447 1.7034 1.7034 1.0397 0.7357 0.7357 0.4481 0.4481 0.4084 0.4084 0.2805 0.2805 0.2394 0.0818 0.1788 0.1788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -73945.34175813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5701.74659322 PAW double counting = 106243.49031000 -106916.54114354 entropy T*S EENTRO = -0.09887082 eigenvalues EBANDS = -13478.28939552 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1044.97193219 eV energy without entropy = -1044.87306137 energy(sigma->0) = -1044.93897525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1592 total energy-change (2. order) :-0.7536056E-01 (-0.2094628E-01) number of electron 1154.0000445 magnetization augmentation part 164.2747553 magnetization Broyden mixing: rms(total) = 0.65950E+00 rms(broyden)= 0.65931E+00 rms(prec ) = 0.89180E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6814 2.4694 1.7443 1.7443 0.9559 0.6760 0.6760 0.5430 0.4647 0.4647 0.3930 0.2706 0.2706 0.2076 0.2076 0.2249 0.1898 0.0818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -73947.93336169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5701.89354498 PAW double counting = 106266.64484016 -106939.74848918 entropy T*S EENTRO = -0.12564787 eigenvalues EBANDS = -13475.84051174 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1045.04729274 eV energy without entropy = -1044.92164487 energy(sigma->0) = -1045.00541012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1560 total energy-change (2. order) :-0.2436427E-01 (-0.1829931E-02) number of electron 1154.0000447 magnetization augmentation part 164.2631470 magnetization Broyden mixing: rms(total) = 0.67107E+00 rms(broyden)= 0.67102E+00 rms(prec ) = 0.91742E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7214 2.4415 1.8186 1.8186 1.0928 0.7534 0.7534 0.7875 0.7875 0.3780 0.3780 0.3748 0.3748 0.2658 0.2658 0.2569 0.0818 0.1783 0.1783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -73948.34841206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5701.92712392 PAW double counting = 106278.44250466 -106951.55239451 entropy T*S EENTRO = -0.13242950 eigenvalues EBANDS = -13475.47038211 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1045.07165701 eV energy without entropy = -1044.93922751 energy(sigma->0) = -1045.02751384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1744 total energy-change (2. order) :-0.3067266E+00 (-0.1187528E-01) number of electron 1154.0000452 magnetization augmentation part 164.3031342 magnetization Broyden mixing: rms(total) = 0.68882E+00 rms(broyden)= 0.68759E+00 rms(prec ) = 0.92404E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7578 2.4236 2.0389 2.0389 1.2119 0.8539 0.8539 0.8641 0.6793 0.6793 0.3830 0.3830 0.3816 0.3816 0.2680 0.2680 0.2507 0.0818 0.1783 0.1783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -73947.48601196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5701.86565627 PAW double counting = 106267.84093457 -106940.97524518 entropy T*S EENTRO = -0.04096078 eigenvalues EBANDS = -13476.64508913 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1045.37838361 eV energy without entropy = -1045.33742283 energy(sigma->0) = -1045.36473001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1648 total energy-change (2. order) :-0.1529143E+00 (-0.2824975E-01) number of electron 1154.0000453 magnetization augmentation part 164.3183003 magnetization Broyden mixing: rms(total) = 0.70616E+00 rms(broyden)= 0.70585E+00 rms(prec ) = 0.95952E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7474 2.4324 1.9707 1.9707 1.2571 1.0075 1.0075 0.6784 0.6784 0.7938 0.3883 0.3883 0.4157 0.4157 0.2911 0.2911 0.2607 0.2607 0.0818 0.1792 0.1792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -73946.41633440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5701.79471792 PAW double counting = 106274.47637267 -106947.57310187 entropy T*S EENTRO = -0.08236377 eigenvalues EBANDS = -13477.79292107 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1045.53129792 eV energy without entropy = -1045.44893415 energy(sigma->0) = -1045.50384333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1560 total energy-change (2. order) : 0.9117779E-01 (-0.3921250E-02) number of electron 1154.0000451 magnetization augmentation part 164.3080422 magnetization Broyden mixing: rms(total) = 0.66674E+00 rms(broyden)= 0.66670E+00 rms(prec ) = 0.89593E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7425 2.5775 2.1961 1.6175 1.1802 1.1177 1.1177 0.6756 0.6756 0.7638 0.4374 0.4374 0.4169 0.4169 0.3692 0.3692 0.2665 0.2665 0.2525 0.0818 0.1788 0.1788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -73945.94285209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5701.76983102 PAW double counting = 106277.42542546 -106950.49409394 entropy T*S EENTRO = -0.07830737 eigenvalues EBANDS = -13478.18245582 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1045.44012013 eV energy without entropy = -1045.36181276 energy(sigma->0) = -1045.41401768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1584 total energy-change (2. order) : 0.6404272E-01 (-0.5482213E-04) number of electron 1154.0000451 magnetization augmentation part 164.2995870 magnetization Broyden mixing: rms(total) = 0.65625E+00 rms(broyden)= 0.65621E+00 rms(prec ) = 0.88708E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7476 2.7652 2.3017 1.5977 1.1123 1.1123 1.0557 0.7278 0.7278 0.7401 0.5794 0.5794 0.3883 0.3883 0.4055 0.4055 0.3297 0.2665 0.2665 0.2588 0.0818 0.1789 0.1789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -73945.88301497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5701.75617661 PAW double counting = 106280.16994333 -106953.22280325 entropy T*S EENTRO = -0.08215144 eigenvalues EBANDS = -13478.17656029 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1045.37607741 eV energy without entropy = -1045.29392597 energy(sigma->0) = -1045.34869359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1520 total energy-change (2. order) : 0.4381018E-02 (-0.1509979E-03) number of electron 1154.0000450 magnetization augmentation part 164.2987882 magnetization Broyden mixing: rms(total) = 0.65307E+00 rms(broyden)= 0.65306E+00 rms(prec ) = 0.88145E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7281 2.6968 2.2887 1.4077 1.1299 1.1299 1.1679 0.7666 0.7666 0.6082 0.6082 0.7376 0.2681 0.3921 0.3921 0.4046 0.4046 0.3466 0.2664 0.2664 0.2569 0.0818 0.1789 0.1789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -73945.99541902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5701.75499873 PAW double counting = 106280.13715444 -106953.19091228 entropy T*S EENTRO = -0.07763672 eigenvalues EBANDS = -13478.06221414 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1045.37169639 eV energy without entropy = -1045.29405967 energy(sigma->0) = -1045.34581748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1672 total energy-change (2. order) : 0.1829231E-01 (-0.7160486E-04) number of electron 1154.0000450 magnetization augmentation part 164.3002120 magnetization Broyden mixing: rms(total) = 0.64857E+00 rms(broyden)= 0.64856E+00 rms(prec ) = 0.87386E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7863 2.6077 2.1978 1.2209 1.5520 1.5520 0.9887 0.9887 1.0195 1.0195 0.6588 0.6588 0.8161 0.3957 0.3957 0.4280 0.4003 0.4003 0.3418 0.2663 0.2663 0.2557 0.0818 0.1789 0.1789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -73945.71927147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5701.75418804 PAW double counting = 106280.56171076 -106953.60959056 entropy T*S EENTRO = -0.07813669 eigenvalues EBANDS = -13478.32463676 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1045.35340408 eV energy without entropy = -1045.27526739 energy(sigma->0) = -1045.32735852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) : 0.1461462E+00 ( 0.1063457E-02) number of electron 1154.0000451 magnetization augmentation part 164.3062745 magnetization Broyden mixing: rms(total) = 0.64104E+00 rms(broyden)= 0.64101E+00 rms(prec ) = 0.86330E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7972 2.6872 2.2162 1.5303 1.6065 1.6065 1.0226 1.0226 0.9324 0.9324 0.9010 0.6661 0.6661 0.4926 0.4926 0.3971 0.3971 0.3906 0.3906 0.3503 0.2664 0.2664 0.2560 0.0818 0.1789 0.1789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -73944.46288297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5701.75550562 PAW double counting = 106282.57788555 -106955.59831504 entropy T*S EENTRO = -0.08214584 eigenvalues EBANDS = -13479.45963775 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1045.20725783 eV energy without entropy = -1045.12511199 energy(sigma->0) = -1045.17987588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1560 total energy-change (2. order) : 0.6004599E-01 (-0.6144234E-03) number of electron 1154.0000451 magnetization augmentation part 164.3015635 magnetization Broyden mixing: rms(total) = 0.62955E+00 rms(broyden)= 0.62954E+00 rms(prec ) = 0.84917E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8008 2.7118 2.2375 1.6619 1.6857 1.6857 0.9791 0.9791 1.0118 1.0118 0.6641 0.6641 0.7721 0.6039 0.6039 0.3960 0.3960 0.4014 0.4014 0.3798 0.3470 0.2663 0.2663 0.2559 0.0818 0.1789 0.1789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -73943.85800398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5701.75789432 PAW double counting = 106284.32967926 -106957.34457398 entropy T*S EENTRO = -0.09032703 eigenvalues EBANDS = -13480.00421304 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1045.14721184 eV energy without entropy = -1045.05688482 energy(sigma->0) = -1045.11710284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 1616 total energy-change (2. order) : 0.1036474E+00 (-0.3310687E-03) number of electron 1154.0000450 magnetization augmentation part 164.2969267 magnetization Broyden mixing: rms(total) = 0.61301E+00 rms(broyden)= 0.61299E+00 rms(prec ) = 0.82784E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8553 2.7910 2.2835 1.9203 1.9661 1.9661 1.0517 1.0517 0.9882 0.9882 0.8918 0.8918 0.8224 0.6502 0.6502 0.5555 0.3962 0.3962 0.4660 0.3952 0.3952 0.3485 0.2663 0.2663 0.2560 0.0818 0.1789 0.1789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -73943.20637633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5701.74840521 PAW double counting = 106284.30135645 -106957.30209382 entropy T*S EENTRO = -0.10187469 eigenvalues EBANDS = -13480.54531383 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1045.04356441 eV energy without entropy = -1044.94168972 energy(sigma->0) = -1045.00960618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) : 0.1892837E+00 (-0.1237768E-02) number of electron 1154.0000451 magnetization augmentation part 164.2934885 magnetization Broyden mixing: rms(total) = 0.59657E+00 rms(broyden)= 0.59656E+00 rms(prec ) = 0.80371E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9048 2.8057 2.4504 2.4504 2.1213 2.3167 1.1854 1.1854 0.9154 0.9154 0.9997 0.9997 0.6549 0.6549 0.7567 0.6582 0.6582 0.3962 0.3962 0.4445 0.3967 0.3967 0.3478 0.2663 0.2663 0.2560 0.0818 0.1789 0.1789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -73941.81388913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5701.73549545 PAW double counting = 106282.92498298 -106955.91064716 entropy T*S EENTRO = -0.09421515 eigenvalues EBANDS = -13481.75834029 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1044.85428071 eV energy without entropy = -1044.76006556 energy(sigma->0) = -1044.82287566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 1648 total energy-change (2. order) : 0.1894187E+00 (-0.1828039E-02) number of electron 1154.0000451 magnetization augmentation part 164.2886082 magnetization Broyden mixing: rms(total) = 0.57737E+00 rms(broyden)= 0.57737E+00 rms(prec ) = 0.77895E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8996 2.7282 2.2880 2.2880 2.3081 1.6663 1.6663 1.1430 1.1430 0.9989 0.9989 0.8991 0.8991 0.6542 0.6542 0.7498 0.7498 0.6400 0.3962 0.3962 0.4520 0.3965 0.3965 0.3478 0.2663 0.2663 0.2560 0.0818 0.1789 0.1789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -73940.13110013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5701.71874863 PAW double counting = 106280.69382357 -106953.66274366 entropy T*S EENTRO = -0.09582341 eigenvalues EBANDS = -13483.25009966 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1044.66486206 eV energy without entropy = -1044.56903865 energy(sigma->0) = -1044.63292092 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.5414301E-01 (-0.3612924E-03) number of electron 1154.0000451 magnetization augmentation part 164.2903298 magnetization Broyden mixing: rms(total) = 0.58145E+00 rms(broyden)= 0.58145E+00 rms(prec ) = 0.78497E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8761 2.7632 2.3667 2.3667 2.3092 1.5931 1.5931 1.1424 1.1424 0.9031 0.9031 1.0064 1.0064 0.6544 0.6544 0.7723 0.7723 0.6216 0.3962 0.3962 0.4519 0.3965 0.3965 0.3478 0.2663 0.2663 0.2560 0.0818 0.1789 0.1789 0.0997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -73940.63015787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5701.72257979 PAW double counting = 106280.74549192 -106953.72056889 entropy T*S EENTRO = -0.09426341 eigenvalues EBANDS = -13482.80441920 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1044.71900507 eV energy without entropy = -1044.62474166 energy(sigma->0) = -1044.68758393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 1552 total energy-change (2. order) : 0.3828948E-01 (-0.3539097E-04) number of electron 1154.0000451 magnetization augmentation part 164.2892193 magnetization Broyden mixing: rms(total) = 0.57819E+00 rms(broyden)= 0.57819E+00 rms(prec ) = 0.78046E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8748 2.7560 2.4104 2.4104 2.3070 1.6932 1.6932 1.1248 1.1248 1.0408 1.0408 0.9135 0.9135 0.6546 0.6546 0.7528 0.7528 0.6385 0.3962 0.3962 0.4506 0.3965 0.3965 0.3478 0.2663 0.2663 0.2560 0.0818 0.1789 0.1789 0.3128 0.3128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -73940.35808525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5701.72046748 PAW double counting = 106280.51525046 -106953.48795568 entropy T*S EENTRO = -0.09669467 eigenvalues EBANDS = -13483.03603054 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1044.68071559 eV energy without entropy = -1044.58402092 energy(sigma->0) = -1044.64848403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.5235645E-01 (-0.1948547E-03) number of electron 1154.0000451 magnetization augmentation part 164.2867175 magnetization Broyden mixing: rms(total) = 0.56864E+00 rms(broyden)= 0.56864E+00 rms(prec ) = 0.76812E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9327 2.6106 2.6106 2.7617 2.3227 2.2104 2.2104 1.1197 1.1197 0.9257 0.9257 1.0469 1.0469 0.7383 0.7383 0.6546 0.6546 0.7685 0.7685 0.5794 0.3962 0.3962 0.4683 0.3964 0.3964 0.0818 0.4032 0.3478 0.2663 0.2663 0.2560 0.1789 0.1789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -73940.40306118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5701.72872562 PAW double counting = 106279.67539703 -106952.65046017 entropy T*S EENTRO = -0.09730802 eigenvalues EBANDS = -13482.94398503 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1044.62835915 eV energy without entropy = -1044.53105113 energy(sigma->0) = -1044.59592314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.6220995E-02 (-0.8483536E-04) number of electron 1154.0000451 magnetization augmentation part 164.2885258 magnetization Broyden mixing: rms(total) = 0.57065E+00 rms(broyden)= 0.57065E+00 rms(prec ) = 0.77138E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9159 2.6332 2.6332 2.7601 2.3222 2.2878 2.2878 1.1175 1.1175 1.0984 0.9143 0.9143 0.9880 0.7529 0.7529 0.6537 0.6537 0.7720 0.7720 0.6037 0.3962 0.3962 0.4556 0.3965 0.3965 0.0818 0.2663 0.2663 0.2560 0.1789 0.1789 0.3480 0.3326 0.2400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -73940.93428698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5701.73102489 PAW double counting = 106277.72837888 -106950.71293691 entropy T*S EENTRO = -0.09838908 eigenvalues EBANDS = -13482.41070354 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1044.63458014 eV energy without entropy = -1044.53619106 energy(sigma->0) = -1044.60178378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1877020E-01 (-0.8584629E-04) number of electron 1154.0000451 magnetization augmentation part 164.2893814 magnetization Broyden mixing: rms(total) = 0.57288E+00 rms(broyden)= 0.57288E+00 rms(prec ) = 0.77416E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8932 2.6340 2.6340 2.7589 2.3217 2.2823 2.2823 1.1184 1.1184 1.1055 0.9128 0.9128 0.9774 0.7615 0.7615 0.6538 0.6538 0.7735 0.7735 0.6054 0.3962 0.3962 0.0736 0.4546 0.3965 0.3965 0.0818 0.3479 0.1789 0.1789 0.2663 0.2663 0.2560 0.3188 0.3188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -73941.37111771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5701.73363828 PAW double counting = 106277.31678489 -106950.30740710 entropy T*S EENTRO = -0.09887679 eigenvalues EBANDS = -13481.98870452 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1044.65335034 eV energy without entropy = -1044.55447355 energy(sigma->0) = -1044.62039141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 1552 total energy-change (2. order) :-0.1561839E-01 (-0.2593204E-04) number of electron 1154.0000451 magnetization augmentation part 164.2902520 magnetization Broyden mixing: rms(total) = 0.57512E+00 rms(broyden)= 0.57512E+00 rms(prec ) = 0.77724E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9524 2.6070 2.6070 2.6665 2.6665 2.7785 2.3207 0.9649 0.9649 1.2022 1.1043 1.1043 0.9429 0.9429 0.6551 0.6551 0.7451 0.7451 0.8313 0.8245 0.8245 0.6313 0.3962 0.3962 0.4725 0.4725 0.4438 0.3963 0.3963 0.0818 0.3478 0.2663 0.2663 0.2560 0.1789 0.1789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -73941.54987325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5701.73272089 PAW double counting = 106277.64023211 -106950.63207297 entropy T*S EENTRO = -0.09949651 eigenvalues EBANDS = -13481.82281160 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1044.66896873 eV energy without entropy = -1044.56947222 energy(sigma->0) = -1044.63580323 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 1744 total energy-change (2. order) :-0.4805508E-01 (-0.1511727E-03) number of electron 1154.0000451 magnetization augmentation part 164.2917728 magnetization Broyden mixing: rms(total) = 0.57940E+00 rms(broyden)= 0.57940E+00 rms(prec ) = 0.78281E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9963 2.9537 2.9537 2.7307 2.7307 2.8079 2.3401 1.3710 1.3710 1.2210 1.0744 1.0744 1.0086 1.0086 1.0151 0.6548 0.6548 0.7723 0.7723 0.7809 0.7809 0.3962 0.3962 0.5691 0.5691 0.5255 0.5255 0.3963 0.3963 0.4399 0.0818 0.3478 0.2663 0.2663 0.2560 0.1789 0.1789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -73942.55151302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5701.73746981 PAW double counting = 106278.48973660 -106951.49252885 entropy T*S EENTRO = -0.09908832 eigenvalues EBANDS = -13480.86343261 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1044.71702381 eV energy without entropy = -1044.61793548 energy(sigma->0) = -1044.68399437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 1672 total energy-change (2. order) :-0.2011616E-01 (-0.1756915E-03) number of electron 1154.0000451 magnetization augmentation part 164.2921198 magnetization Broyden mixing: rms(total) = 0.58178E+00 rms(broyden)= 0.58178E+00 rms(prec ) = 0.78694E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9746 2.9500 2.9500 2.7080 2.7080 2.8058 2.3396 1.3643 1.3643 1.2400 1.0733 1.0733 1.0022 1.0022 1.0181 0.6548 0.6548 0.7742 0.7742 0.7790 0.7790 0.2184 0.5817 0.5817 0.5312 0.5312 0.3962 0.3962 0.4404 0.3963 0.3963 0.3478 0.2663 0.2663 0.2560 0.0818 0.1789 0.1789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -73943.42251887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5701.73611591 PAW double counting = 106279.48181657 -106952.48769179 entropy T*S EENTRO = -0.10032773 eigenvalues EBANDS = -13480.00686666 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1044.73713997 eV energy without entropy = -1044.63681224 energy(sigma->0) = -1044.70369739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 1544 total energy-change (2. order) : 0.4618810E-02 (-0.4231705E-04) number of electron 1154.0000451 magnetization augmentation part 164.2923030 magnetization Broyden mixing: rms(total) = 0.58156E+00 rms(broyden)= 0.58156E+00 rms(prec ) = 0.78660E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9496 2.9494 2.9494 2.7071 2.7071 2.8060 2.3394 1.3643 1.3643 1.2392 1.0736 1.0736 1.0022 1.0022 1.0181 0.7739 0.7739 0.6548 0.6548 0.7791 0.7791 0.2354 0.5813 0.5813 0.5312 0.5312 0.3962 0.3962 0.4403 0.3963 0.3963 0.3478 0.2663 0.2663 0.2560 0.0818 0.1789 0.1789 0.0128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -73943.45580307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5701.73547726 PAW double counting = 106279.47385808 -106952.47936864 entropy T*S EENTRO = -0.10008563 eigenvalues EBANDS = -13479.96893176 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1044.73252116 eV energy without entropy = -1044.63243553 energy(sigma->0) = -1044.69915928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) : 0.5206764E-02 (-0.2488469E-05) number of electron 1154.0000451 magnetization augmentation part 164.2922122 magnetization Broyden mixing: rms(total) = 0.58111E+00 rms(broyden)= 0.58111E+00 rms(prec ) = 0.78603E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0315 3.1116 3.1116 3.0512 3.0512 2.7222 2.3727 1.6956 1.6956 1.2218 1.2218 1.1059 1.1059 1.0616 1.0616 0.9472 0.9472 0.6550 0.6550 0.6741 0.6741 0.7513 0.7513 0.6850 0.6850 0.5809 0.3962 0.3962 0.5143 0.5143 0.4413 0.3963 0.3963 0.0818 0.3478 0.2663 0.2663 0.2560 0.1789 0.1789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -73943.57181252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5701.73572229 PAW double counting = 106279.22821289 -106952.23497137 entropy T*S EENTRO = -0.09943945 eigenvalues EBANDS = -13479.84735884 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1044.72731439 eV energy without entropy = -1044.62787494 energy(sigma->0) = -1044.69416791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.5910370E-01 (-0.1702453E-03) number of electron 1154.0000451 magnetization augmentation part 164.2886907 magnetization Broyden mixing: rms(total) = 0.57413E+00 rms(broyden)= 0.57413E+00 rms(prec ) = 0.77596E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0256 3.1444 3.1444 3.1953 3.1953 2.7209 2.3754 1.7072 1.7072 1.3377 1.3377 1.0984 1.0984 1.0536 1.0536 0.9668 0.9668 0.6549 0.6549 0.6653 0.6653 0.7565 0.7565 0.6587 0.6587 0.3962 0.3962 0.5560 0.5094 0.5094 0.3963 0.3963 0.4417 0.0818 0.3478 0.2663 0.2663 0.2560 0.1789 0.1789 0.2722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -73944.53245668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5701.72592925 PAW double counting = 106279.02329969 -106952.02914041 entropy T*S EENTRO = -0.09103256 eigenvalues EBANDS = -13478.82714258 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1044.66821069 eV energy without entropy = -1044.57717813 energy(sigma->0) = -1044.63786650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 46) --------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.5516597E-01 ( 0.4404832E-03) number of electron 1154.0000451 magnetization augmentation part 164.2805535 magnetization Broyden mixing: rms(total) = 0.56869E+00 rms(broyden)= 0.56867E+00 rms(prec ) = 0.76894E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0311 2.9837 2.9837 3.1672 3.1672 2.7734 2.3889 1.6236 1.6236 1.3150 1.3290 1.3290 1.1417 1.1417 1.0289 1.0289 0.9792 0.9792 0.6548 0.6548 0.7220 0.7220 0.7587 0.7587 0.6065 0.6065 0.5916 0.5916 0.3962 0.3962 0.5112 0.5112 0.4411 0.3963 0.3963 0.0818 0.3478 0.2663 0.2663 0.2560 0.1789 0.1789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -73945.84186428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5701.71472095 PAW double counting = 106280.11956732 -106953.12401158 entropy T*S EENTRO = -0.07765390 eigenvalues EBANDS = -13477.46613583 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1044.61304472 eV energy without entropy = -1044.53539082 energy(sigma->0) = -1044.58716009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 47) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) : 0.8758367E-01 ( 0.3397806E-02) number of electron 1154.0000450 magnetization augmentation part 164.2869791 magnetization Broyden mixing: rms(total) = 0.55459E+00 rms(broyden)= 0.55456E+00 rms(prec ) = 0.75149E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0362 3.3811 3.3811 2.8182 2.8182 2.7607 2.3863 1.9662 1.6093 1.6093 1.4040 1.4040 1.1183 1.1183 1.0055 1.0055 1.0108 1.0108 0.6548 0.6548 0.7180 0.7180 0.7616 0.7616 0.5829 0.5829 0.3962 0.3962 0.5868 0.5868 0.5184 0.5184 0.3963 0.3963 0.4417 0.4646 0.0818 0.3478 0.2663 0.2663 0.2560 0.1789 0.1789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -73943.34925852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5701.71360521 PAW double counting = 106279.11091348 -106952.09892219 entropy T*S EENTRO = -0.10391664 eigenvalues EBANDS = -13479.86021499 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1044.52546106 eV energy without entropy = -1044.42154441 energy(sigma->0) = -1044.49082218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 48) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) : 0.3738713E+00 (-0.7227118E-02) number of electron 1154.0000451 magnetization augmentation part 164.2750194 magnetization Broyden mixing: rms(total) = 0.51407E+00 rms(broyden)= 0.51406E+00 rms(prec ) = 0.69665E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0557 3.3379 3.3379 2.8911 2.8971 2.8971 2.7647 2.3833 1.5805 1.5805 1.4130 1.4130 1.1023 1.1023 1.0477 1.0477 0.9511 0.9511 0.8036 0.8036 0.6548 0.6548 0.7425 0.7425 0.6841 0.6841 0.5566 0.5566 0.5949 0.5949 0.3962 0.3962 0.5112 0.5112 0.4411 0.3963 0.3963 0.0818 0.3478 0.2663 0.2663 0.2560 0.1789 0.1789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -73939.86654127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5701.68547184 PAW double counting = 106279.53503007 -106952.48302768 entropy T*S EENTRO = -0.10622354 eigenvalues EBANDS = -13482.97863177 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1044.15158974 eV energy without entropy = -1044.04536620 energy(sigma->0) = -1044.11618189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 49) --------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2283162E+00 (-0.8912543E-02) number of electron 1154.0000452 magnetization augmentation part 164.2618278 magnetization Broyden mixing: rms(total) = 0.48209E+00 rms(broyden)= 0.48208E+00 rms(prec ) = 0.65326E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0848 3.4138 3.4521 3.4521 3.2443 3.2443 2.8388 2.3825 1.5405 1.5405 1.4266 1.4266 0.9972 0.9972 0.9846 0.9846 1.0490 1.0490 0.9766 0.9766 0.6548 0.6548 0.8444 0.7573 0.7573 0.5763 0.5763 0.7052 0.6162 0.6162 0.3962 0.3962 0.5136 0.5136 0.3963 0.3963 0.4411 0.0818 0.3478 0.2663 0.2663 0.2560 0.1789 0.1789 0.3676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -73933.93203458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5701.67396903 PAW double counting = 106278.66949267 -106951.58490045 entropy T*S EENTRO = -0.10292618 eigenvalues EBANDS = -13488.70920666 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1043.92327357 eV energy without entropy = -1043.82034739 energy(sigma->0) = -1043.88896484 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 50) --------------------------------------- eigenvalue-minimisations : 1712 total energy-change (2. order) : 0.1886181E+00 (-0.1278357E-01) number of electron 1154.0000453 magnetization augmentation part 164.2408700 magnetization Broyden mixing: rms(total) = 0.45634E+00 rms(broyden)= 0.45633E+00 rms(prec ) = 0.61784E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1289 5.2832 3.3635 3.3635 3.0902 3.0902 2.7909 2.2019 1.4941 1.4941 1.6312 1.6312 0.7065 0.7065 0.9969 0.9969 0.9294 0.9294 0.8644 0.8644 0.6248 0.6248 0.7227 0.7227 0.6658 0.6658 0.5422 0.5422 0.0306 0.1303 0.1303 0.5318 0.5318 0.4972 0.1101 0.1703 0.3901 0.3424 0.2404 0.2404 0.2705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -73925.87809007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5701.67196319 PAW double counting = 106275.97135911 -106948.84372401 entropy T*S EENTRO = -0.10163789 eigenvalues EBANDS = -13496.61685841 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1043.73465548 eV energy without entropy = -1043.63301759 energy(sigma->0) = -1043.70077618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 51) --------------------------------------- eigenvalue-minimisations : 1584 total energy-change (2. order) :-0.2528612E-01 (-0.4113304E-02) number of electron 1154.0000453 magnetization augmentation part 164.2397527 magnetization Broyden mixing: rms(total) = 0.46959E+00 rms(broyden)= 0.46958E+00 rms(prec ) = 0.63477E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1359 6.1090 6.1090 3.1331 3.1331 2.7843 2.2213 1.4857 1.4857 1.6251 1.6251 0.8359 0.8359 0.4715 1.0017 1.0017 0.9172 0.9172 0.8812 0.8812 0.6136 0.6136 0.7104 0.7104 0.0308 0.3288 0.3288 0.5202 0.5202 0.6593 0.6593 0.1013 0.1013 0.5288 0.5288 0.4689 0.3849 0.3849 0.1769 0.2385 0.2385 0.2690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -73923.59946942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5701.67493394 PAW double counting = 106276.26149672 -106949.12510501 entropy T*S EENTRO = -0.10023899 eigenvalues EBANDS = -13498.93389143 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1043.75994160 eV energy without entropy = -1043.65970261 energy(sigma->0) = -1043.72652860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 52) --------------------------------------- eigenvalue-minimisations : 1576 total energy-change (2. order) :-0.2182486E-03 (-0.1951016E-03) number of electron 1154.0000453 magnetization augmentation part 164.2396892 magnetization Broyden mixing: rms(total) = 0.46942E+00 rms(broyden)= 0.46942E+00 rms(prec ) = 0.63456E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1450 6.6766 6.6766 3.2377 3.2377 2.7853 2.2179 1.4930 1.4930 1.6178 1.6178 0.9429 0.9429 0.5377 1.0039 1.0039 0.8945 0.8945 0.8911 0.8911 0.5919 0.5919 0.7099 0.7099 0.6591 0.6591 0.5062 0.5062 0.3188 0.3188 0.0026 0.5442 0.4865 0.4865 0.0676 0.1069 0.1069 0.3768 0.3768 0.1662 0.2368 0.2368 0.2691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -73923.77916651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5701.67455960 PAW double counting = 106276.41176129 -106949.27578457 entropy T*S EENTRO = -0.10027928 eigenvalues EBANDS = -13498.75358298 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1043.76015985 eV energy without entropy = -1043.65988057 energy(sigma->0) = -1043.72673342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 53) --------------------------------------- eigenvalue-minimisations : 1464 total energy-change (2. order) :-0.1238329E-01 (-0.1797850E-04) number of electron 1154.0000453 magnetization augmentation part 164.2401503 magnetization Broyden mixing: rms(total) = 0.47142E+00 rms(broyden)= 0.47142E+00 rms(prec ) = 0.63689E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1268 6.6266 6.6266 3.2678 3.2678 2.8050 2.2091 1.5101 1.5101 1.6006 1.6006 0.9992 0.9992 0.9890 0.9890 0.3590 0.3590 0.9133 0.9133 0.8657 0.8657 0.5442 0.5442 0.7010 0.7010 0.6648 0.6648 0.0209 0.4971 0.4971 0.3189 0.3189 0.5545 0.1262 0.1262 0.2225 0.2225 0.4735 0.4735 0.3841 0.3841 0.2077 0.2499 0.2797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -73923.81916836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5701.67618204 PAW double counting = 106276.06792205 -106948.93589624 entropy T*S EENTRO = -0.09947630 eigenvalues EBANDS = -13498.72443893 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1043.77254314 eV energy without entropy = -1043.67306683 energy(sigma->0) = -1043.73938437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 54) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) : 0.2109716E-01 (-0.4510025E-03) number of electron 1154.0000453 magnetization augmentation part 164.2354242 magnetization Broyden mixing: rms(total) = 0.46880E+00 rms(broyden)= 0.46880E+00 rms(prec ) = 0.63287E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1255 6.6953 6.6953 3.2692 3.2692 2.8259 2.2203 1.5115 1.5115 1.5855 1.5855 0.7620 0.7620 0.8992 0.8992 0.9724 0.9724 0.9207 0.9207 0.8571 0.8571 0.1063 0.6985 0.6985 0.5225 0.5225 0.3237 0.3237 0.6661 0.6661 0.5002 0.5002 0.2739 0.2739 0.0988 0.0988 0.5529 0.1817 0.2349 0.2349 0.2690 0.4572 0.4572 0.4592 0.4080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -73921.94434784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5701.67860887 PAW double counting = 106275.41302968 -106948.27641117 entropy T*S EENTRO = -0.09995685 eigenvalues EBANDS = -13500.58470127 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1043.75144598 eV energy without entropy = -1043.65148913 energy(sigma->0) = -1043.71812703 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 55) --------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.9358901E-02 (-0.1001502E-03) number of electron 1154.0000454 magnetization augmentation part 164.2353778 magnetization Broyden mixing: rms(total) = 0.46763E+00 rms(broyden)= 0.46763E+00 rms(prec ) = 0.63129E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9251 2.6923 2.6923 2.4017 2.4017 2.0260 1.9343 2.2732 1.5903 1.5903 1.0142 1.0142 1.1917 1.1917 0.9267 0.9267 0.8368 0.8368 0.9489 0.5784 0.5784 0.7532 0.7532 0.6530 0.6530 0.0386 0.5501 0.5173 0.5173 0.2839 0.2839 0.4118 0.4118 0.3995 0.1176 0.1176 0.0806 0.1408 0.1408 0.2891 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -73921.95452169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5701.67856147 PAW double counting = 106275.36017719 -106948.22230370 entropy T*S EENTRO = -0.10002183 eigenvalues EBANDS = -13500.56631111 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1043.74208708 eV energy without entropy = -1043.64206525 energy(sigma->0) = -1043.70874647 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 56) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) :-0.4035613E+02 (-0.3448253E+01) number of electron 1154.0000582 magnetization augmentation part 163.1619360 magnetization Broyden mixing: rms(total) = 0.52830E+01 rms(broyden)= 0.52765E+01 rms(prec ) = 0.72175E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8998 2.1017 2.3871 2.3871 2.6787 2.6787 1.7767 2.3485 1.5939 1.5939 1.2159 1.2159 0.9508 0.9508 0.8600 0.8600 0.9042 0.9042 0.9498 0.5608 0.5608 0.7496 0.7496 0.6469 0.6469 0.5508 0.5341 0.5341 0.0386 0.2951 0.2951 0.3839 0.3839 0.4130 0.3096 0.0006 0.2445 0.1380 0.1380 0.0802 0.1340 0.1463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -73868.32233296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5701.67052362 PAW double counting = 106255.54711196 -106928.02760759 entropy T*S EENTRO = -0.04026873 eigenvalues EBANDS = -13594.98797687 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1084.09821796 eV energy without entropy = -1084.05794924 energy(sigma->0) = -1084.08479505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 57) --------------------------------------- eigenvalue-minimisations : 1576 total energy-change (2. order) : 0.8059280E+00 (-0.1481929E+00) number of electron 1154.0000584 magnetization augmentation part 163.1615312 magnetization Broyden mixing: rms(total) = 0.53186E+01 rms(broyden)= 0.53183E+01 rms(prec ) = 0.72635E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8904 2.1363 2.1363 2.3628 2.3628 2.6743 2.6743 2.3327 1.5729 1.5729 1.2214 1.2214 1.0127 1.0127 0.9015 0.9015 0.8473 0.8473 0.9303 0.5652 0.5652 0.7345 0.7345 0.6218 0.6218 0.6548 0.5508 0.5508 0.4308 0.4308 0.2960 0.2960 0.0529 0.4063 0.0041 0.1154 0.1154 0.2894 0.2507 0.0422 0.1254 0.1388 0.0835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -73868.59789862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5701.91826451 PAW double counting = 106255.16840036 -106927.64562880 entropy T*S EENTRO = -0.04022645 eigenvalues EBANDS = -13594.15753354 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1083.29228995 eV energy without entropy = -1083.25206350 energy(sigma->0) = -1083.27888113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 58) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) : 0.2671037E-01 (-0.2290646E-02) number of electron 1154.0000584 magnetization augmentation part 163.1541017 magnetization Broyden mixing: rms(total) = 0.53203E+01 rms(broyden)= 0.53202E+01 rms(prec ) = 0.72666E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8635 2.4174 2.4174 2.6759 2.6759 1.8588 1.8588 2.3265 1.5676 1.5676 1.2215 1.2215 1.0390 1.0390 0.8894 0.8894 0.8344 0.8344 0.9067 0.5651 0.5651 0.7720 0.7302 0.7302 0.6493 0.6493 0.5150 0.5150 0.4285 0.4285 0.0815 0.0815 0.4152 0.2859 0.2859 0.0039 0.1186 0.1186 0.2896 0.2511 0.0634 0.1348 0.1251 0.0871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -73868.29511246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5702.03468546 PAW double counting = 106255.67884660 -106928.15483855 entropy T*S EENTRO = -0.03995635 eigenvalues EBANDS = -13594.55153687 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1083.26557957 eV energy without entropy = -1083.22562322 energy(sigma->0) = -1083.25226079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 59) --------------------------------------- eigenvalue-minimisations : 1584 total energy-change (2. order) : 0.1345923E+00 (-0.9966829E-04) number of electron 1154.0000584 magnetization augmentation part 163.1526217 magnetization Broyden mixing: rms(total) = 0.53211E+01 rms(broyden)= 0.53211E+01 rms(prec ) = 0.72670E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8733 3.1047 2.4637 2.4637 2.6959 2.6959 2.3405 1.5591 1.5591 0.7658 0.7658 1.2317 1.2317 1.0682 1.0682 0.9038 0.9038 0.8230 0.8230 0.8469 0.5756 0.5756 0.7619 0.7619 0.6271 0.6271 0.6365 0.6365 0.1111 0.5252 0.4268 0.4268 0.3959 0.3111 0.3111 0.0040 0.1052 0.1052 0.2538 0.2538 0.0746 0.1102 0.1102 0.1302 0.2513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -73868.50465372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5702.06171799 PAW double counting = 106257.30246887 -106929.78430980 entropy T*S EENTRO = -0.04018372 eigenvalues EBANDS = -13594.22835946 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1083.13098724 eV energy without entropy = -1083.09080352 energy(sigma->0) = -1083.11759267 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 60) --------------------------------------- eigenvalue-minimisations : 1584 total energy-change (2. order) : 0.5652994E+00 (-0.2049930E-03) number of electron 1154.0000584 magnetization augmentation part 163.1526217 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -73869.61901379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5702.06225268 PAW double counting = 106261.11393626 -106933.63003120 entropy T*S EENTRO = -0.03818491 eigenvalues EBANDS = -13592.51697943 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1082.56568780 eV energy without entropy = -1082.52750289 energy(sigma->0) = -1082.55295949 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.0311 2 -58.1170 3 -57.8684 4 -57.1827 5 -59.6556 6 -58.2815 7 -58.5358 8 -58.1408 9 -56.9088 10 -60.9863 11 -59.0352 12 -59.2851 13 -58.7052 14 -58.4702 15 -60.1864 16 -60.3946 17 -58.4555 18 -59.8635 19 -59.4134 20 -58.8118 21 -57.7690 22 -58.2889 23 -57.7737 24 -57.4503 25 -59.4774 26 -59.4106 27 -59.2149 28 -59.6174 29 -58.2540 30 -57.5587 31 -59.1772 32 -59.1200 33 -59.5306 34 -60.2240 35 -62.3131 36 -59.6255 37 -59.9086 38 -59.1414 39 -59.0211 40 -61.5470 41 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-81.7423 123 -81.8497 124 -82.0482 125 -81.7847 126 -81.7913 127 -83.7241 128 -82.8980 129 -83.0885 130 -83.1324 131 -81.6279 132 -81.6667 133 -81.7942 134 -81.5294 135 -81.8886 136 -81.9232 137 -75.2972 138 -82.2108 139 -82.4777 140 -82.0596 141 -82.0999 142 -81.9488 143 -82.1351 144 -82.0464 145 -81.6924 146 -81.9295 147 -81.4231 148 -81.1708 149 -80.5614 150 -81.3303 151 -82.2075 152 -81.9900 153 -84.3267 154 -84.7288 155 -82.6628 156 -82.7201 157 -82.2941 158 -83.2421 159 -83.3819 160 -83.1747 161 -82.2840 162 -81.3545 163 -82.5161 164 -71.3059 165 -81.7395 166 -77.5647 167 -82.2356 168 -80.3783 169 -80.8551 170 -80.4139 171 -81.8143 172 -82.7208 173 -81.1805 174 -80.9585 175 -81.2235 176 -81.5067 177 -82.2295 178 -82.3256 179 -82.2122 180 -81.8878 181 -76.7131 182 -74.8790 183 -77.3645 184 -75.5140 185 -76.5067 186 -78.4515 187 -79.6748 188 -79.0949 189 -77.5236 190 -80.5060 191 -77.4374 192 -78.1316 193 -37.8891 194 -38.6122 E-fermi : -0.4705 XC(G=0): -7.9368 alpha+bet : -5.8793 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-------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.185 13.544 -0.003 0.009 0.002 0.009 -0.026 -0.006 13.544 18.010 -0.004 0.011 0.002 0.012 -0.035 -0.007 -0.003 -0.004 -4.350 0.001 -0.009 8.527 -0.003 0.017 0.009 0.011 0.001 -4.346 -0.004 -0.003 8.519 0.007 0.002 0.002 -0.009 -0.004 -4.347 0.017 0.007 8.519 0.009 0.012 8.527 -0.003 0.017 -18.850 0.006 -0.036 -0.026 -0.035 -0.003 8.519 0.007 0.006 -18.834 -0.015 -0.006 -0.007 0.017 0.007 8.519 -0.036 -0.015 -18.833 total augmentation occupancy for first ion, spin component: 1 7.215 -3.333 -0.078 0.269 0.087 -0.022 0.075 0.023 -3.333 1.747 0.095 -0.303 -0.085 0.016 -0.055 -0.016 -0.078 0.095 1.391 0.058 -0.144 0.131 0.002 0.008 0.269 -0.303 0.058 1.450 -0.053 0.002 0.128 0.004 0.087 -0.085 -0.144 -0.053 1.493 0.008 0.005 0.130 -0.022 0.016 0.131 0.002 0.008 0.015 0.000 0.003 0.075 -0.055 0.002 0.128 0.005 0.000 0.014 0.002 0.023 -0.016 0.008 0.004 0.130 0.003 0.002 0.014 ------------------------ aborting loop EDIFF was not reached (unconverged) ---------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The electronic self-consistency was not achieved in the given | | number of steps (NELM). The forces and other quantities evaluated | | might not be reliable so examine the results carefully. If you find | | spurious results, we suggest increasing NELM, if you were close to | | convergence or switching to a different ALGO or adjusting the | | density mixing parameters otherwise. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 2087.31724 2087.31724 2087.31724 Ewald 10337.96840 -8951.90618-15297.77189 4190.72615 1038.21000 -260.57383 Hartree 40226.80131 19868.27777 15033.48153 4224.63498 1327.22328 -774.25813 E(xc) -6062.74898 -6061.16896 -6060.13764 -1.62399 -0.78672 1.65498 Local -68445.22594-28616.01492-17372.20797 -8554.59799 -2427.56096 1143.59186 n-local -5265.31197 -5260.89974 -5253.05067 -7.78999 3.09849 -10.30410 augment 2182.37148 2163.30709 2156.09783 20.10691 6.82213 -9.98833 Kinetic 24991.72007 24872.35983 24805.28953 137.49199 39.93116 -44.49111 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 52.8916111 101.2721334 99.0179664 8.9480619 -13.0626229 45.6313422 in kB 33.8675729 64.8466041 63.4032152 5.7296258 -8.3642628 29.2186753 external PRESSURE = 54.0391307 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2502.15 direct lattice vectors reciprocal lattice vectors 13.575977240 0.000000000 0.000000000 0.073659522 0.000000000 0.000000000 0.000000000 13.575977240 0.000000000 0.000000000 0.073659522 0.000000000 0.000000000 0.000000000 13.575977240 0.000000000 0.000000000 0.073659522 length of vectors 13.575977240 13.575977240 13.575977240 0.073659522 0.073659522 0.073659522 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.167582 6.45750 0.23427 0.09572 0.087031 0.228757 -0.121924 11.10199 12.93057 2.12643 -0.136591 0.646867 0.302895 8.81600 9.90647 1.29686 0.312989 -0.478824 0.550283 8.95802 9.72554 10.63997 -0.174522 0.219686 -0.161708 9.22390 0.09732 10.12675 0.187681 -0.640864 -0.086234 8.33930 11.77099 7.95609 -0.377177 0.127629 -0.107317 10.50432 13.05493 8.47763 0.503640 0.516292 0.018895 13.27670 3.52233 13.27341 -0.231979 0.112239 0.102018 10.33058 7.74645 2.05046 0.985221 -0.517527 -0.093200 1.69333 8.99285 4.17754 0.224577 0.136112 -0.382867 3.89883 2.23887 4.51524 -0.074561 -0.419794 -2.009510 10.45062 13.51255 13.55072 -0.497051 -1.556575 0.655004 1.51249 12.88858 12.41000 0.126489 0.076010 -0.018670 6.86463 0.60444 8.84435 0.774235 -0.204799 -1.586511 2.22031 10.79910 10.99618 0.587551 -0.251186 0.751154 12.87759 7.93787 10.59462 -0.293369 0.229369 -0.024385 7.60322 5.25500 10.57027 0.274126 -0.891560 -2.390202 4.48792 5.98714 12.34863 0.272500 0.452707 0.604017 9.99663 11.44030 9.87368 -0.178049 0.514322 0.177099 11.74441 3.78928 0.90533 0.021776 -0.013599 0.080756 5.94463 12.73616 11.81155 0.078863 -0.136608 -0.315827 ----------------------------------------------------------------------------------- total drift: 0.072628 -1.249238 -0.496926 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1082.5656877971 eV energy without entropy= -1082.5275028866 energy(sigma->0) = -1082.55295949 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 4.6 % volume of typ 2: 7.5 % volume of typ 3: 0.8 % volume of typ 4: 0.0 % total charge # of ion s p d tot ------------------------------------------ 1 0.669 1.331 0.079 2.078 2 0.676 1.327 0.076 2.079 3 0.668 1.345 0.082 2.095 4 0.668 1.373 0.071 2.112 5 0.636 1.295 0.137 2.068 6 0.671 1.357 0.085 2.114 7 0.672 1.336 0.081 2.089 8 0.678 1.350 0.081 2.108 9 0.671 1.375 0.090 2.136 10 0.638 1.321 0.159 2.118 11 0.667 1.345 0.085 2.098 12 0.671 1.351 0.086 2.109 13 0.673 1.351 0.083 2.107 14 0.664 1.356 0.079 2.099 15 0.635 1.295 0.138 2.068 16 0.717 1.742 0.093 2.552 17 0.822 1.076 0.075 1.974 18 0.679 1.369 0.088 2.136 19 0.670 1.364 0.089 2.124 20 0.671 1.378 0.136 2.185 21 0.680 1.392 0.051 2.122 22 0.694 1.447 0.064 2.205 23 0.687 1.402 0.054 2.143 24 0.706 1.649 0.057 2.411 25 0.685 1.449 0.155 2.288 26 0.665 1.318 0.088 2.071 27 0.670 1.336 0.083 2.089 28 0.679 1.283 0.073 2.035 29 0.696 1.457 0.055 2.207 30 0.686 1.680 0.055 2.421 31 0.672 1.285 0.078 2.035 32 0.673 1.306 0.080 2.059 33 0.666 1.320 0.090 2.076 34 0.689 1.824 0.086 2.599 35 0.652 1.346 0.145 2.143 36 0.658 1.343 0.109 2.109 37 0.657 1.323 0.118 2.099 38 0.666 1.358 0.085 2.109 39 0.665 1.360 0.089 2.114 40 0.645 1.327 0.146 2.117 41 0.670 1.349 0.083 2.102 42 0.664 1.357 0.091 2.112 43 0.665 1.349 0.084 2.098 44 0.666 1.376 0.078 2.121 45 0.637 1.307 0.143 2.088 46 0.664 1.364 0.097 2.125 47 0.696 1.884 0.097 2.677 48 0.671 1.344 0.086 2.100 49 0.697 1.664 0.059 2.420 50 0.641 1.297 0.138 2.076 51 0.689 1.506 0.036 2.231 52 0.672 1.415 0.055 2.142 53 0.663 1.361 0.054 2.078 54 0.652 1.296 0.106 2.054 55 0.636 1.302 0.142 2.079 56 0.677 1.347 0.081 2.106 57 0.665 1.333 0.083 2.080 58 0.665 1.346 0.088 2.099 59 0.660 1.342 0.114 2.116 60 0.637 1.297 0.138 2.072 61 1.485 3.717 0.012 5.213 62 1.482 3.722 0.011 5.215 63 1.481 3.729 0.011 5.220 64 1.483 3.727 0.012 5.221 65 1.485 3.737 0.012 5.234 66 1.482 3.717 0.011 5.210 67 1.481 3.721 0.011 5.212 68 1.482 3.720 0.012 5.214 69 1.481 3.726 0.012 5.219 70 1.483 3.726 0.013 5.222 71 1.484 3.734 0.012 5.231 72 1.485 3.733 0.012 5.230 73 1.484 3.744 0.012 5.240 74 1.483 3.731 0.012 5.226 75 1.483 3.734 0.011 5.229 76 1.484 3.737 0.012 5.232 77 1.484 3.716 0.007 5.207 78 1.483 3.762 0.014 5.259 79 1.484 3.754 0.014 5.252 80 1.485 3.741 0.013 5.238 81 1.485 3.729 0.012 5.227 82 1.484 3.725 0.012 5.222 83 1.484 3.732 0.012 5.228 84 1.488 3.768 0.014 5.270 85 1.485 3.733 0.012 5.230 86 1.484 3.736 0.012 5.233 87 1.484 3.727 0.012 5.223 88 1.483 3.741 0.012 5.236 89 1.486 3.713 0.013 5.212 90 1.483 3.728 0.012 5.223 91 1.490 3.843 0.018 5.351 92 1.490 3.845 0.017 5.353 93 1.484 3.734 0.012 5.231 94 1.491 3.729 0.014 5.233 95 1.492 3.778 0.012 5.282 96 1.486 3.735 0.013 5.234 97 1.488 3.743 0.014 5.245 98 1.489 3.721 0.013 5.223 99 1.484 3.711 0.013 5.207 100 1.484 3.716 0.013 5.213 101 1.486 3.765 0.012 5.263 102 1.490 3.739 0.012 5.240 103 1.488 3.741 0.014 5.243 104 1.488 3.758 0.015 5.261 105 1.537 4.274 0.009 5.820 106 1.485 3.732 0.012 5.230 107 1.488 3.809 0.014 5.311 108 1.485 3.737 0.013 5.235 109 1.484 3.749 0.014 5.247 110 1.487 3.732 0.014 5.233 111 1.484 3.737 0.013 5.234 112 1.486 3.722 0.013 5.222 113 1.485 3.763 0.013 5.262 114 1.486 3.728 0.013 5.226 115 1.486 3.773 0.014 5.273 116 1.486 3.726 0.011 5.224 117 1.485 3.693 0.011 5.188 118 1.478 1.986 0.008 3.472 119 1.490 3.751 0.013 5.253 120 1.484 3.753 0.012 5.250 121 1.488 3.749 0.013 5.250 122 1.486 3.726 0.013 5.226 123 1.487 3.734 0.013 5.234 124 1.487 3.745 0.013 5.245 125 1.492 3.768 0.011 5.271 126 1.488 3.715 0.014 5.218 127 1.491 3.853 0.018 5.362 128 1.488 3.751 0.015 5.254 129 1.485 3.741 0.014 5.240 130 1.489 3.762 0.015 5.265 131 1.484 3.734 0.013 5.231 132 1.484 3.732 0.012 5.227 133 1.483 3.733 0.012 5.228 134 1.486 3.724 0.013 5.224 135 1.486 3.737 0.011 5.234 136 1.488 3.747 0.011 5.245 137 1.479 1.946 0.008 3.433 138 1.486 3.744 0.014 5.245 139 1.485 3.760 0.013 5.259 140 1.487 3.723 0.013 5.223 141 1.490 3.738 0.013 5.241 142 1.487 3.736 0.013 5.236 143 1.488 3.748 0.012 5.247 144 1.488 3.737 0.014 5.239 145 1.485 3.721 0.012 5.219 146 1.485 3.734 0.013 5.231 147 1.486 3.733 0.012 5.231 148 1.484 3.748 0.013 5.245 149 1.489 3.708 0.014 5.210 150 1.484 3.748 0.013 5.244 151 1.492 3.775 0.012 5.279 152 1.489 3.718 0.014 5.222 153 1.493 3.862 0.020 5.374 154 1.492 3.874 0.020 5.385 155 1.487 3.731 0.013 5.231 156 1.494 3.761 0.012 5.267 157 1.486 3.730 0.013 5.229 158 1.487 3.752 0.014 5.253 159 1.487 3.733 0.014 5.234 160 1.488 3.736 0.016 5.240 161 1.488 3.750 0.013 5.250 162 1.505 3.586 0.009 5.099 163 1.491 3.749 0.010 5.251 164 1.458 0.007 0.000 1.465 165 1.487 3.715 0.011 5.213 166 1.489 3.844 0.001 5.334 167 1.484 3.747 0.011 5.241 168 1.485 3.716 0.013 5.215 169 1.485 3.745 0.014 5.244 170 1.484 3.713 0.013 5.210 171 1.490 3.757 0.009 5.257 172 1.536 4.265 0.010 5.810 173 1.484 3.720 0.013 5.218 174 1.484 3.709 0.011 5.204 175 1.483 3.749 0.012 5.244 176 1.488 3.754 0.011 5.253 177 1.487 3.754 0.013 5.255 178 1.484 3.732 0.012 5.228 179 1.484 3.744 0.012 5.241 180 1.483 3.733 0.012 5.229 181 1.251 2.937 0.020 4.209 182 1.283 3.040 0.020 4.344 183 1.242 2.975 0.021 4.238 184 1.283 2.867 0.025 4.175 185 1.291 2.941 0.032 4.264 186 1.306 2.732 0.025 4.062 187 1.264 3.022 0.030 4.316 188 1.251 3.034 0.028 4.313 189 1.245 2.965 0.019 4.229 190 1.286 3.040 0.029 4.354 191 1.245 2.958 0.019 4.222 192 1.255 2.956 0.021 4.233 193 0.168 0.002 0.000 0.170 194 0.169 0.002 0.000 0.171 -------------------------------------------------- tot 234.24 561.37 7.29 802.90 total amount of memory used by VASP MPI-rank0 273410. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 23950. kBytes fftplans : 24743. kBytes grid : 63739. kBytes one-center: 595. kBytes wavefun : 130383. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 224.900 User time (sec): 200.661 System time (sec): 24.240 Elapsed time (sec): 225.522 Maximum memory used (kb): 950132. Average memory used (kb): N/A Minor page faults: 294199 Major page faults: 9 Voluntary context switches: 6097