vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.01 16:21:02 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title 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 = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 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 = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-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 Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title 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 0.129 0.127 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.375 0.121 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.302 0.088 0.608- 55 1.62 45 1.63 35 1.64 78 1.65 4 0.102 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.095 0.379 0.462- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.353 0.368 0.228- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.346 0.344 0.536- 39 1.64 43 1.64 35 1.66 41 1.67 8 0.130 0.628 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.381 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.332 0.589 0.618- 39 1.62 99 1.63 51 1.64 94 1.66 11 0.115 0.893 0.146- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.089 0.873 0.463- 53 1.62 33 1.62 88 1.63 59 1.64 13 0.361 0.869 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.348 0.838 0.539- 51 1.62 57 1.62 55 1.63 59 1.63 15 0.626 0.170 0.386- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.871 0.096 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.815 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.598 0.366 0.148- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.601 0.422 0.461- 41 1.62 80 1.62 68 1.63 74 1.63 20 0.848 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.840 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.633 0.676 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.877 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.818 0.654 0.649- 92 1.63 97 1.64 82 1.66 62 1.68 25 0.605 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.591 0.922 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.858 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.843 0.855 0.544- 90 1.64 82 1.64 88 1.67 86 1.72 29 0.966 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67 30 0.544 0.216 0.647- 95 1.62 78 1.62 96 1.65 76 1.67 31 0.566 0.514 0.693- 92 1.63 94 1.63 100 1.64 95 1.65 32 0.073 0.015 0.103- 102 1.00 11 1.61 33 0.082 0.028 0.438- 12 1.62 1 1.63 34 0.302 0.240 0.268- 2 1.63 6 1.63 35 0.297 0.186 0.552- 3 1.64 7 1.66 36 0.155 0.268 0.107- 103 0.97 4 1.67 37 0.157 0.276 0.415- 1 1.62 5 1.62 38 0.419 0.489 0.268- 9 1.62 6 1.63 39 0.361 0.435 0.595- 10 1.62 7 1.64 40 0.466 0.308 0.184- 6 1.63 18 1.63 41 0.449 0.374 0.480- 19 1.62 7 1.67 42 0.224 0.435 0.194- 6 1.63 4 1.63 43 0.200 0.407 0.513- 5 1.60 7 1.64 44 0.268 0.070 0.356- 1 1.63 2 1.63 45 0.151 0.068 0.638- 111 0.98 3 1.63 46 0.015 0.144 0.336- 16 1.62 1 1.62 47 0.897 0.229 0.659- 17 1.65 29 1.67 48 0.052 0.520 0.109- 104 1.00 4 1.61 49 0.072 0.526 0.431- 5 1.63 8 1.63 50 0.309 0.741 0.268- 9 1.63 13 1.63 51 0.384 0.689 0.566- 14 1.62 10 1.64 52 0.167 0.762 0.106- 105 0.97 11 1.67 53 0.145 0.778 0.412- 12 1.62 8 1.62 54 0.423 0.992 0.268- 2 1.63 13 1.63 55 0.378 0.945 0.591- 3 1.62 14 1.63 56 0.478 0.809 0.185- 13 1.63 25 1.63 57 0.441 0.870 0.483- 26 1.62 14 1.62 58 0.234 0.934 0.192- 13 1.62 11 1.63 59 0.189 0.859 0.519- 14 1.63 12 1.64 60 0.278 0.577 0.358- 8 1.63 9 1.63 61 0.030 0.642 0.327- 23 1.62 8 1.62 62 0.917 0.534 0.680- 29 1.66 24 1.68 63 0.559 0.987 0.104- 106 1.00 25 1.61 64 0.577 0.080 0.441- 26 1.62 15 1.63 65 0.818 0.194 0.256- 16 1.62 20 1.62 66 0.786 0.201 0.556- 21 1.64 17 1.64 67 0.651 0.236 0.108- 107 0.97 18 1.67 68 0.660 0.324 0.410- 15 1.63 19 1.63 69 0.880 0.444 0.283- 23 1.62 20 1.62 70 0.927 0.427 0.586- 21 1.61 29 1.63 71 0.976 0.329 0.186- 20 1.62 4 1.62 72 0.947 0.326 0.487- 21 1.57 5 1.63 73 0.717 0.405 0.194- 20 1.62 18 1.63 74 0.707 0.435 0.514- 21 1.60 19 1.63 75 0.760 0.097 0.360- 15 1.62 16 1.62 76 0.668 0.098 0.650- 17 1.65 30 1.67 77 0.509 0.185 0.338- 15 1.62 2 1.62 78 0.393 0.152 0.661- 30 1.62 3 1.65 79 0.555 0.488 0.105- 108 1.00 18 1.61 80 0.589 0.578 0.438- 19 1.62 22 1.62 81 0.827 0.695 0.251- 23 1.62 27 1.63 82 0.845 0.718 0.585- 28 1.64 24 1.66 83 0.656 0.735 0.107- 109 0.97 25 1.66 84 0.649 0.830 0.411- 26 1.62 22 1.62 85 0.891 0.944 0.281- 16 1.62 27 1.63 86 0.888 0.978 0.594- 17 1.66 28 1.72 87 0.986 0.834 0.183- 27 1.62 11 1.62 88 0.938 0.828 0.486- 12 1.63 28 1.67 89 0.728 0.909 0.191- 27 1.62 25 1.63 90 0.695 0.905 0.519- 28 1.64 26 1.66 91 0.777 0.621 0.360- 22 1.61 23 1.62 92 0.669 0.579 0.645- 24 1.63 31 1.63 93 0.521 0.681 0.334- 22 1.62 9 1.62 94 0.418 0.587 0.679- 31 1.63 10 1.66 95 0.573 0.346 0.688- 30 1.62 31 1.65 96 0.539 0.259 0.579- 110 0.98 30 1.65 97 0.827 0.775 0.698- 112 0.97 24 1.64 98 0.122 0.367 0.674- 113 0.98 29 1.62 99 0.177 0.644 0.633- 114 0.97 10 1.63 100 0.609 0.554 0.758- 115 0.97 31 1.64 101 0.364 0.693 0.800- 116 0.97 117 0.98 102 0.104 0.111 0.107- 32 1.00 103 0.201 0.297 0.072- 36 0.97 104 0.097 0.611 0.109- 48 1.00 105 0.211 0.787 0.071- 52 0.97 106 0.593 0.083 0.108- 63 1.00 107 0.690 0.263 0.072- 67 0.97 108 0.594 0.583 0.108- 79 1.00 109 0.696 0.761 0.071- 83 0.97 110 0.616 0.223 0.557- 96 0.98 111 0.081 0.011 0.620- 45 0.98 112 0.767 0.854 0.694- 97 0.97 113 0.151 0.271 0.677- 98 0.98 114 0.133 0.609 0.667- 99 0.97 115 0.704 0.540 0.770- 100 0.97 116 0.452 0.646 0.801- 101 0.97 117 0.346 0.694 0.759- 101 0.98 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained 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 : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.129125880 0.127357420 0.385736240 0.374795030 0.121255970 0.306871980 0.301909170 0.087576330 0.608310810 0.101505090 0.394800890 0.149396730 0.094500930 0.379254990 0.462287630 0.352544350 0.368142890 0.228349920 0.346141780 0.344081490 0.536051510 0.129931190 0.628481880 0.381694370 0.380687870 0.621551870 0.306382490 0.331618890 0.588642200 0.618322180 0.114591750 0.893315570 0.146303740 0.089363040 0.873287100 0.463284370 0.360695780 0.869046620 0.228215260 0.347882960 0.837608050 0.539406220 0.625871170 0.170492830 0.386450170 0.870542010 0.096205750 0.307921610 0.814887910 0.121307330 0.616680250 0.597741670 0.366303200 0.148258790 0.601094730 0.421982620 0.460705990 0.847977380 0.344851180 0.229207620 0.840304260 0.353009150 0.535871130 0.633249870 0.676118660 0.384866170 0.876939460 0.601922530 0.304795670 0.818155300 0.654422040 0.649467780 0.605048260 0.866828810 0.147321180 0.591114920 0.922174830 0.462946460 0.858074970 0.847602800 0.226156010 0.843358010 0.855317650 0.544392910 0.965576960 0.385753880 0.651269300 0.543641490 0.215555050 0.647220470 0.566053430 0.514399070 0.692768460 0.072547710 0.014514230 0.103073870 0.082462280 0.028032950 0.438210170 0.302433900 0.240054190 0.268136210 0.297219860 0.185551960 0.551549340 0.155377600 0.267973470 0.107323060 0.157147340 0.275867080 0.414711210 0.419133920 0.488873600 0.267613630 0.360892410 0.435145550 0.594539770 0.466145670 0.308220310 0.183813540 0.449404890 0.374230920 0.480382830 0.223678930 0.434804240 0.194128540 0.200260190 0.407271440 0.512984720 0.268303470 0.069554680 0.356021960 0.151487210 0.068379990 0.637522430 0.014977020 0.143995640 0.335854020 0.896921580 0.229460550 0.658726210 0.051752090 0.519632810 0.109437080 0.071863500 0.526388760 0.430994670 0.309286780 0.741453380 0.267959750 0.384023030 0.688698760 0.566455210 0.166765770 0.761914780 0.106381600 0.145008760 0.777587070 0.411852740 0.422718310 0.991544910 0.268027310 0.377737540 0.945310070 0.590925650 0.477563390 0.808700190 0.185321140 0.440804600 0.869538620 0.483365540 0.234484590 0.934279950 0.191899200 0.188870300 0.859219950 0.519233570 0.278047300 0.576667420 0.358149440 0.029693650 0.641605210 0.326713360 0.917397570 0.533953860 0.679901810 0.558936860 0.987112910 0.104242560 0.576514180 0.079560130 0.441229100 0.818402230 0.194216080 0.256218100 0.786288710 0.201284450 0.556194920 0.651463830 0.236125840 0.108005680 0.659781030 0.323992910 0.409940360 0.880049050 0.444190060 0.283287380 0.926723630 0.427074910 0.585683000 0.976088160 0.328623690 0.185624160 0.947427580 0.325797120 0.486854530 0.717237120 0.404613360 0.194278260 0.707424190 0.435157970 0.514232000 0.759774050 0.096805540 0.359557990 0.667734830 0.097950720 0.649970780 0.509230030 0.185260820 0.337651730 0.393330740 0.152405270 0.661106500 0.555169270 0.488305960 0.105449850 0.588838090 0.578330570 0.437799000 0.827126940 0.694994720 0.251159150 0.845101920 0.717522130 0.584794810 0.655579720 0.735173520 0.107241830 0.649412750 0.830028500 0.410661540 0.890537430 0.943917800 0.281303810 0.887972430 0.978250910 0.593509400 0.986075910 0.833925820 0.182596780 0.937623570 0.827905250 0.485738310 0.727744020 0.908842650 0.191363940 0.694680230 0.905301360 0.519017660 0.777189760 0.621330640 0.359507640 0.669189330 0.579153010 0.644872780 0.521155360 0.680751250 0.333947090 0.418306070 0.586738020 0.679335830 0.572575090 0.345998650 0.688305900 0.538650760 0.259402920 0.579044470 0.826756130 0.775127940 0.697914180 0.121645990 0.366722510 0.674150560 0.177236420 0.643993000 0.632630420 0.608827100 0.553782330 0.758496160 0.364318980 0.693364080 0.799502340 0.104125980 0.111370880 0.107182350 0.200699020 0.297126360 0.072461760 0.096914180 0.611410040 0.109477310 0.211012970 0.787436510 0.070780410 0.593330710 0.083241660 0.107959660 0.690074170 0.263374670 0.071502630 0.593601020 0.582943960 0.108231670 0.695562880 0.761108730 0.070825940 0.616032900 0.223220120 0.556669160 0.080998920 0.011321390 0.619678930 0.766948860 0.854437430 0.694388590 0.151018300 0.270871990 0.676574730 0.133099170 0.608865900 0.666995760 0.703912290 0.540143450 0.769683060 0.451697250 0.645696520 0.801070930 0.345535650 0.694372600 0.758609680 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 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.051311944 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.051311944 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.042684551 0.000000000 0.000000000 1.000000000 Length of vectors 0.051311944 0.051311944 0.042684551 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.500000 0.500000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.051312 0.000000 0.000000 1.000000 0.000000 0.051312 0.000000 1.000000 0.051312 0.051312 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 339 number of dos NEDOS = 301 number of ions NIONS = 117 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 276480 max r-space proj IRMAX = 1419 max aug-charges IRDMAX= 4355 dimension x,y,z NGX = 48 NGY = 48 NGZ = 120 dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 240 support grid NGXF= 96 NGYF= 96 NGZF= 240 ions per type = 31 70 16 NGX,Y,Z is equivalent to a cutoff of 8.19, 8.19, 8.52 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.38, 16.38, 17.03 a.u. SYSTEM = No title POSCAR = No title 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. 15.89 15.89 38.20*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; 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 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= -0.217E-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 = 28.09 16.00 1.00 Ionic Valenz ZVAL = 4.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 560.0000 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 = 0.74E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 19.01 128.30 Fermi-wavevector in a.u.,A,eV,Ry = 1.033697 1.953405 14.538235 1.068530 Thomas-Fermi vector in A = 2.167957 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- 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 59 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 : 2224.50 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.05131194 0.00000000 0.00000000 0.250 0.00000000 0.05131194 0.00000000 0.250 0.05131194 0.05131194 0.00000000 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.50000000 0.00000000 0.00000000 0.250 0.00000000 0.50000000 0.00000000 0.250 0.50000000 0.50000000 0.00000000 0.250 position of ions in fractional coordinates (direct lattice) 0.12912588 0.12735742 0.38573624 0.37479503 0.12125597 0.30687198 0.30190917 0.08757633 0.60831081 0.10150509 0.39480089 0.14939673 0.09450093 0.37925499 0.46228763 0.35254435 0.36814289 0.22834992 0.34614178 0.34408149 0.53605151 0.12993119 0.62848188 0.38169437 0.38068787 0.62155187 0.30638249 0.33161889 0.58864220 0.61832218 0.11459175 0.89331557 0.14630374 0.08936304 0.87328710 0.46328437 0.36069578 0.86904662 0.22821526 0.34788296 0.83760805 0.53940622 0.62587117 0.17049283 0.38645017 0.87054201 0.09620575 0.30792161 0.81488791 0.12130733 0.61668025 0.59774167 0.36630320 0.14825879 0.60109473 0.42198262 0.46070599 0.84797738 0.34485118 0.22920762 0.84030426 0.35300915 0.53587113 0.63324987 0.67611866 0.38486617 0.87693946 0.60192253 0.30479567 0.81815530 0.65442204 0.64946778 0.60504826 0.86682881 0.14732118 0.59111492 0.92217483 0.46294646 0.85807497 0.84760280 0.22615601 0.84335801 0.85531765 0.54439291 0.96557696 0.38575388 0.65126930 0.54364149 0.21555505 0.64722047 0.56605343 0.51439907 0.69276846 0.07254771 0.01451423 0.10307387 0.08246228 0.02803295 0.43821017 0.30243390 0.24005419 0.26813621 0.29721986 0.18555196 0.55154934 0.15537760 0.26797347 0.10732306 0.15714734 0.27586708 0.41471121 0.41913392 0.48887360 0.26761363 0.36089241 0.43514555 0.59453977 0.46614567 0.30822031 0.18381354 0.44940489 0.37423092 0.48038283 0.22367893 0.43480424 0.19412854 0.20026019 0.40727144 0.51298472 0.26830347 0.06955468 0.35602196 0.15148721 0.06837999 0.63752243 0.01497702 0.14399564 0.33585402 0.89692158 0.22946055 0.65872621 0.05175209 0.51963281 0.10943708 0.07186350 0.52638876 0.43099467 0.30928678 0.74145338 0.26795975 0.38402303 0.68869876 0.56645521 0.16676577 0.76191478 0.10638160 0.14500876 0.77758707 0.41185274 0.42271831 0.99154491 0.26802731 0.37773754 0.94531007 0.59092565 0.47756339 0.80870019 0.18532114 0.44080460 0.86953862 0.48336554 0.23448459 0.93427995 0.19189920 0.18887030 0.85921995 0.51923357 0.27804730 0.57666742 0.35814944 0.02969365 0.64160521 0.32671336 0.91739757 0.53395386 0.67990181 0.55893686 0.98711291 0.10424256 0.57651418 0.07956013 0.44122910 0.81840223 0.19421608 0.25621810 0.78628871 0.20128445 0.55619492 0.65146383 0.23612584 0.10800568 0.65978103 0.32399291 0.40994036 0.88004905 0.44419006 0.28328738 0.92672363 0.42707491 0.58568300 0.97608816 0.32862369 0.18562416 0.94742758 0.32579712 0.48685453 0.71723712 0.40461336 0.19427826 0.70742419 0.43515797 0.51423200 0.75977405 0.09680554 0.35955799 0.66773483 0.09795072 0.64997078 0.50923003 0.18526082 0.33765173 0.39333074 0.15240527 0.66110650 0.55516927 0.48830596 0.10544985 0.58883809 0.57833057 0.43779900 0.82712694 0.69499472 0.25115915 0.84510192 0.71752213 0.58479481 0.65557972 0.73517352 0.10724183 0.64941275 0.83002850 0.41066154 0.89053743 0.94391780 0.28130381 0.88797243 0.97825091 0.59350940 0.98607591 0.83392582 0.18259678 0.93762357 0.82790525 0.48573831 0.72774402 0.90884265 0.19136394 0.69468023 0.90530136 0.51901766 0.77718976 0.62133064 0.35950764 0.66918933 0.57915301 0.64487278 0.52115536 0.68075125 0.33394709 0.41830607 0.58673802 0.67933583 0.57257509 0.34599865 0.68830590 0.53865076 0.25940292 0.57904447 0.82675613 0.77512794 0.69791418 0.12164599 0.36672251 0.67415056 0.17723642 0.64399300 0.63263042 0.60882710 0.55378233 0.75849616 0.36431898 0.69336408 0.79950234 0.10412598 0.11137088 0.10718235 0.20069902 0.29712636 0.07246176 0.09691418 0.61141004 0.10947731 0.21101297 0.78743651 0.07078041 0.59333071 0.08324166 0.10795966 0.69007417 0.26337467 0.07150263 0.59360102 0.58294396 0.10823167 0.69556288 0.76110873 0.07082594 0.61603290 0.22322012 0.55666916 0.08099892 0.01132139 0.61967893 0.76694886 0.85443743 0.69438859 0.15101830 0.27087199 0.67657473 0.13309917 0.60886590 0.66699576 0.70391229 0.54014345 0.76968306 0.45169725 0.64569652 0.80107093 0.34553565 0.69437260 0.75860968 position of ions in cartesian coordinates (Angst): 1.25824390 1.24101145 9.03690520 3.65212271 1.18155697 7.18929855 2.94189956 0.85337178 14.25131100 0.98909808 3.84706621 3.50001878 0.92084730 3.69558198 10.83032666 3.43530496 3.58730213 5.34970885 3.37291627 3.35284014 12.55844324 1.26609109 6.12412855 8.94221356 3.70954443 6.05660032 7.17783093 3.23140058 5.73591796 14.48585417 1.11661868 8.70475278 3.42755720 0.87078206 8.50958895 10.85367797 3.51473510 8.46826836 5.34655408 3.38988288 8.16192087 12.63703631 6.09868896 1.66133669 9.05363092 8.48283992 0.93745961 7.21388894 7.94052856 1.18205744 14.44738756 5.82458611 3.56937560 3.47335949 5.85725940 4.11193368 10.79327251 8.26296294 3.36034025 5.36980277 8.18819361 3.43983412 12.55421735 6.17058937 6.58831658 9.01652147 8.54517872 5.86532575 7.14065542 7.97236705 6.37689777 15.21552332 5.89578386 8.44665731 3.45139346 5.76001294 8.98596664 10.84576152 8.36135709 8.25931292 5.29831063 8.21795032 8.33448888 12.75386289 9.40889088 3.75890925 15.25772875 5.29741664 2.10043738 15.16287406 5.51580576 5.01246915 16.22995779 0.70692810 0.14143130 2.41478164 0.80353884 0.27316204 10.26624764 2.94701270 2.33916484 6.28180932 2.89620543 1.80807767 12.92152144 1.51404906 2.61121924 2.51433031 1.53129397 2.68813710 9.71572152 4.08417504 4.76374080 6.26956649 3.51665113 4.24019749 13.92868748 4.54227258 3.00339733 4.30632479 4.37914506 3.64662584 11.25425522 2.17959907 4.23687165 4.54798131 1.95139937 3.96858324 12.01804187 2.61443487 0.67776306 8.34076855 1.47613985 0.66631650 14.93567148 0.14594088 1.40313959 7.86828051 8.73989089 2.23593703 15.43242686 0.50428893 5.06346838 2.56385689 0.70026094 5.12930052 10.09720521 3.01378936 7.22495900 6.27767528 3.74204329 6.71090110 13.27073139 1.62501903 7.42434143 2.49227408 1.41301176 7.57705724 9.64875420 4.11910248 9.66193090 6.27925805 3.68079547 9.21140382 13.84401703 4.65353049 7.88023344 4.34164437 4.29534108 8.47306257 11.32413319 2.28489288 9.10392280 4.49575305 1.84041264 8.37251414 12.16443792 2.70938187 5.61923187 8.39061047 0.28934443 6.25200648 7.65413605 8.93941549 5.20301728 15.92852204 5.44645962 9.61874407 2.44216134 5.61773865 0.77525937 10.33697416 7.97477322 1.89250363 6.00259566 7.66184880 1.96138009 13.03035660 6.34807203 2.30088575 2.53032251 6.42911749 3.15709059 9.60395157 8.57547956 4.32833009 6.63676609 9.03029160 4.16155459 13.72119391 9.51131538 3.20221439 4.34874342 9.23203752 3.17467139 11.40587214 6.98898801 3.94268206 4.55148891 6.89336768 4.24031851 12.04726274 7.40348147 0.94330416 8.42360953 6.50662186 0.95446316 15.22730744 4.96210037 1.80524071 7.91039668 3.83274060 1.48508572 15.48819153 5.40974702 4.75820953 2.47044534 5.73782678 5.63543814 10.25661488 8.05978958 6.77225095 5.88407620 8.23494354 6.99176524 13.70038567 6.38817858 7.16376603 2.51242728 6.32808565 8.08806331 9.62084715 8.67768169 9.19783710 6.59029564 8.65268751 9.53238991 13.90454830 9.60863921 8.12604005 4.27781893 9.13650411 8.06737369 11.37972169 7.09137061 8.85605361 4.48321315 6.76918646 8.82154615 12.15937965 7.57318572 6.05444458 8.42242995 6.52079497 5.64345226 15.10787313 5.07830460 6.63345802 7.82360556 4.07610820 5.71736302 15.91526244 5.57935490 3.37152157 16.12541037 5.24878537 2.52770506 13.56566855 8.05617629 7.55309469 16.35051008 1.18535745 3.57346149 15.79378359 1.72704839 6.27527387 14.82106304 5.93260609 5.39623223 17.76980532 3.55004072 6.75636147 18.73048498 1.01463687 1.08523349 2.51103380 1.95567547 2.89529433 1.69761093 0.94436278 5.95777508 2.56479939 2.05617790 7.67303333 1.65822080 5.78160430 0.81113337 2.52924437 6.72430354 2.56640706 1.67514073 5.78423829 5.68039249 2.53561693 6.77778728 7.41648702 1.65928746 6.00282171 2.17512828 13.04146695 0.78927940 0.11031925 14.51763967 7.47339512 8.32591174 16.26791368 1.47157064 2.63946335 15.85057627 1.29696090 5.93298417 15.62616323 6.85914661 5.26333062 18.03188843 4.40148255 6.29187351 18.76723341 3.36700995 6.76618881 17.77246483 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468 maximum and minimum number of plane-waves per node : 40468 40373 maximum number of plane-waves: 40468 maximum index in each direction: IXMAX= 15 IYMAX= 15 IZMAX= 38 IXMIN= -16 IYMIN= -16 IZMIN= -38 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 64 to avoid them WARNING: aliasing errors must be expected set NGY to 64 to avoid them WARNING: aliasing errors must be expected set NGZ to 160 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 426155. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12089. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1352 Maximum index for augmentation-charges 1353 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4231991E+04 (-0.2386399E+05) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45940.01751646 -Hartree energ DENC = -76044.89080377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.83588721 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00782676 eigenvalues EBANDS = -1936.02328308 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4231.99140647 eV energy without entropy = 4231.99923323 energy(sigma->0) = 4231.99401539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.4662651E+04 (-0.4559660E+04) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45940.01751646 -Hartree energ DENC = -76044.89080377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.83588721 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02127428 eigenvalues EBANDS = -6598.70386003 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.66006944 eV energy without entropy = -430.68134372 energy(sigma->0) = -430.66716087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5128468E+03 (-0.5106305E+03) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45940.01751646 -Hartree energ DENC = -76044.89080377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.83588721 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01265913 eigenvalues EBANDS = -7111.54206304 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.50688761 eV energy without entropy = -943.51954674 energy(sigma->0) = -943.51110732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1221077E+02 (-0.1216530E+02) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45940.01751646 -Hartree energ DENC = -76044.89080377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.83588721 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01254162 eigenvalues EBANDS = -7123.75271986 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.71766193 eV energy without entropy = -955.73020355 energy(sigma->0) = -955.72184247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.4010575E+00 (-0.4005062E+00) number of electron 559.9999930 magnetization augmentation part 51.8872916 magnetization Broyden mixing: rms(total) = 0.81252E+01 rms(broyden)= 0.81196E+01 rms(prec ) = 0.84368E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45940.01751646 -Hartree energ DENC = -76044.89080377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.83588721 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01250876 eigenvalues EBANDS = -7124.15374448 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -956.11871942 eV energy without entropy = -956.13122818 energy(sigma->0) = -956.12288901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1080690E+03 (-0.4709939E+02) number of electron 559.9999943 magnetization augmentation part 42.2437523 magnetization Broyden mixing: rms(total) = 0.37636E+01 rms(broyden)= 0.37613E+01 rms(prec ) = 0.37963E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1346 1.1346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45940.01751646 -Hartree energ DENC = -77350.01238479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.81610467 PAW double counting = 45916.61719473 -45519.98458285 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -5771.23230758 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -848.04969255 eV energy without entropy = -848.06128837 energy(sigma->0) = -848.05355782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4673967E+00 (-0.1437710E+01) number of electron 559.9999944 magnetization augmentation part 41.5644837 magnetization Broyden mixing: rms(total) = 0.14620E+01 rms(broyden)= 0.14618E+01 rms(prec ) = 0.14900E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2792 1.2792 1.2792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45940.01751646 -Hartree energ DENC = -77558.16622588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.97574698 PAW double counting = 65580.51119500 -65183.54772897 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5574.10156623 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.58229581 eV energy without entropy = -847.59389165 energy(sigma->0) = -847.58616109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.3364560E+00 (-0.9555709E-01) number of electron 559.9999944 magnetization augmentation part 41.7780362 magnetization Broyden mixing: rms(total) = 0.59254E+00 rms(broyden)= 0.59253E+00 rms(prec ) = 0.60981E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5584 1.0866 1.0866 2.5020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45940.01751646 -Hartree energ DENC = -77655.26867044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.95909113 PAW double counting = 75640.35887389 -75243.44916583 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5480.59225186 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.24583981 eV energy without entropy = -847.25743566 energy(sigma->0) = -847.24970509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4540531E-01 (-0.4103059E-01) number of electron 559.9999944 magnetization augmentation part 41.7033487 magnetization Broyden mixing: rms(total) = 0.85699E-01 rms(broyden)= 0.85655E-01 rms(prec ) = 0.96217E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5026 2.5212 1.0379 1.0379 1.4134 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45940.01751646 -Hartree energ DENC = -77779.37461796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.87410542 PAW double counting = 83483.59895399 -83087.26357623 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5361.78158302 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20043450 eV energy without entropy = -847.21203034 energy(sigma->0) = -847.20429978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.6497132E-02 (-0.7026344E-02) number of electron 559.9999944 magnetization augmentation part 41.6601689 magnetization Broyden mixing: rms(total) = 0.58694E-01 rms(broyden)= 0.58664E-01 rms(prec ) = 0.66938E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3878 2.5548 1.6744 1.0277 1.0277 0.6543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45940.01751646 -Hartree energ DENC = -77802.54282196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.42571355 PAW double counting = 83036.44419137 -82640.07251141 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5339.20778649 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20693163 eV energy without entropy = -847.21852748 energy(sigma->0) = -847.21079691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.1436750E-03 (-0.6441143E-03) number of electron 559.9999944 magnetization augmentation part 41.6737235 magnetization Broyden mixing: rms(total) = 0.33026E-01 rms(broyden)= 0.33023E-01 rms(prec ) = 0.41911E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4772 2.5020 2.2588 1.0304 1.0304 1.0206 1.0206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45940.01751646 -Hartree energ DENC = -77813.28444006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.52952135 PAW double counting = 82824.40935073 -82427.95592126 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5328.65158202 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20678796 eV energy without entropy = -847.21838380 energy(sigma->0) = -847.21065324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.1503992E-02 (-0.7025729E-03) number of electron 559.9999944 magnetization augmentation part 41.6743581 magnetization Broyden mixing: rms(total) = 0.11705E-01 rms(broyden)= 0.11693E-01 rms(prec ) = 0.20749E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5054 2.9592 2.5197 1.1479 1.1479 0.9005 0.9312 0.9312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45940.01751646 -Hartree energ DENC = -77830.19290605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.66847138 PAW double counting = 82506.63558896 -82110.11602907 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5311.94970047 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20829195 eV energy without entropy = -847.21988779 energy(sigma->0) = -847.21215723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.3413074E-02 (-0.4302141E-03) number of electron 559.9999944 magnetization augmentation part 41.6795312 magnetization Broyden mixing: rms(total) = 0.13427E-01 rms(broyden)= 0.13421E-01 rms(prec ) = 0.17549E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5045 3.1312 2.5401 1.1514 1.1514 1.1458 1.1458 0.8850 0.8850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45940.01751646 -Hartree energ DENC = -77842.67980939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73874418 PAW double counting = 82411.59154727 -82015.02422303 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5299.58424735 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21170502 eV energy without entropy = -847.22330087 energy(sigma->0) = -847.21557031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.3997161E-02 (-0.2799512E-03) number of electron 559.9999944 magnetization augmentation part 41.6787670 magnetization Broyden mixing: rms(total) = 0.93620E-02 rms(broyden)= 0.93537E-02 rms(prec ) = 0.12236E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6044 3.5214 2.4445 2.2331 1.1350 1.1350 0.8952 1.0323 1.0216 1.0216 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45940.01751646 -Hartree energ DENC = -77849.90170959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76488674 PAW double counting = 82460.87553624 -82064.30821286 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5292.39248602 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21570219 eV energy without entropy = -847.22729803 energy(sigma->0) = -847.21956747 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.4907103E-02 (-0.1231185E-03) number of electron 559.9999944 magnetization augmentation part 41.6767541 magnetization Broyden mixing: rms(total) = 0.35989E-02 rms(broyden)= 0.35927E-02 rms(prec ) = 0.53621E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7145 4.8308 2.7754 2.4843 1.0797 1.0797 1.0855 1.0855 0.9230 0.9230 0.8784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45940.01751646 -Hartree energ DENC = -77858.53849423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79887420 PAW double counting = 82559.57615218 -82163.01646545 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5283.78695929 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22060929 eV energy without entropy = -847.23220513 energy(sigma->0) = -847.22447457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.2179723E-02 (-0.4036962E-04) number of electron 559.9999944 magnetization augmentation part 41.6754665 magnetization Broyden mixing: rms(total) = 0.36523E-02 rms(broyden)= 0.36510E-02 rms(prec ) = 0.43173E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7117 5.3378 2.8240 2.4701 1.0163 1.0163 1.0253 1.0253 1.1502 1.1502 0.9610 0.8526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45940.01751646 -Hartree energ DENC = -77862.54078344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80331183 PAW double counting = 82574.49984157 -82177.94423293 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5279.78720934 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22278901 eV energy without entropy = -847.23438486 energy(sigma->0) = -847.22665429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1049005E-02 (-0.1862359E-04) number of electron 559.9999944 magnetization augmentation part 41.6756517 magnetization Broyden mixing: rms(total) = 0.24426E-02 rms(broyden)= 0.24410E-02 rms(prec ) = 0.29160E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7315 5.6611 2.8274 2.4548 1.3479 1.3479 1.2909 1.0546 1.0546 0.8792 0.8792 0.9900 0.9900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45940.01751646 -Hartree energ DENC = -77863.62804234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79843082 PAW double counting = 82559.25809247 -82162.70305865 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5278.69554361 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22383802 eV energy without entropy = -847.23543386 energy(sigma->0) = -847.22770330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2373 total energy-change (2. order) :-0.7364708E-03 (-0.2709240E-05) number of electron 559.9999944 magnetization augmentation part 41.6758803 magnetization Broyden mixing: rms(total) = 0.13465E-02 rms(broyden)= 0.13462E-02 rms(prec ) = 0.17117E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8719 6.9004 3.2369 2.5463 2.4615 0.9662 0.9662 1.1780 1.1780 0.8665 1.0407 1.0407 0.9769 0.9769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45940.01751646 -Hartree energ DENC = -77864.30751392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79515773 PAW double counting = 82548.51018149 -82151.95592234 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5278.01276074 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22457449 eV energy without entropy = -847.23617033 energy(sigma->0) = -847.22843977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2670 total energy-change (2. order) :-0.5436881E-03 (-0.3897371E-05) number of electron 559.9999944 magnetization augmentation part 41.6762380 magnetization Broyden mixing: rms(total) = 0.73316E-03 rms(broyden)= 0.73250E-03 rms(prec ) = 0.87916E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8621 7.1018 3.4172 2.6200 2.4767 1.2482 1.2482 0.9884 0.9884 1.0318 1.0318 0.8711 0.8711 1.0875 1.0875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45940.01751646 -Hartree energ DENC = -77865.00527028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79249015 PAW double counting = 82541.78007470 -82145.22652028 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5277.31217576 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22511817 eV energy without entropy = -847.23671402 energy(sigma->0) = -847.22898346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2706 total energy-change (2. order) :-0.9657523E-04 (-0.3307196E-05) number of electron 559.9999944 magnetization augmentation part 41.6759594 magnetization Broyden mixing: rms(total) = 0.69154E-03 rms(broyden)= 0.69036E-03 rms(prec ) = 0.76602E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8211 7.3599 3.5486 2.8050 2.4762 1.2583 1.2583 0.9838 0.9838 1.1253 1.1253 0.9061 0.9061 0.9485 0.8157 0.8157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45940.01751646 -Hartree energ DENC = -77865.14395229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79542880 PAW double counting = 82543.11389152 -82146.56019799 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5277.17666808 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22521475 eV energy without entropy = -847.23681060 energy(sigma->0) = -847.22908003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.3274262E-04 (-0.3491655E-06) number of electron 559.9999944 magnetization augmentation part 41.6761105 magnetization Broyden mixing: rms(total) = 0.59858E-03 rms(broyden)= 0.59854E-03 rms(prec ) = 0.64621E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8241 7.4030 3.7510 2.8205 2.4522 1.6042 1.2777 1.2777 1.0558 1.0558 0.8570 0.8991 0.8991 0.9712 0.9712 0.9454 0.9454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45940.01751646 -Hartree energ DENC = -77865.19283403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79509990 PAW double counting = 82542.45048232 -82145.89573215 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5277.12854683 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22524749 eV energy without entropy = -847.23684334 energy(sigma->0) = -847.22911277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.1958021E-04 (-0.2098926E-06) number of electron 559.9999944 magnetization augmentation part 41.6761352 magnetization Broyden mixing: rms(total) = 0.27562E-03 rms(broyden)= 0.27550E-03 rms(prec ) = 0.31020E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9049 7.8363 4.6841 2.9338 2.4922 2.2284 1.2527 1.2527 1.0080 1.0080 1.0246 1.0246 0.8685 0.8685 0.9905 0.9905 0.9603 0.9603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45940.01751646 -Hartree energ DENC = -77865.23354071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79573529 PAW double counting = 82544.66130841 -82148.10602664 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5277.08902671 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22526707 eV energy without entropy = -847.23686292 energy(sigma->0) = -847.22913235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.8203184E-05 (-0.1614786E-06) number of electron 559.9999944 magnetization augmentation part 41.6761352 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45940.01751646 -Hartree energ DENC = -77865.29475065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79631227 PAW double counting = 82545.24844459 -82148.69289140 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5277.02867339 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22527528 eV energy without entropy = -847.23687112 energy(sigma->0) = -847.22914056 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -90.3128 2 -90.2999 3 -90.2509 4 -89.9475 5 -90.0603 6 -90.2172 7 -90.4293 8 -90.1728 9 -90.2380 10 -90.2337 11 -89.9183 12 -90.4461 13 -90.2039 14 -90.3766 15 -90.4611 16 -90.2812 17 -91.1959 18 -89.9641 19 -90.4032 20 -90.1888 21 -90.4788 22 -90.2430 23 -90.1687 24 -90.6432 25 -89.9414 26 -90.5923 27 -90.1820 28 -91.1995 29 -90.7863 30 -90.7025 31 -90.4979 32 -75.4324 33 -76.3293 34 -76.1495 35 -76.0065 36 -76.4479 37 -76.1233 38 -76.1400 39 -75.9741 40 -76.0570 41 -76.2383 42 -76.0645 43 -75.7042 44 -76.1975 45 -76.3187 46 -76.1986 47 -76.7580 48 -75.4619 49 -75.9635 50 -76.0988 51 -76.2224 52 -76.4119 53 -76.1958 54 -76.1573 55 -76.2260 56 -76.0436 57 -76.3540 58 -76.0435 59 -76.3642 60 -76.1145 61 -76.0662 62 -76.4988 63 -75.4646 64 -76.5223 65 -76.1318 66 -76.9472 67 -76.5037 68 -76.4350 69 -76.1138 70 -76.6042 71 -76.0670 72 -76.3744 73 -76.0522 74 -76.5564 75 -76.2755 76 -76.7906 77 -76.2922 78 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----------------------------------------------------------------------------------- 1.25824 1.24101 9.03691 0.020593 0.092092 0.060015 3.65212 1.18156 7.18930 -0.085093 -0.053515 -0.085690 2.94190 0.85337 14.25131 0.013403 0.001500 0.002213 0.98910 3.84707 3.50002 -0.006752 -0.017576 -0.036763 0.92085 3.69558 10.83033 -0.048860 0.533115 -0.589877 3.43530 3.58730 5.34971 -0.010791 0.013245 -0.087458 3.37292 3.35284 12.55844 -0.007143 -0.016061 -0.042351 1.26609 6.12413 8.94221 -0.112455 -0.223619 0.236012 3.70954 6.05660 7.17783 -0.033334 0.002410 0.035029 3.23140 5.73592 14.48585 0.027936 -0.002704 0.058002 1.11662 8.70475 3.42756 0.001092 -0.009536 -0.044718 0.87078 8.50959 10.85368 0.424355 -0.260070 -0.031378 3.51474 8.46827 5.34655 -0.020560 -0.032361 -0.096514 3.38988 8.16192 12.63704 0.008849 0.033619 -0.037992 6.09869 1.66134 9.05363 0.035174 -0.040305 -0.233729 8.48284 0.93746 7.21389 0.066750 -0.037409 -0.120594 7.94053 1.18206 14.44739 0.004796 -0.006460 -0.000699 5.82459 3.56938 3.47336 0.043853 -0.007580 -0.017417 5.85726 4.11193 10.79327 -0.262088 0.861409 -0.191308 8.26296 3.36034 5.36980 0.009140 0.068507 -0.091954 8.18819 3.43983 12.55422 0.009707 0.014819 0.004708 6.17059 6.58832 9.01652 -0.060879 -0.083893 0.101281 8.54518 5.86533 7.14066 0.075089 0.015421 0.011863 7.97237 6.37690 15.21552 0.007377 0.013615 0.015938 5.89578 8.44666 3.45139 0.049333 -0.009085 -0.000817 5.76001 8.98597 10.84576 0.406006 -0.653800 0.578940 8.36136 8.25931 5.29831 0.010925 0.002958 -0.111279 8.21795 8.33449 12.75386 0.008526 0.006047 0.011723 9.40889 3.75891 15.25773 -0.016204 0.015816 0.000742 5.29742 2.10044 15.16287 0.016242 -0.013103 -0.000525 5.51581 5.01247 16.22996 0.087389 -0.033513 0.037922 0.70693 0.14143 2.41478 -0.016990 -0.015212 0.022980 0.80354 0.27316 10.26625 -0.101409 -0.024711 0.000203 2.94701 2.33916 6.28181 0.005311 0.006315 0.038052 2.89621 1.80808 12.92152 -0.014584 0.010278 -0.010569 1.51405 2.61122 2.51433 0.000504 0.037673 0.012205 1.53129 2.68814 9.71572 -0.029671 -0.177587 -0.067526 4.08418 4.76374 6.26957 0.021151 -0.068505 -0.005395 3.51665 4.24020 13.92869 -0.006080 0.005241 0.003251 4.54227 3.00340 4.30632 0.032040 -0.020753 0.012841 4.37915 3.64663 11.25426 -0.482350 -0.668899 1.143058 2.17960 4.23687 4.54798 -0.037336 0.019619 0.021848 1.95140 3.96858 12.01804 0.015308 0.005601 0.009971 2.61443 0.67776 8.34077 0.024464 -0.005690 -0.010678 1.47614 0.66632 14.93567 -0.003432 -0.002623 0.006273 0.14594 1.40314 7.86828 -0.034240 0.024672 -0.017114 8.73989 2.23594 15.43243 0.000123 -0.004205 -0.004063 0.50429 5.06347 2.56386 -0.008800 -0.017860 0.024378 0.70026 5.12930 10.09721 -0.301547 0.179356 -0.498814 3.01379 7.22496 6.27768 -0.012517 0.050595 -0.007159 3.74204 6.71090 13.27073 -0.025326 -0.021983 -0.005208 1.62502 7.42434 2.49227 0.003202 0.007024 0.024959 1.41301 7.57706 9.64875 -0.048683 0.132627 0.004845 4.11910 9.66193 6.27926 0.020903 -0.022510 0.027532 3.68080 9.21140 13.84402 -0.012049 0.013852 0.001198 4.65353 7.88023 4.34164 0.014997 0.004475 0.033156 4.29534 8.47306 11.32413 0.151746 -0.071150 0.027011 2.28489 9.10392 4.49575 -0.011441 0.025757 0.036071 1.84041 8.37251 12.16444 -0.018413 0.003138 0.007208 2.70938 5.61923 8.39061 0.070710 0.018303 -0.071666 0.28934 6.25201 7.65414 -0.018901 0.063766 -0.083969 8.93942 5.20302 15.92852 0.006352 -0.056441 0.004324 5.44646 9.61874 2.44216 0.012308 -0.011040 0.015109 5.61774 0.77526 10.33697 0.068251 -0.057529 0.259260 7.97477 1.89250 6.00260 -0.025634 0.022773 0.043243 7.66185 1.96138 13.03036 0.001016 -0.005727 0.008495 6.34807 2.30089 2.53032 -0.009526 0.026429 0.007777 6.42912 3.15709 9.60395 0.086620 -0.053133 0.205205 8.57548 4.32833 6.63677 -0.011282 -0.088001 -0.031568 9.03029 4.16155 13.72119 0.012155 -0.003253 -0.004542 9.51132 3.20221 4.34874 0.051758 -0.032704 0.005179 9.23204 3.17467 11.40587 1.100068 -0.328429 -1.745429 6.98899 3.94268 4.55149 -0.044190 0.012701 0.015918 6.89337 4.24032 12.04726 0.013668 -0.002403 0.009699 7.40348 0.94330 8.42361 -0.098274 0.025601 0.087058 6.50662 0.95446 15.22731 0.014694 -0.005719 -0.007744 4.96210 1.80524 7.91040 0.078367 0.018092 0.097083 3.83274 1.48509 15.48819 -0.023963 0.004349 -0.007505 5.40975 4.75821 2.47045 -0.007996 -0.002672 -0.007188 5.73783 5.63544 10.25661 -0.196961 0.062232 -0.332499 8.05979 6.77225 5.88408 -0.032883 0.040609 0.008660 8.23494 6.99177 13.70039 0.016544 0.025372 -0.051759 6.38818 7.16377 2.51243 0.008951 0.018071 0.014959 6.32809 8.08806 9.62085 -0.013782 0.130254 -0.043196 8.67768 9.19784 6.59030 0.012393 -0.020274 0.023685 8.65269 9.53239 13.90455 0.004728 0.003215 -0.008907 9.60864 8.12604 4.27782 0.059997 -0.026550 0.024500 9.13650 8.06737 11.37972 -0.645018 0.475071 1.582840 7.09137 8.85605 4.48321 -0.050558 0.036981 0.004065 6.76919 8.82155 12.15938 -0.008095 -0.005684 -0.007038 7.57319 6.05444 8.42243 -0.025785 -0.005157 0.000511 6.52079 5.64345 15.10787 -0.008939 -0.002630 -0.050552 5.07830 6.63346 7.82361 0.013095 0.022946 -0.041679 4.07611 5.71736 15.91526 -0.082559 0.021536 -0.080317 5.57935 3.37152 16.12541 0.008335 0.054058 -0.026154 5.24879 2.52771 13.56567 -0.036349 -0.000982 -0.037058 8.05618 7.55309 16.35051 -0.021035 -0.013638 -0.000407 1.18536 3.57346 15.79378 0.012021 0.014071 0.002235 1.72705 6.27527 14.82106 0.029440 -0.044718 0.029911 5.93261 5.39623 17.76981 -0.074523 0.050584 -0.052572 3.55004 6.75636 18.73048 -0.324597 0.183090 0.001661 1.01464 1.08523 2.51103 0.002876 -0.016253 -0.013782 1.95568 2.89529 1.69761 0.007155 -0.015324 -0.005644 0.94436 5.95778 2.56480 0.010582 0.012239 -0.012255 2.05618 7.67303 1.65822 -0.000129 -0.016273 0.000616 5.78160 0.81113 2.52924 0.002076 -0.015311 -0.027949 6.72430 2.56641 1.67514 0.000117 -0.012004 0.003578 5.78424 5.68039 2.53562 0.012819 0.019802 -0.011095 6.77779 7.41649 1.65929 0.003810 -0.018489 0.004398 6.00282 2.17513 13.04147 0.010349 -0.011209 -0.023287 0.78928 0.11032 14.51764 0.000144 0.000107 -0.000461 7.47340 8.32591 16.26791 -0.001888 -0.016498 -0.006796 1.47157 2.63946 15.85058 0.008289 -0.009723 0.002448 1.29696 5.93298 15.62616 0.057470 0.021246 0.011186 6.85915 5.26333 18.03189 -0.054995 0.025610 0.022555 4.40148 6.29187 18.76723 0.268541 -0.109214 0.047928 3.36701 6.76619 17.77246 -0.035100 0.019361 0.085092 ----------------------------------------------------------------------------------- total drift: 0.096367 0.031903 0.012548 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -847.2252752762 eV energy without entropy= -847.2368711212 energy(sigma->0) = -847.22914056 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.985 0.501 2.116 4 0.627 0.982 0.503 2.113 5 0.624 0.997 0.530 2.151 6 0.619 0.975 0.509 2.103 7 0.604 0.923 0.471 1.998 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.623 0.968 0.490 2.081 11 0.627 0.983 0.505 2.115 12 0.619 0.980 0.514 2.113 13 0.619 0.975 0.508 2.102 14 0.622 0.982 0.513 2.116 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.953 0.477 2.050 18 0.629 0.982 0.501 2.112 19 0.622 0.986 0.518 2.126 20 0.617 0.981 0.519 2.118 21 0.636 1.031 0.557 2.225 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.945 0.470 2.033 25 0.629 0.982 0.500 2.112 26 0.616 0.965 0.501 2.082 27 0.617 0.981 0.518 2.116 28 0.601 0.900 0.440 1.942 29 0.624 0.959 0.477 2.060 30 0.627 0.975 0.492 2.094 31 0.625 0.970 0.491 2.085 32 1.239 2.972 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.227 35 1.237 2.977 0.006 4.220 36 1.238 2.973 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.233 2.996 0.005 4.234 39 1.236 3.001 0.006 4.242 40 1.235 2.990 0.006 4.230 41 1.234 2.978 0.005 4.217 42 1.234 2.991 0.005 4.230 43 1.238 3.005 0.006 4.250 44 1.235 2.991 0.006 4.232 45 1.239 2.971 0.010 4.220 46 1.230 3.004 0.005 4.240 47 1.236 2.961 0.006 4.203 48 1.239 2.972 0.009 4.220 49 1.232 3.001 0.005 4.238 50 1.235 2.988 0.006 4.228 51 1.234 2.989 0.006 4.228 52 1.238 2.972 0.010 4.220 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.988 0.007 4.236 56 1.235 2.991 0.006 4.231 57 1.233 2.998 0.005 4.236 58 1.234 2.992 0.005 4.231 59 1.233 2.992 0.005 4.229 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.241 2.951 0.006 4.198 63 1.240 2.971 0.009 4.219 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.236 66 1.242 2.993 0.007 4.242 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.002 0.005 4.240 70 1.241 2.996 0.007 4.244 71 1.230 3.006 0.005 4.240 72 1.233 3.021 0.006 4.260 73 1.232 2.996 0.005 4.233 74 1.237 2.997 0.006 4.240 75 1.232 3.005 0.005 4.242 76 1.241 2.954 0.007 4.202 77 1.231 3.005 0.005 4.241 78 1.244 2.969 0.008 4.220 79 1.239 2.972 0.009 4.220 80 1.234 3.001 0.005 4.241 81 1.235 2.994 0.006 4.235 82 1.230 2.975 0.005 4.209 83 1.238 2.973 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.234 2.950 0.005 4.188 87 1.229 3.009 0.004 4.242 88 1.238 2.961 0.006 4.205 89 1.233 2.995 0.005 4.233 90 1.229 2.979 0.004 4.213 91 1.231 3.008 0.005 4.244 92 1.240 2.985 0.006 4.231 93 1.231 3.007 0.005 4.242 94 1.239 2.971 0.006 4.215 95 1.233 2.988 0.005 4.226 96 1.243 2.987 0.010 4.240 97 1.243 2.956 0.011 4.210 98 1.245 2.960 0.011 4.215 99 1.243 2.960 0.011 4.214 100 1.240 2.964 0.010 4.214 101 1.250 2.937 0.016 4.202 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.146 0.006 0.000 0.153 111 0.148 0.006 0.000 0.154 112 0.152 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.151 0.006 0.000 0.157 115 0.151 0.006 0.000 0.158 116 0.157 0.006 0.000 0.163 117 0.156 0.006 0.000 0.162 -------------------------------------------------- tot 108.13 239.32 16.12 363.58 total amount of memory used by VASP MPI-rank0 426155. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12089. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1090.107 User time (sec): 902.825 System time (sec): 187.282 Elapsed time (sec): 1092.399 Maximum memory used (kb): 941936. Average memory used (kb): N/A Minor page faults: 263497 Major page faults: 0 Voluntary context switches: 22883