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 20:56:56 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 0.215 0.647- 95 1.62 78 1.62 96 1.65 76 1.67 31 0.567 0.514 0.692- 92 1.63 100 1.64 94 1.64 95 1.64 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 0.551- 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 0.594- 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 0.637- 111 0.98 3 1.63 46 0.015 0.144 0.336- 16 1.62 1 1.62 47 0.897 0.230 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- 14 1.62 26 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- 17 1.64 21 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 0.153 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 0.846 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 0.593- 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 0.670 0.579 0.644- 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 1.64 10 1.66 95 0.573 0.346 0.688- 30 1.62 31 1.64 96 0.538 0.259 0.579- 110 0.98 30 1.65 97 0.826 0.775 0.698- 112 0.97 24 1.64 98 0.122 0.367 0.674- 113 0.98 29 1.62 99 0.178 0.644 0.633- 114 0.97 10 1.63 100 0.608 0.555 0.758- 115 0.97 31 1.64 101 0.364 0.693 0.800- 117 0.97 116 0.99 102 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 0.556- 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 0.134 0.609 0.667- 99 0.97 115 0.703 0.541 0.770- 100 0.97 116 0.453 0.646 0.801- 101 0.99 117 0.346 0.694 0.759- 101 0.97 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 0.301797590 0.087700720 0.608250380 0.101505090 0.394800890 0.149396730 0.094500930 0.379254990 0.462287630 0.352544350 0.368142890 0.228349920 0.346007930 0.344016710 0.535954610 0.129931190 0.628481880 0.381694370 0.380687870 0.621551870 0.306382490 0.331732120 0.588702370 0.618296090 0.114591750 0.893315570 0.146303740 0.089363040 0.873287100 0.463284370 0.360695780 0.869046620 0.228215260 0.347928450 0.837641590 0.539361610 0.625871170 0.170492830 0.386450170 0.870542010 0.096205750 0.307921610 0.815062530 0.121310160 0.616655200 0.597741670 0.366303200 0.148258790 0.601094730 0.421982620 0.460705990 0.847977380 0.344851180 0.229207620 0.840416740 0.353202200 0.535894830 0.633249870 0.676118660 0.384866170 0.876939460 0.601922530 0.304795670 0.818419460 0.654279790 0.649362140 0.605048260 0.866828810 0.147321180 0.591114920 0.922174830 0.462946460 0.858074970 0.847602800 0.226156010 0.843482640 0.855409250 0.544380120 0.965704490 0.385783270 0.651270550 0.543820640 0.215358670 0.647077980 0.566730950 0.514272130 0.692459820 0.072547710 0.014514230 0.103073870 0.082462280 0.028032950 0.438210170 0.302433900 0.240054190 0.268136210 0.296852810 0.185563190 0.551460840 0.155377600 0.267973470 0.107323060 0.157147340 0.275867080 0.414711210 0.419133920 0.488873600 0.267613630 0.360713220 0.435205810 0.594404350 0.466145670 0.308220310 0.183813540 0.449404890 0.374230920 0.480382830 0.223678930 0.434804240 0.194128540 0.200268800 0.407376110 0.512940600 0.268303470 0.069554680 0.356021960 0.151357740 0.068436790 0.637466500 0.014977020 0.143995640 0.335854020 0.896841980 0.229552090 0.658739570 0.051752090 0.519632810 0.109437080 0.071863500 0.526388760 0.430994670 0.309286780 0.741453380 0.267959750 0.384110990 0.688758650 0.566427600 0.166765770 0.761914780 0.106381600 0.145008760 0.777587070 0.411852740 0.422718310 0.991544910 0.268027310 0.377541380 0.945462550 0.590886340 0.477563390 0.808700190 0.185321140 0.440804600 0.869538620 0.483365540 0.234484590 0.934279950 0.191899200 0.188776570 0.858657150 0.519214730 0.278047300 0.576667420 0.358149440 0.029693650 0.641605210 0.326713360 0.917486260 0.533724300 0.679916120 0.558936860 0.987112910 0.104242560 0.576514180 0.079560130 0.441229100 0.818402230 0.194216080 0.256218100 0.786366700 0.201438910 0.556242040 0.651463830 0.236125840 0.108005680 0.659781030 0.323992910 0.409940360 0.880049050 0.444190060 0.283287380 0.927066810 0.427126710 0.585660910 0.976088160 0.328623690 0.185624160 0.947427580 0.325797120 0.486854530 0.717237120 0.404613360 0.194278260 0.707476820 0.435234460 0.514259060 0.759774050 0.096805540 0.359557990 0.667813330 0.097653090 0.649852420 0.509230030 0.185260820 0.337651730 0.393291130 0.152654090 0.661010540 0.555169270 0.488305960 0.105449850 0.588838090 0.578330570 0.437799000 0.827126940 0.694994720 0.251159150 0.845630240 0.717676230 0.584728340 0.655579720 0.735173520 0.107241830 0.649412750 0.830028500 0.410661540 0.890537430 0.943917800 0.281303810 0.888231350 0.978390590 0.593440530 0.986075910 0.833925820 0.182596780 0.937623570 0.827905250 0.485738310 0.727744020 0.908842650 0.191363940 0.694702120 0.905265660 0.519019970 0.777189760 0.621330640 0.359507640 0.669558920 0.578656950 0.644404010 0.521155360 0.680751250 0.333947090 0.418297010 0.586641950 0.679073400 0.573152750 0.346115630 0.688027540 0.538356600 0.258752300 0.578819880 0.826455180 0.774684450 0.697904690 0.121870710 0.366663530 0.674081360 0.177656680 0.644112370 0.632922640 0.608208420 0.555083140 0.757967110 0.364145530 0.693487030 0.799682930 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 0.616126270 0.223087270 0.556477090 0.080822200 0.011359670 0.619653500 0.766992490 0.854197280 0.694361610 0.151125640 0.270742420 0.676535020 0.134492850 0.608893130 0.667425710 0.702737040 0.540835620 0.769746410 0.453158860 0.645728460 0.801397630 0.346116590 0.693905060 0.758994760 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 0.30179759 0.08770072 0.60825038 0.10150509 0.39480089 0.14939673 0.09450093 0.37925499 0.46228763 0.35254435 0.36814289 0.22834992 0.34600793 0.34401671 0.53595461 0.12993119 0.62848188 0.38169437 0.38068787 0.62155187 0.30638249 0.33173212 0.58870237 0.61829609 0.11459175 0.89331557 0.14630374 0.08936304 0.87328710 0.46328437 0.36069578 0.86904662 0.22821526 0.34792845 0.83764159 0.53936161 0.62587117 0.17049283 0.38645017 0.87054201 0.09620575 0.30792161 0.81506253 0.12131016 0.61665520 0.59774167 0.36630320 0.14825879 0.60109473 0.42198262 0.46070599 0.84797738 0.34485118 0.22920762 0.84041674 0.35320220 0.53589483 0.63324987 0.67611866 0.38486617 0.87693946 0.60192253 0.30479567 0.81841946 0.65427979 0.64936214 0.60504826 0.86682881 0.14732118 0.59111492 0.92217483 0.46294646 0.85807497 0.84760280 0.22615601 0.84348264 0.85540925 0.54438012 0.96570449 0.38578327 0.65127055 0.54382064 0.21535867 0.64707798 0.56673095 0.51427213 0.69245982 0.07254771 0.01451423 0.10307387 0.08246228 0.02803295 0.43821017 0.30243390 0.24005419 0.26813621 0.29685281 0.18556319 0.55146084 0.15537760 0.26797347 0.10732306 0.15714734 0.27586708 0.41471121 0.41913392 0.48887360 0.26761363 0.36071322 0.43520581 0.59440435 0.46614567 0.30822031 0.18381354 0.44940489 0.37423092 0.48038283 0.22367893 0.43480424 0.19412854 0.20026880 0.40737611 0.51294060 0.26830347 0.06955468 0.35602196 0.15135774 0.06843679 0.63746650 0.01497702 0.14399564 0.33585402 0.89684198 0.22955209 0.65873957 0.05175209 0.51963281 0.10943708 0.07186350 0.52638876 0.43099467 0.30928678 0.74145338 0.26795975 0.38411099 0.68875865 0.56642760 0.16676577 0.76191478 0.10638160 0.14500876 0.77758707 0.41185274 0.42271831 0.99154491 0.26802731 0.37754138 0.94546255 0.59088634 0.47756339 0.80870019 0.18532114 0.44080460 0.86953862 0.48336554 0.23448459 0.93427995 0.19189920 0.18877657 0.85865715 0.51921473 0.27804730 0.57666742 0.35814944 0.02969365 0.64160521 0.32671336 0.91748626 0.53372430 0.67991612 0.55893686 0.98711291 0.10424256 0.57651418 0.07956013 0.44122910 0.81840223 0.19421608 0.25621810 0.78636670 0.20143891 0.55624204 0.65146383 0.23612584 0.10800568 0.65978103 0.32399291 0.40994036 0.88004905 0.44419006 0.28328738 0.92706681 0.42712671 0.58566091 0.97608816 0.32862369 0.18562416 0.94742758 0.32579712 0.48685453 0.71723712 0.40461336 0.19427826 0.70747682 0.43523446 0.51425906 0.75977405 0.09680554 0.35955799 0.66781333 0.09765309 0.64985242 0.50923003 0.18526082 0.33765173 0.39329113 0.15265409 0.66101054 0.55516927 0.48830596 0.10544985 0.58883809 0.57833057 0.43779900 0.82712694 0.69499472 0.25115915 0.84563024 0.71767623 0.58472834 0.65557972 0.73517352 0.10724183 0.64941275 0.83002850 0.41066154 0.89053743 0.94391780 0.28130381 0.88823135 0.97839059 0.59344053 0.98607591 0.83392582 0.18259678 0.93762357 0.82790525 0.48573831 0.72774402 0.90884265 0.19136394 0.69470212 0.90526566 0.51901997 0.77718976 0.62133064 0.35950764 0.66955892 0.57865695 0.64440401 0.52115536 0.68075125 0.33394709 0.41829701 0.58664195 0.67907340 0.57315275 0.34611563 0.68802754 0.53835660 0.25875230 0.57881988 0.82645518 0.77468445 0.69790469 0.12187071 0.36666353 0.67408136 0.17765668 0.64411237 0.63292264 0.60820842 0.55508314 0.75796711 0.36414553 0.69348703 0.79968293 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 0.61612627 0.22308727 0.55647709 0.08082220 0.01135967 0.61965350 0.76699249 0.85419728 0.69436161 0.15112564 0.27074242 0.67653502 0.13449285 0.60889313 0.66742571 0.70273704 0.54083562 0.76974641 0.45315886 0.64572846 0.80139763 0.34611659 0.69390506 0.75899476 position of ions in cartesian coordinates (Angst): 1.25824390 1.24101145 9.03690520 3.65212271 1.18155697 7.18929855 2.94081229 0.85458388 14.24989526 0.98909808 3.84706621 3.50001878 0.92084730 3.69558198 10.83032666 3.43530496 3.58730213 5.34970885 3.37161199 3.35220891 12.55617310 1.26609109 6.12412855 8.94221356 3.70954443 6.05660032 7.17783093 3.23250393 5.73650428 14.48524294 1.11661868 8.70475278 3.42755720 0.87078206 8.50958895 10.85367797 3.51473510 8.46826836 5.34655408 3.39032615 8.16224770 12.63599120 6.09868896 1.66133669 9.05363092 8.48283992 0.93745961 7.21388894 7.94223011 1.18208502 14.44680070 5.82458611 3.56937560 3.47335949 5.85725940 4.11193368 10.79327251 8.26296294 3.36034025 5.36980277 8.18928965 3.44171526 12.55477259 6.17058937 6.58831658 9.01652147 8.54517872 5.86532575 7.14065542 7.97494111 6.37551164 15.21304842 5.89578386 8.44665731 3.45139346 5.76001294 8.98596664 10.84576152 8.36135709 8.25931292 5.29831063 8.21916476 8.33538146 12.75356325 9.41013358 3.75919563 15.25775804 5.29916234 2.09852380 15.15953585 5.52240773 5.01123220 16.22272708 0.70692810 0.14143130 2.41478164 0.80353884 0.27316204 10.26624764 2.94701270 2.33916484 6.28180932 2.89262877 1.80818710 12.91944809 1.51404906 2.61121924 2.51433031 1.53129397 2.68813710 9.71572152 4.08417504 4.76374080 6.26956649 3.51490504 4.24078468 13.92551490 4.54227258 3.00339733 4.30632479 4.37914506 3.64662584 11.25425522 2.17959907 4.23687165 4.54798131 1.95148327 3.96960318 12.01700824 2.61443487 0.67776306 8.34076855 1.47487825 0.66686998 14.93436117 0.14594088 1.40313959 7.86828051 8.73911524 2.23682902 15.43273985 0.50428893 5.06346838 2.56385689 0.70026094 5.12930052 10.09720521 3.01378936 7.22495900 6.27767528 3.74290040 6.71148469 13.27008456 1.62501903 7.42434143 2.49227408 1.41301176 7.57705724 9.64875420 4.11910248 9.66193090 6.27925805 3.67888402 9.21288964 13.84309609 4.65353049 7.88023344 4.34164437 4.29534108 8.47306257 11.32413319 2.28489288 9.10392280 4.49575305 1.83949931 8.36703004 12.16399655 2.70938187 5.61923187 8.39061047 0.28934443 6.25200648 7.65413605 8.94027971 5.20078037 15.92885729 5.44645962 9.61874407 2.44216134 5.61773865 0.77525937 10.33697416 7.97477322 1.89250363 6.00259566 7.66260876 1.96288520 13.03146052 6.34807203 2.30088575 2.53032251 6.42911749 3.15709059 9.60395157 8.57547956 4.32833009 6.63676609 9.03363566 4.16205934 13.72067639 9.51131538 3.20221439 4.34874342 9.23203752 3.17467139 11.40587214 6.98898801 3.94268206 4.55148891 6.89388053 4.24106385 12.04789669 7.40348147 0.94330416 8.42360953 6.50738679 0.95156296 15.22453454 4.96210037 1.80524071 7.91039668 3.83235462 1.48751030 15.48594341 5.40974702 4.75820953 2.47044534 5.73782678 5.63543814 10.25661488 8.05978958 6.77225095 5.88407620 8.24009166 6.99326684 13.69882844 6.38817858 7.16376603 2.51242728 6.32808565 8.08806331 9.62084715 8.67768169 9.19783710 6.59029564 8.65521051 9.53375099 13.90293484 9.60863921 8.12604005 4.27781893 9.13650411 8.06737369 11.37972169 7.09137061 8.85605361 4.48321315 6.76939976 8.82119828 12.15943377 7.57318572 6.05444458 8.42242995 6.52439638 5.63861849 15.09689094 5.07830460 6.63345802 7.82360556 4.07601992 5.71642689 15.90911431 5.58498380 3.37266146 16.11888904 5.24591898 2.52136521 13.56040693 8.05324374 7.54877318 16.35028775 1.18754720 3.57288677 15.79216240 1.73114354 6.27643705 14.82790907 5.92657747 5.40890774 17.75741090 3.54835057 6.75755954 18.73471579 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 6.00373154 2.17383375 13.03696719 0.78755738 0.11069226 14.51704391 7.47382026 8.32357164 16.26728160 1.47261660 2.63820078 15.84964596 1.31054137 5.93324950 15.63623596 6.84769459 5.27007535 18.03337257 4.41572494 6.29218475 18.77488723 3.37267081 6.76163295 17.78148636 -------------------------------------------------------------------------------------------------------- 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 426181. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12115. 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 1365 Maximum index for augmentation-charges 1351 (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) : 0.4232231E+04 (-0.2386405E+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 = 45983.19964326 -Hartree energ DENC = -76087.95038444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.84818045 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00735975 eigenvalues EBANDS = -1935.91942520 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4232.23057073 eV energy without entropy = 4232.23793048 energy(sigma->0) = 4232.23302398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.4662826E+04 (-0.4559928E+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 = 45983.19964326 -Hartree energ DENC = -76087.95038444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.84818045 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02211905 eigenvalues EBANDS = -6598.77444371 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.59496898 eV energy without entropy = -430.61708803 energy(sigma->0) = -430.60234200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5129080E+03 (-0.5106863E+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 = 45983.19964326 -Hartree energ DENC = -76087.95038444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.84818045 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01209289 eigenvalues EBANDS = -7111.67238569 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.50293712 eV energy without entropy = -943.51503002 energy(sigma->0) = -943.50696809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1221895E+02 (-0.1217414E+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 = 45983.19964326 -Hartree energ DENC = -76087.95038444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.84818045 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01202879 eigenvalues EBANDS = -7123.89127255 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.72188808 eV energy without entropy = -955.73391687 energy(sigma->0) = -955.72589768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.3950235E+00 (-0.3944843E+00) number of electron 559.9999909 magnetization augmentation part 51.8859418 magnetization Broyden mixing: rms(total) = 0.81259E+01 rms(broyden)= 0.81202E+01 rms(prec ) = 0.84374E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45983.19964326 -Hartree energ DENC = -76087.95038444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.84818045 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01201254 eigenvalues EBANDS = -7124.28627981 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -956.11691159 eV energy without entropy = -956.12892414 energy(sigma->0) = -956.12091577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1080599E+03 (-0.4709302E+02) number of electron 559.9999921 magnetization augmentation part 42.2432728 magnetization Broyden mixing: rms(total) = 0.37639E+01 rms(broyden)= 0.37616E+01 rms(prec ) = 0.37966E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1348 1.1348 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45983.19964326 -Hartree energ DENC = -77393.31883444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.82272979 PAW double counting = 45921.55839296 -45524.92629224 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -5771.12144273 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -848.05703660 eV energy without entropy = -848.06863241 energy(sigma->0) = -848.06090187 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4676799E+00 (-0.1439423E+01) number of electron 559.9999922 magnetization augmentation part 41.5634739 magnetization Broyden mixing: rms(total) = 0.14621E+01 rms(broyden)= 0.14619E+01 rms(prec ) = 0.14901E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2794 1.2794 1.2794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45983.19964326 -Hartree energ DENC = -77601.85403218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.98676686 PAW double counting = 65593.19362381 -65196.23172342 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5573.61240188 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.58935673 eV energy without entropy = -847.60095257 energy(sigma->0) = -847.59322201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.3383588E+00 (-0.9582724E-01) number of electron 559.9999922 magnetization augmentation part 41.7774339 magnetization Broyden mixing: rms(total) = 0.59252E+00 rms(broyden)= 0.59251E+00 rms(prec ) = 0.60983E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5583 1.0866 1.0866 2.5017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45983.19964326 -Hartree energ DENC = -77699.17100944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.96686907 PAW double counting = 75655.64477992 -75258.73605607 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5479.88399149 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.25099793 eV energy without entropy = -847.26259377 energy(sigma->0) = -847.25486321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4684017E-01 (-0.4110227E-01) number of electron 559.9999922 magnetization augmentation part 41.7025256 magnetization Broyden mixing: rms(total) = 0.85639E-01 rms(broyden)= 0.85594E-01 rms(prec ) = 0.96259E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5011 2.5218 1.0375 1.0375 1.4078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45983.19964326 -Hartree energ DENC = -77823.58348711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.88300586 PAW double counting = 83500.22241822 -83103.88858224 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5360.76592258 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20415776 eV energy without entropy = -847.21575360 energy(sigma->0) = -847.20802304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.6345054E-02 (-0.7063602E-02) number of electron 559.9999922 magnetization augmentation part 41.6596088 magnetization Broyden mixing: rms(total) = 0.58909E-01 rms(broyden)= 0.58881E-01 rms(prec ) = 0.67224E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3865 2.5549 1.6690 1.0273 1.0273 0.6540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45983.19964326 -Hartree energ DENC = -77846.80522513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.43404777 PAW double counting = 83060.31327594 -82663.94292148 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5338.13809001 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21050281 eV energy without entropy = -847.22209866 energy(sigma->0) = -847.21436809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.2212389E-03 (-0.6500023E-03) number of electron 559.9999922 magnetization augmentation part 41.6729670 magnetization Broyden mixing: rms(total) = 0.33138E-01 rms(broyden)= 0.33135E-01 rms(prec ) = 0.42102E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4775 2.5002 2.2686 1.0303 1.0303 1.0178 1.0178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45983.19964326 -Hartree energ DENC = -77857.64102691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.53855828 PAW double counting = 82846.80228940 -82450.35009861 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5327.48841383 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21028157 eV energy without entropy = -847.22187742 energy(sigma->0) = -847.21414685 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.1430881E-02 (-0.7040583E-03) number of electron 559.9999922 magnetization augmentation part 41.6736006 magnetization Broyden mixing: rms(total) = 0.11704E-01 rms(broyden)= 0.11692E-01 rms(prec ) = 0.20820E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5063 2.9627 2.5203 1.1491 1.1491 0.9029 0.9300 0.9300 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45983.19964326 -Hartree energ DENC = -77874.76583089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.67858912 PAW double counting = 82525.79142888 -82129.27209398 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5310.57221568 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21171245 eV energy without entropy = -847.22330830 energy(sigma->0) = -847.21557774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.3417108E-02 (-0.4398261E-03) number of electron 559.9999922 magnetization augmentation part 41.6787403 magnetization Broyden mixing: rms(total) = 0.13466E-01 rms(broyden)= 0.13460E-01 rms(prec ) = 0.17600E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5044 3.1333 2.5407 1.1478 1.1478 1.1479 1.1479 0.8849 0.8849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45983.19964326 -Hartree energ DENC = -77887.39167075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74908332 PAW double counting = 82432.12182506 -82035.55480176 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5298.06797553 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21512956 eV energy without entropy = -847.22672541 energy(sigma->0) = -847.21899484 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.4021070E-02 (-0.2804946E-03) number of electron 559.9999922 magnetization augmentation part 41.6779378 magnetization Broyden mixing: rms(total) = 0.93603E-02 rms(broyden)= 0.93520E-02 rms(prec ) = 0.12248E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6046 3.5104 2.4372 2.2432 1.1406 1.1406 0.8953 1.0317 1.0214 1.0214 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45983.19964326 -Hartree energ DENC = -77894.65133039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.77523443 PAW double counting = 82481.82466868 -82085.25795196 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5290.83818150 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21915063 eV energy without entropy = -847.23074648 energy(sigma->0) = -847.22301591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.4945574E-02 (-0.1244711E-03) number of electron 559.9999922 magnetization augmentation part 41.6759236 magnetization Broyden mixing: rms(total) = 0.36576E-02 rms(broyden)= 0.36514E-02 rms(prec ) = 0.54102E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7179 4.8565 2.7780 2.4857 1.0807 1.0807 1.0867 1.0867 0.9230 0.9230 0.8782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45983.19964326 -Hartree energ DENC = -77903.33423733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80928637 PAW double counting = 82581.46882224 -82184.91002622 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5282.18635136 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22409620 eV energy without entropy = -847.23569205 energy(sigma->0) = -847.22796149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.2192668E-02 (-0.4017347E-04) number of electron 559.9999922 magnetization augmentation part 41.6746443 magnetization Broyden mixing: rms(total) = 0.36934E-02 rms(broyden)= 0.36921E-02 rms(prec ) = 0.43532E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7143 5.3491 2.8261 2.4702 1.0214 1.0214 1.0228 1.0228 1.1950 1.1196 0.9588 0.8503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45983.19964326 -Hartree energ DENC = -77907.37551363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81368579 PAW double counting = 82595.76844627 -82199.21368788 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5278.14762953 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22628887 eV energy without entropy = -847.23788472 energy(sigma->0) = -847.23015415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1039369E-02 (-0.1971846E-04) number of electron 559.9999922 magnetization augmentation part 41.6748375 magnetization Broyden mixing: rms(total) = 0.25141E-02 rms(broyden)= 0.25125E-02 rms(prec ) = 0.29859E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7277 5.6598 2.8263 2.4581 1.3414 1.3414 1.2628 1.0557 1.0557 0.8745 0.8745 0.9912 0.9912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45983.19964326 -Hartree energ DENC = -77908.42850936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80868254 PAW double counting = 82580.10794206 -82183.55369021 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5277.09016337 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22732824 eV energy without entropy = -847.23892409 energy(sigma->0) = -847.23119352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2364 total energy-change (2. order) :-0.7305999E-03 (-0.2767409E-05) number of electron 559.9999922 magnetization augmentation part 41.6750867 magnetization Broyden mixing: rms(total) = 0.13453E-02 rms(broyden)= 0.13450E-02 rms(prec ) = 0.17186E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8736 6.9109 3.2469 2.5348 2.4831 0.9660 0.9660 1.1754 1.1754 1.0460 1.0460 0.8644 0.9709 0.9709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45983.19964326 -Hartree energ DENC = -77909.10362628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80548585 PAW double counting = 82569.65857732 -82173.10509186 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5276.41181398 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22805884 eV energy without entropy = -847.23965469 energy(sigma->0) = -847.23192412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2724 total energy-change (2. order) :-0.5636362E-03 (-0.4131348E-05) number of electron 559.9999922 magnetization augmentation part 41.6754241 magnetization Broyden mixing: rms(total) = 0.73286E-03 rms(broyden)= 0.73214E-03 rms(prec ) = 0.87711E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8597 7.0947 3.4118 2.6092 2.4836 1.2480 1.2480 0.9865 0.9865 1.0284 1.0284 0.8702 0.8702 1.0852 1.0852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45983.19964326 -Hartree energ DENC = -77909.81766804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80280269 PAW double counting = 82562.51037637 -82165.95768288 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5275.69486072 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22862248 eV energy without entropy = -847.24021832 energy(sigma->0) = -847.23248776 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.9339914E-04 (-0.3215279E-05) number of electron 559.9999922 magnetization augmentation part 41.6751412 magnetization Broyden mixing: rms(total) = 0.68260E-03 rms(broyden)= 0.68143E-03 rms(prec ) = 0.75903E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8182 7.3467 3.5369 2.8014 2.4782 1.2569 1.2569 0.9821 0.9821 1.1239 1.1239 0.9125 0.9125 0.9563 0.8017 0.8017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45983.19964326 -Hartree energ DENC = -77909.94998087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80570226 PAW double counting = 82564.19490433 -82167.64199693 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5275.56575477 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22871588 eV energy without entropy = -847.24031172 energy(sigma->0) = -847.23258116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.3376885E-04 (-0.3285557E-06) number of electron 559.9999922 magnetization augmentation part 41.6752919 magnetization Broyden mixing: rms(total) = 0.58658E-03 rms(broyden)= 0.58654E-03 rms(prec ) = 0.63576E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8229 7.4110 3.7485 2.8128 2.4501 1.6253 1.2553 1.2553 1.0540 1.0540 0.8605 0.9004 0.9004 0.9779 0.9779 0.9418 0.9418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45983.19964326 -Hartree energ DENC = -77909.99797231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80535522 PAW double counting = 82563.51701951 -82166.96305596 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5275.51850620 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22874965 eV energy without entropy = -847.24034549 energy(sigma->0) = -847.23261493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.2047412E-04 (-0.2090669E-06) number of electron 559.9999922 magnetization augmentation part 41.6753264 magnetization Broyden mixing: rms(total) = 0.26937E-03 rms(broyden)= 0.26925E-03 rms(prec ) = 0.30525E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9037 7.8356 4.6843 2.9305 2.4961 2.2175 1.2457 1.2457 0.9873 0.9873 0.9676 0.9676 1.0123 1.0123 1.0242 1.0242 0.8622 0.8622 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45983.19964326 -Hartree energ DENC = -77910.04078203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80593412 PAW double counting = 82565.73241150 -82169.17791091 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5275.47683291 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22877012 eV energy without entropy = -847.24036597 energy(sigma->0) = -847.23263540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.8647476E-05 (-0.1581502E-06) number of electron 559.9999922 magnetization augmentation part 41.6753264 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45983.19964326 -Hartree energ DENC = -77910.10401681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80659385 PAW double counting = 82566.23894177 -82169.68417395 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5275.41453373 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22877877 eV energy without entropy = -847.24037461 energy(sigma->0) = -847.23264405 -------------------------------------------------------------------------------------------------------- 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 -90.3098 2 -90.2980 3 -90.2436 4 -89.9477 5 -90.0517 6 -90.2162 7 -90.4122 8 -90.1663 9 -90.2352 10 -90.1942 11 -89.9185 12 -90.4377 13 -90.2028 14 -90.3660 15 -90.4589 16 -90.2793 17 -91.1930 18 -89.9645 19 -90.4018 20 -90.1878 21 -90.4746 22 -90.2399 23 -90.1658 24 -90.6515 25 -89.9418 26 -90.5908 27 -90.1810 28 -91.1917 29 -90.7772 30 -90.7128 31 -90.4983 32 -75.4331 33 -76.3271 34 -76.1479 35 -75.9960 36 -76.4487 37 -76.1188 38 -76.1381 39 -75.9467 40 -76.0568 41 -76.2326 42 -76.0640 43 -75.6965 44 -76.1950 45 -76.3091 46 -76.1962 47 -76.7550 48 -75.4627 49 -75.9554 50 -76.0967 51 -76.2020 52 -76.4127 53 -76.1865 54 -76.1558 55 -76.2189 56 -76.0433 57 -76.3550 58 -76.0430 59 -76.3541 60 -76.1100 61 -76.0618 62 -76.4968 63 -75.4656 64 -76.5202 65 -76.1304 66 -76.9421 67 -76.5049 68 -76.4327 69 -76.1117 70 -76.6004 71 -76.0666 72 -76.3682 73 -76.0519 74 -76.5517 75 -76.2732 76 -76.7940 77 -76.2901 78 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----------------------------------------------------------------------------------- 1.25824 1.24101 9.03691 0.021401 0.094496 0.061123 3.65212 1.18156 7.18930 -0.085449 -0.053490 -0.084107 2.94081 0.85458 14.24990 -0.008194 0.011373 0.001164 0.98910 3.84707 3.50002 -0.006645 -0.017535 -0.034407 0.92085 3.69558 10.83033 -0.060336 0.536829 -0.602897 3.43530 3.58730 5.34971 -0.010724 0.013726 -0.084980 3.37161 3.35221 12.55617 0.008129 -0.007548 -0.001400 1.26609 6.12413 8.94221 -0.113390 -0.220544 0.242909 3.70954 6.05660 7.17783 -0.034613 0.002267 0.038410 3.23250 5.73650 14.48524 0.027773 -0.023309 -0.024829 1.11662 8.70475 3.42756 0.001140 -0.009550 -0.042405 0.87078 8.50959 10.85368 0.419770 -0.276973 -0.036793 3.51474 8.46827 5.34655 -0.020782 -0.032838 -0.094020 3.39033 8.16225 12.63599 -0.019440 0.008132 0.004256 6.09869 1.66134 9.05363 0.035757 -0.040041 -0.233223 8.48284 0.93746 7.21389 0.067272 -0.037406 -0.118983 7.94223 1.18209 14.44680 -0.001462 0.010153 0.006212 5.82459 3.56938 3.47336 0.043868 -0.007570 -0.014672 5.85726 4.11193 10.79327 -0.254721 0.864342 -0.173736 8.26296 3.36034 5.36980 0.009492 0.068779 -0.089344 8.18929 3.44172 12.55477 0.005884 -0.007688 0.001075 6.17059 6.58832 9.01652 -0.060365 -0.084757 0.102427 8.54518 5.86533 7.14066 0.077245 0.016149 0.014882 7.97494 6.37551 15.21305 0.007433 -0.019042 -0.022269 5.89578 8.44666 3.45139 0.049316 -0.008918 0.001868 5.76001 8.98597 10.84576 0.414054 -0.654146 0.581622 8.36136 8.25931 5.29831 0.011198 0.002371 -0.108727 8.21916 8.33538 12.75356 0.002038 0.017703 -0.012030 9.41013 3.75920 15.25776 0.015598 -0.019590 -0.010090 5.29916 2.09852 15.15954 -0.007836 -0.001071 -0.021495 5.52241 5.01123 16.22273 -0.167641 0.068671 -0.117224 0.70693 0.14143 2.41478 -0.016989 -0.014883 0.022188 0.80354 0.27316 10.26625 -0.098089 -0.025894 0.005189 2.94701 2.33916 6.28181 0.005466 0.006681 0.037124 2.89263 1.80819 12.91945 -0.016011 0.008248 -0.011439 1.51405 2.61122 2.51433 0.000673 0.037488 0.011401 1.53129 2.68814 9.71572 -0.029260 -0.181165 -0.070009 4.08418 4.76374 6.26957 0.021392 -0.069334 -0.006841 3.51491 4.24078 13.92551 0.007665 -0.011827 -0.000460 4.54227 3.00340 4.30632 0.032778 -0.020710 0.011588 4.37915 3.64663 11.25426 -0.467690 -0.666825 1.115789 2.17960 4.23687 4.54798 -0.037823 0.019643 0.020650 1.95148 3.96960 12.01701 -0.003884 0.010585 -0.001566 2.61443 0.67776 8.34077 0.025182 -0.005724 -0.011442 1.47488 0.66687 14.93436 0.003656 0.001074 0.010459 0.14594 1.40314 7.86828 -0.034723 0.024266 -0.017684 8.73912 2.23683 15.43274 0.006165 -0.003716 -0.000222 0.50429 5.06347 2.56386 -0.008814 -0.017564 0.023541 0.70026 5.12930 10.09721 -0.304313 0.181310 -0.504798 3.01379 7.22496 6.27768 -0.012203 0.051565 -0.008680 3.74290 6.71148 13.27008 -0.028509 -0.007403 -0.015989 1.62502 7.42434 2.49227 0.003378 0.006826 0.024191 1.41301 7.57706 9.64875 -0.050155 0.131541 -0.006036 4.11910 9.66193 6.27926 0.021069 -0.022712 0.026676 3.67888 9.21289 13.84310 -0.001693 -0.010650 -0.015323 4.65353 7.88023 4.34164 0.015792 0.004629 0.031864 4.29534 8.47306 11.32413 0.168402 -0.058054 0.001127 2.28489 9.10392 4.49575 -0.011879 0.025945 0.034910 1.83950 8.36703 12.16400 0.001364 0.025912 0.014558 2.70938 5.61923 8.39061 0.072801 0.017983 -0.074140 0.28934 6.25201 7.65414 -0.020814 0.063344 -0.087016 8.94028 5.20078 15.92886 -0.025573 -0.004842 0.015356 5.44646 9.61874 2.44216 0.012407 -0.010702 0.014159 5.61774 0.77526 10.33697 0.068277 -0.057928 0.259757 7.97477 1.89250 6.00260 -0.025698 0.023196 0.042348 7.66261 1.96289 13.03146 0.002384 0.012745 -0.007891 6.34807 2.30089 2.53032 -0.009343 0.026222 0.006826 6.42912 3.15709 9.60395 0.087812 -0.052547 0.207097 8.57548 4.32833 6.63677 -0.011637 -0.088996 -0.033014 9.03364 4.16206 13.72068 0.006510 0.000476 -0.004020 9.51132 3.20221 4.34874 0.052354 -0.032565 0.004032 9.23204 3.17467 11.40587 1.099972 -0.328629 -1.749315 6.98899 3.94268 4.55149 -0.044858 0.012766 0.014557 6.89388 4.24106 12.04790 -0.003360 -0.002360 -0.006242 7.40348 0.94330 8.42361 -0.098286 0.025673 0.086589 6.50739 0.95156 15.22453 0.009208 0.004890 0.004724 4.96210 1.80524 7.91040 0.078431 0.018095 0.096797 3.83235 1.48751 15.48594 -0.005534 0.008916 0.002898 5.40975 4.75821 2.47045 -0.007901 -0.002303 -0.008317 5.73783 5.63544 10.25661 -0.196133 0.061548 -0.332732 8.05979 6.77225 5.88408 -0.033166 0.041426 0.007237 8.24009 6.99327 13.69883 0.007673 -0.005245 -0.006295 6.38818 7.16377 2.51243 0.009145 0.017728 0.013939 6.32809 8.08806 9.62085 -0.015000 0.131008 -0.042908 8.67768 9.19784 6.59030 0.012269 -0.020439 0.022650 8.65521 9.53375 13.90293 0.002576 -0.003798 -0.004086 9.60864 8.12604 4.27782 0.060635 -0.026284 0.023327 9.13650 8.06737 11.37972 -0.638659 0.483974 1.562061 7.09137 8.85605 4.48321 -0.051183 0.037149 0.002789 6.76940 8.82120 12.15943 -0.003696 -0.003655 -0.002126 7.57319 6.05444 8.42243 -0.026016 -0.005093 -0.000304 6.52440 5.63862 15.09689 0.024926 0.021191 -0.036219 5.07830 6.63346 7.82361 0.013157 0.023186 -0.042421 4.07602 5.71643 15.90911 0.135032 -0.040394 0.044706 5.58498 3.37266 16.11889 0.009978 -0.025439 -0.020558 5.24592 2.52137 13.56041 -0.004037 -0.012194 -0.017531 8.05324 7.54877 16.35029 -0.010386 -0.012756 0.012587 1.18755 3.57289 15.79216 -0.000387 -0.004965 0.004250 1.73114 6.27644 14.82791 -0.002025 -0.017256 -0.020970 5.92658 5.40891 17.75741 -0.014333 0.049744 0.070903 3.54835 6.75756 18.73472 0.335116 -0.142919 0.337760 1.01464 1.08523 2.51103 0.002958 -0.016271 -0.013527 1.95568 2.89529 1.69761 0.007225 -0.015250 -0.005287 0.94436 5.95778 2.56480 0.010660 0.012256 -0.011972 2.05618 7.67303 1.65822 -0.000063 -0.016167 0.000929 5.78160 0.81113 2.52924 0.002122 -0.015376 -0.027649 6.72430 2.56641 1.67514 0.000236 -0.011962 0.004101 5.78424 5.68039 2.53562 0.012862 0.019806 -0.010710 6.77779 7.41649 1.65929 0.003930 -0.018315 0.004961 6.00373 2.17383 13.03697 -0.010344 -0.001099 -0.006890 0.78756 0.11069 14.51704 0.008412 0.001793 -0.001314 7.47382 8.32357 16.26728 -0.013587 -0.003719 -0.011216 1.47262 2.63820 15.84965 0.004049 0.006736 0.000595 1.31054 5.93325 15.63624 0.025853 0.006490 0.050393 6.84769 5.27008 18.03337 -0.030861 0.023441 0.033673 4.41572 6.29218 18.77489 -0.334513 0.211290 0.010569 3.37267 6.76163 17.78149 -0.098298 0.024165 -0.226980 ----------------------------------------------------------------------------------- total drift: 0.087278 0.024866 0.008537 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -847.2287787672 eV energy without entropy= -847.2403746136 energy(sigma->0) = -847.23264405 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.117 4 0.627 0.982 0.503 2.113 5 0.624 0.997 0.530 2.152 6 0.619 0.975 0.509 2.103 7 0.604 0.924 0.472 2.000 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.624 0.971 0.492 2.087 11 0.627 0.983 0.505 2.115 12 0.619 0.980 0.514 2.114 13 0.619 0.975 0.508 2.102 14 0.622 0.982 0.513 2.117 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 2.051 18 0.629 0.982 0.501 2.112 19 0.622 0.985 0.518 2.125 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 0.944 0.469 2.032 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 0.602 0.901 0.441 1.943 29 0.624 0.960 0.477 2.061 30 0.627 0.973 0.491 2.091 31 0.625 0.971 0.492 2.087 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 2.979 0.005 4.217 42 1.234 2.991 0.005 4.230 43 1.238 3.006 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 4.229 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.989 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 2.996 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 2.968 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 4.189 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 4.212 91 1.231 3.008 0.005 4.244 92 1.240 2.984 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 2.989 0.005 4.226 96 1.243 2.986 0.010 4.240 97 1.243 2.956 0.011 4.210 98 1.245 2.959 0.011 4.215 99 1.244 2.961 0.011 4.215 100 1.240 2.966 0.010 4.216 101 1.250 2.932 0.015 4.198 102 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 0.147 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 0.152 0.006 0.000 0.158 116 0.152 0.006 0.000 0.158 117 0.158 0.006 0.000 0.164 -------------------------------------------------- tot 108.13 239.33 16.13 363.58 total amount of memory used by VASP MPI-rank0 426181. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12115. 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): 1070.455 User time (sec): 883.986 System time (sec): 186.469 Elapsed time (sec): 1072.582 Maximum memory used (kb): 945396. Average memory used (kb): N/A Minor page faults: 310359 Major page faults: 0 Voluntary context switches: 22572