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 16:41:35 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- 94 1.63 92 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 0.301914430 0.087585210 0.608312890 0.101505090 0.394800890 0.149396730 0.094500930 0.379254990 0.462287630 0.352544350 0.368142890 0.228349920 0.346115060 0.344065100 0.536040150 0.129931190 0.628481880 0.381694370 0.380687870 0.621551870 0.306382490 0.331628830 0.588637930 0.618328390 0.114591750 0.893315570 0.146303740 0.089363040 0.873287100 0.463284370 0.360695780 0.869046620 0.228215260 0.347874810 0.837649900 0.539395760 0.625871170 0.170492830 0.386450170 0.870542010 0.096205750 0.307921610 0.814887540 0.121305630 0.616684260 0.597741670 0.366303200 0.148258790 0.601094730 0.421982620 0.460705990 0.847977380 0.344851180 0.229207620 0.840312480 0.353024030 0.535875430 0.633249870 0.676118660 0.384866170 0.876939460 0.601922530 0.304795670 0.818165360 0.654414520 0.649466290 0.605048260 0.866828810 0.147321180 0.591114920 0.922174830 0.462946460 0.858074970 0.847602800 0.226156010 0.843366800 0.855313960 0.544396240 0.965573960 0.385761850 0.651268890 0.543668970 0.215534180 0.647211310 0.565979660 0.514420890 0.692722260 0.072547710 0.014514230 0.103073870 0.082462280 0.028032950 0.438210170 0.302433900 0.240054190 0.268136210 0.297193570 0.185568700 0.551539680 0.155377600 0.267973470 0.107323060 0.157147340 0.275867080 0.414711210 0.419133920 0.488873600 0.267613630 0.360866620 0.435172530 0.594529980 0.466145670 0.308220310 0.183813540 0.449404890 0.374230920 0.480382830 0.223678930 0.434804240 0.194128540 0.200269920 0.407277490 0.512983640 0.268303470 0.069554680 0.356021960 0.151481320 0.068382870 0.637520640 0.014977020 0.143995640 0.335854020 0.896918840 0.229464890 0.658726430 0.051752090 0.519632810 0.109437080 0.071863500 0.526388760 0.430994670 0.309286780 0.741453380 0.267959750 0.384007810 0.688676990 0.566445240 0.166765770 0.761914780 0.106381600 0.145008760 0.777587070 0.411852740 0.422718310 0.991544910 0.268027310 0.377720090 0.945317700 0.590921300 0.477563390 0.808700190 0.185321140 0.440804600 0.869538620 0.483365540 0.234484590 0.934279950 0.191899200 0.188865290 0.859182400 0.519234700 0.278047300 0.576667420 0.358149440 0.029693650 0.641605210 0.326713360 0.917406470 0.533919370 0.679902040 0.558936860 0.987112910 0.104242560 0.576514180 0.079560130 0.441229100 0.818402230 0.194216080 0.256218100 0.786293930 0.201296430 0.556196900 0.651463830 0.236125840 0.108005680 0.659781030 0.323992910 0.409940360 0.880049050 0.444190060 0.283287380 0.926745860 0.427073640 0.585680550 0.976088160 0.328623690 0.185624160 0.947427580 0.325797120 0.486854530 0.717237120 0.404613360 0.194278260 0.707428520 0.435162510 0.514235820 0.759774050 0.096805540 0.359557990 0.667751630 0.097935510 0.649961140 0.509230030 0.185260820 0.337651730 0.393309830 0.152422320 0.661098830 0.555169270 0.488305960 0.105449850 0.588838090 0.578330570 0.437799000 0.827126940 0.694994720 0.251159150 0.845129630 0.717547690 0.584781130 0.655579720 0.735173520 0.107241830 0.649412750 0.830028500 0.410661540 0.890537430 0.943917800 0.281303810 0.887991620 0.978251740 0.593502950 0.986075910 0.833925820 0.182596780 0.937623570 0.827905250 0.485738310 0.727744020 0.908842650 0.191363940 0.694678470 0.905297710 0.519017540 0.777189760 0.621330640 0.359507640 0.669232770 0.579134180 0.644837890 0.521155360 0.680751250 0.333947090 0.418362850 0.586710840 0.679316970 0.572618130 0.346004850 0.688291450 0.538621370 0.259367040 0.579028080 0.826731210 0.775096430 0.697913960 0.121665050 0.366725270 0.674147170 0.177237900 0.643994250 0.632636090 0.608812530 0.553857070 0.758482260 0.364394550 0.693346600 0.799606690 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 0.616040570 0.223206660 0.556656370 0.080988110 0.011321490 0.619676880 0.766948150 0.854418460 0.694384840 0.151026330 0.270860030 0.676572090 0.133201130 0.608868400 0.667024990 0.703877320 0.540193510 0.769707850 0.451726730 0.645741180 0.801095410 0.345511660 0.694351550 0.758549020 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 0.30191443 0.08758521 0.60831289 0.10150509 0.39480089 0.14939673 0.09450093 0.37925499 0.46228763 0.35254435 0.36814289 0.22834992 0.34611506 0.34406510 0.53604015 0.12993119 0.62848188 0.38169437 0.38068787 0.62155187 0.30638249 0.33162883 0.58863793 0.61832839 0.11459175 0.89331557 0.14630374 0.08936304 0.87328710 0.46328437 0.36069578 0.86904662 0.22821526 0.34787481 0.83764990 0.53939576 0.62587117 0.17049283 0.38645017 0.87054201 0.09620575 0.30792161 0.81488754 0.12130563 0.61668426 0.59774167 0.36630320 0.14825879 0.60109473 0.42198262 0.46070599 0.84797738 0.34485118 0.22920762 0.84031248 0.35302403 0.53587543 0.63324987 0.67611866 0.38486617 0.87693946 0.60192253 0.30479567 0.81816536 0.65441452 0.64946629 0.60504826 0.86682881 0.14732118 0.59111492 0.92217483 0.46294646 0.85807497 0.84760280 0.22615601 0.84336680 0.85531396 0.54439624 0.96557396 0.38576185 0.65126889 0.54366897 0.21553418 0.64721131 0.56597966 0.51442089 0.69272226 0.07254771 0.01451423 0.10307387 0.08246228 0.02803295 0.43821017 0.30243390 0.24005419 0.26813621 0.29719357 0.18556870 0.55153968 0.15537760 0.26797347 0.10732306 0.15714734 0.27586708 0.41471121 0.41913392 0.48887360 0.26761363 0.36086662 0.43517253 0.59452998 0.46614567 0.30822031 0.18381354 0.44940489 0.37423092 0.48038283 0.22367893 0.43480424 0.19412854 0.20026992 0.40727749 0.51298364 0.26830347 0.06955468 0.35602196 0.15148132 0.06838287 0.63752064 0.01497702 0.14399564 0.33585402 0.89691884 0.22946489 0.65872643 0.05175209 0.51963281 0.10943708 0.07186350 0.52638876 0.43099467 0.30928678 0.74145338 0.26795975 0.38400781 0.68867699 0.56644524 0.16676577 0.76191478 0.10638160 0.14500876 0.77758707 0.41185274 0.42271831 0.99154491 0.26802731 0.37772009 0.94531770 0.59092130 0.47756339 0.80870019 0.18532114 0.44080460 0.86953862 0.48336554 0.23448459 0.93427995 0.19189920 0.18886529 0.85918240 0.51923470 0.27804730 0.57666742 0.35814944 0.02969365 0.64160521 0.32671336 0.91740647 0.53391937 0.67990204 0.55893686 0.98711291 0.10424256 0.57651418 0.07956013 0.44122910 0.81840223 0.19421608 0.25621810 0.78629393 0.20129643 0.55619690 0.65146383 0.23612584 0.10800568 0.65978103 0.32399291 0.40994036 0.88004905 0.44419006 0.28328738 0.92674586 0.42707364 0.58568055 0.97608816 0.32862369 0.18562416 0.94742758 0.32579712 0.48685453 0.71723712 0.40461336 0.19427826 0.70742852 0.43516251 0.51423582 0.75977405 0.09680554 0.35955799 0.66775163 0.09793551 0.64996114 0.50923003 0.18526082 0.33765173 0.39330983 0.15242232 0.66109883 0.55516927 0.48830596 0.10544985 0.58883809 0.57833057 0.43779900 0.82712694 0.69499472 0.25115915 0.84512963 0.71754769 0.58478113 0.65557972 0.73517352 0.10724183 0.64941275 0.83002850 0.41066154 0.89053743 0.94391780 0.28130381 0.88799162 0.97825174 0.59350295 0.98607591 0.83392582 0.18259678 0.93762357 0.82790525 0.48573831 0.72774402 0.90884265 0.19136394 0.69467847 0.90529771 0.51901754 0.77718976 0.62133064 0.35950764 0.66923277 0.57913418 0.64483789 0.52115536 0.68075125 0.33394709 0.41836285 0.58671084 0.67931697 0.57261813 0.34600485 0.68829145 0.53862137 0.25936704 0.57902808 0.82673121 0.77509643 0.69791396 0.12166505 0.36672527 0.67414717 0.17723790 0.64399425 0.63263609 0.60881253 0.55385707 0.75848226 0.36439455 0.69334660 0.79960669 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 0.61604057 0.22320666 0.55665637 0.08098811 0.01132149 0.61967688 0.76694815 0.85441846 0.69438484 0.15102633 0.27086003 0.67657209 0.13320113 0.60886840 0.66702499 0.70387732 0.54019351 0.76970785 0.45172673 0.64574118 0.80109541 0.34551166 0.69435155 0.75854902 position of ions in cartesian coordinates (Angst): 1.25824390 1.24101145 9.03690520 3.65212271 1.18155697 7.18929855 2.94195082 0.85345831 14.25135973 0.98909808 3.84706621 3.50001878 0.92084730 3.69558198 10.83032666 3.43530496 3.58730213 5.34970885 3.37265590 3.35268044 12.55817710 1.26609109 6.12412855 8.94221356 3.70954443 6.05660032 7.17783093 3.23149744 5.73587635 14.48599966 1.11661868 8.70475278 3.42755720 0.87078206 8.50958895 10.85367797 3.51473510 8.46826836 5.34655408 3.38980347 8.16232867 12.63679126 6.09868896 1.66133669 9.05363092 8.48283992 0.93745961 7.21388894 7.94052495 1.18204088 14.44748150 5.82458611 3.56937560 3.47335949 5.85725940 4.11193368 10.79327251 8.26296294 3.36034025 5.36980277 8.18827371 3.43997912 12.55431809 6.17058937 6.58831658 9.01652147 8.54517872 5.86532575 7.14065542 7.97246508 6.37682450 15.21548841 5.89578386 8.44665731 3.45139346 5.76001294 8.98596664 10.84576152 8.36135709 8.25931292 5.29831063 8.21803598 8.33445293 12.75394090 9.40886165 3.75898691 15.25771915 5.29768442 2.10023402 15.16265946 5.51508692 5.01268177 16.22887544 0.70692810 0.14143130 2.41478164 0.80353884 0.27316204 10.26624764 2.94701270 2.33916484 6.28180932 2.89594925 1.80824079 12.92129513 1.51404906 2.61121924 2.51433031 1.53129397 2.68813710 9.71572152 4.08417504 4.76374080 6.26956649 3.51639982 4.24046039 13.92845812 4.54227258 3.00339733 4.30632479 4.37914506 3.64662584 11.25425522 2.17959907 4.23687165 4.54798131 1.95149419 3.96864219 12.01801656 2.61443487 0.67776306 8.34076855 1.47608246 0.66634457 14.93562955 0.14594088 1.40313959 7.86828051 8.73986419 2.23597932 15.43243201 0.50428893 5.06346838 2.56385689 0.70026094 5.12930052 10.09720521 3.01378936 7.22495900 6.27767528 3.74189498 6.71068897 13.27049782 1.62501903 7.42434143 2.49227408 1.41301176 7.57705724 9.64875420 4.11910248 9.66193090 6.27925805 3.68062543 9.21147817 13.84391512 4.65353049 7.88023344 4.34164437 4.29534108 8.47306257 11.32413319 2.28489288 9.10392280 4.49575305 1.84036382 8.37214824 12.16446440 2.70938187 5.61923187 8.39061047 0.28934443 6.25200648 7.65413605 8.93950221 5.20268120 15.92852742 5.44645962 9.61874407 2.44216134 5.61773865 0.77525937 10.33697416 7.97477322 1.89250363 6.00259566 7.66189967 1.96149683 13.03040299 6.34807203 2.30088575 2.53032251 6.42911749 3.15709059 9.60395157 8.57547956 4.32833009 6.63676609 9.03050822 4.16154221 13.72113651 9.51131538 3.20221439 4.34874342 9.23203752 3.17467139 11.40587214 6.98898801 3.94268206 4.55148891 6.89340988 4.24036275 12.04735224 7.40348147 0.94330416 8.42360953 6.50678556 0.95431495 15.22708160 4.96210037 1.80524071 7.91039668 3.83253684 1.48525186 15.48801184 5.40974702 4.75820953 2.47044534 5.73782678 5.63543814 10.25661488 8.05978958 6.77225095 5.88407620 8.23521356 6.99201431 13.70006518 6.38817858 7.16376603 2.51242728 6.32808565 8.08806331 9.62084715 8.67768169 9.19783710 6.59029564 8.65287450 9.53239800 13.90439719 9.60863921 8.12604005 4.27781893 9.13650411 8.06737369 11.37972169 7.09137061 8.85605361 4.48321315 6.76916931 8.82151058 12.15937684 7.57318572 6.05444458 8.42242995 6.52121827 5.64326877 15.10705574 5.07830460 6.63345802 7.82360556 4.07666149 5.71709817 15.91482059 5.57977430 3.37158198 16.12507184 5.24849899 2.52735544 13.56528457 8.05593346 7.55278764 16.35050492 1.18554318 3.57348838 15.79370417 1.72706281 6.27528605 14.82119587 5.93246411 5.39696052 17.76947967 3.55077710 6.75619114 18.73292966 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 6.00289645 2.17499712 13.04116731 0.78917406 0.11032022 14.51759165 7.47338820 8.32572689 16.26782583 1.47164889 2.63934681 15.85051442 1.29795444 5.93300853 15.62684802 6.85880585 5.26381842 18.03246920 4.40176981 6.29230870 18.76780691 3.36677618 6.76598370 17.77104370 -------------------------------------------------------------------------------------------------------- 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 426154. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12088. 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) : 0.4231941E+04 (-0.2386388E+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 = 45941.73810674 -Hartree energ DENC = -76046.76209097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.83033063 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00784813 eigenvalues EBANDS = -1935.91711780 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4231.94129687 eV energy without entropy = 4231.94914500 energy(sigma->0) = 4231.94391291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.4662597E+04 (-0.4559607E+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 = 45941.73810674 -Hartree energ DENC = -76046.76209097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.83033063 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02145925 eigenvalues EBANDS = -6598.54346636 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.65574431 eV energy without entropy = -430.67720356 energy(sigma->0) = -430.66289740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5128422E+03 (-0.5106254E+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 = 45941.73810674 -Hartree energ DENC = -76046.76209097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.83033063 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01239347 eigenvalues EBANDS = -7111.37662161 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.49796534 eV energy without entropy = -943.51035881 energy(sigma->0) = -943.50209650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1221105E+02 (-0.1216557E+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 = 45941.73810674 -Hartree energ DENC = -76046.76209097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.83033063 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01229960 eigenvalues EBANDS = -7123.58757549 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.70901309 eV energy without entropy = -955.72131269 energy(sigma->0) = -955.71311295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.4010717E+00 (-0.4005206E+00) number of electron 559.9999930 magnetization augmentation part 51.8863593 magnetization Broyden mixing: rms(total) = 0.81251E+01 rms(broyden)= 0.81195E+01 rms(prec ) = 0.84367E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45941.73810674 -Hartree energ DENC = -76046.76209097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.83033063 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01227446 eigenvalues EBANDS = -7123.98862205 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -956.11008479 eV energy without entropy = -956.12235925 energy(sigma->0) = -956.11417628 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1080620E+03 (-0.4709775E+02) number of electron 559.9999942 magnetization augmentation part 42.2427238 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 = 45941.73810674 -Hartree energ DENC = -77351.79133900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.80771091 PAW double counting = 45916.52595656 -45519.89208415 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -5771.16517219 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -848.04805433 eV energy without entropy = -848.05965014 energy(sigma->0) = -848.05191960 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4664541E+00 (-0.1437625E+01) number of electron 559.9999943 magnetization augmentation part 41.5637513 magnetization Broyden mixing: rms(total) = 0.14619E+01 rms(broyden)= 0.14617E+01 rms(prec ) = 0.14899E+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 = 45941.73810674 -Hartree energ DENC = -77559.91106319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.96493839 PAW double counting = 65579.92473829 -65182.95891844 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5574.06816885 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.58160022 eV energy without entropy = -847.59319606 energy(sigma->0) = -847.58546550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.3364613E+00 (-0.9548893E-01) number of electron 559.9999943 magnetization augmentation part 41.7772880 magnetization Broyden mixing: rms(total) = 0.59259E+00 rms(broyden)= 0.59257E+00 rms(prec ) = 0.60985E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5585 1.0865 1.0865 2.5025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45941.73810674 -Hartree energ DENC = -77657.00870819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.94737889 PAW double counting = 75638.01852773 -75241.10714580 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5480.56206513 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.24513893 eV energy without entropy = -847.25673477 energy(sigma->0) = -847.24900421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4525326E-01 (-0.4104606E-01) number of electron 559.9999943 magnetization augmentation part 41.7025260 magnetization Broyden mixing: rms(total) = 0.85717E-01 rms(broyden)= 0.85673E-01 rms(prec ) = 0.96220E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5028 2.5212 1.0380 1.0380 1.4143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45941.73810674 -Hartree energ DENC = -77781.15076764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.86418834 PAW double counting = 83484.86305837 -83088.52588145 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5361.71735688 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.19988568 eV energy without entropy = -847.21148152 energy(sigma->0) = -847.20375096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.6540556E-02 (-0.7039085E-02) number of electron 559.9999943 magnetization augmentation part 41.6593333 magnetization Broyden mixing: rms(total) = 0.58701E-01 rms(broyden)= 0.58672E-01 rms(prec ) = 0.66934E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3875 2.5549 1.6735 1.0276 1.0276 0.6538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45941.73810674 -Hartree energ DENC = -77804.30317248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.41460430 PAW double counting = 83035.65003651 -82639.27609155 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5339.15867659 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20642623 eV energy without entropy = -847.21802207 energy(sigma->0) = -847.21029151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.1373825E-03 (-0.6441304E-03) number of electron 559.9999943 magnetization augmentation part 41.6729141 magnetization Broyden mixing: rms(total) = 0.33088E-01 rms(broyden)= 0.33085E-01 rms(prec ) = 0.41956E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4771 2.5017 2.2584 1.0309 1.0309 1.0205 1.0205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45941.73810674 -Hartree energ DENC = -77815.01025218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.51791015 PAW double counting = 82824.75485238 -82428.29926582 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5328.63640695 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20628885 eV energy without entropy = -847.21788469 energy(sigma->0) = -847.21015413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.1515970E-02 (-0.7046341E-03) number of electron 559.9999943 magnetization augmentation part 41.6735427 magnetization Broyden mixing: rms(total) = 0.11714E-01 rms(broyden)= 0.11701E-01 rms(prec ) = 0.20747E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5052 2.9586 2.5198 1.1475 1.1475 0.9004 0.9312 0.9312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45941.73810674 -Hartree energ DENC = -77831.92274035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.65692961 PAW double counting = 82506.55928309 -82110.03752390 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5311.93062685 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20780482 eV energy without entropy = -847.21940066 energy(sigma->0) = -847.21167010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.3410776E-02 (-0.4301034E-03) number of electron 559.9999943 magnetization augmentation part 41.6787373 magnetization Broyden mixing: rms(total) = 0.13426E-01 rms(broyden)= 0.13420E-01 rms(prec ) = 0.17547E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5040 3.1304 2.5404 1.1496 1.1496 1.1456 1.1456 0.8853 0.8853 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45941.73810674 -Hartree energ DENC = -77844.39726073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.72709938 PAW double counting = 82411.39246107 -82014.82286666 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5299.57752222 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21121559 eV energy without entropy = -847.22281144 energy(sigma->0) = -847.21508088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.3979790E-02 (-0.2793414E-03) number of electron 559.9999943 magnetization augmentation part 41.6779880 magnetization Broyden mixing: rms(total) = 0.93796E-02 rms(broyden)= 0.93713E-02 rms(prec ) = 0.12255E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6010 3.5122 2.4510 2.2087 1.1326 1.1326 0.8958 1.0339 1.0209 1.0209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45941.73810674 -Hartree energ DENC = -77851.59348917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75312366 PAW double counting = 82460.16189277 -82063.59228434 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5292.41131188 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21519538 eV energy without entropy = -847.22679123 energy(sigma->0) = -847.21906067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.4874344E-02 (-0.1209575E-03) number of electron 559.9999943 magnetization augmentation part 41.6759811 magnetization Broyden mixing: rms(total) = 0.35578E-02 rms(broyden)= 0.35517E-02 rms(prec ) = 0.53586E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7139 4.8270 2.7747 2.4847 1.0795 1.0795 1.0847 1.0847 0.9231 0.9231 0.8777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45941.73810674 -Hartree energ DENC = -77860.17343855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78713091 PAW double counting = 82558.37564698 -82161.81358074 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5283.86270190 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22006973 eV energy without entropy = -847.23166557 energy(sigma->0) = -847.22393501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.2221437E-02 (-0.4103604E-04) number of electron 559.9999943 magnetization augmentation part 41.6746858 magnetization Broyden mixing: rms(total) = 0.36600E-02 rms(broyden)= 0.36586E-02 rms(prec ) = 0.43242E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7140 5.3483 2.8257 2.4704 1.0195 1.0195 1.0247 1.0247 1.1824 1.1262 0.8528 0.9595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45941.73810674 -Hartree energ DENC = -77864.25829132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79180805 PAW double counting = 82574.44947093 -82177.89157817 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5279.78057423 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22229117 eV energy without entropy = -847.23388701 energy(sigma->0) = -847.22615645 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1057623E-02 (-0.1888394E-04) number of electron 559.9999943 magnetization augmentation part 41.6748526 magnetization Broyden mixing: rms(total) = 0.24508E-02 rms(broyden)= 0.24492E-02 rms(prec ) = 0.29210E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7293 5.6580 2.8279 2.4551 1.3343 1.3343 1.2957 1.0540 1.0540 0.8771 0.8771 0.9921 0.9921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45941.73810674 -Hartree energ DENC = -77865.35851246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78692610 PAW double counting = 82558.99241418 -82162.43515817 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5278.67589202 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22334879 eV energy without entropy = -847.23494463 energy(sigma->0) = -847.22721407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2355 total energy-change (2. order) :-0.7238075E-03 (-0.2698481E-05) number of electron 559.9999943 magnetization augmentation part 41.6750887 magnetization Broyden mixing: rms(total) = 0.13471E-02 rms(broyden)= 0.13469E-02 rms(prec ) = 0.17139E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8727 6.9025 3.2343 2.5513 2.4638 0.9684 0.9684 1.1785 1.1785 0.8669 1.0423 1.0423 0.9743 0.9743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45941.73810674 -Hartree energ DENC = -77866.02336562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78364204 PAW double counting = 82548.25732028 -82151.70079547 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5278.00774740 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22407260 eV energy without entropy = -847.23566844 energy(sigma->0) = -847.22793788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2679 total energy-change (2. order) :-0.5497407E-03 (-0.4046112E-05) number of electron 559.9999943 magnetization augmentation part 41.6754528 magnetization Broyden mixing: rms(total) = 0.72814E-03 rms(broyden)= 0.72743E-03 rms(prec ) = 0.87313E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8609 7.1010 3.4210 2.6159 2.4773 1.2389 1.2389 0.9891 0.9891 1.0319 1.0319 0.8709 0.8709 1.0881 1.0881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45941.73810674 -Hartree energ DENC = -77866.72542896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78095369 PAW double counting = 82541.38390056 -82144.82808037 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5277.30284084 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22462234 eV energy without entropy = -847.23621818 energy(sigma->0) = -847.22848762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.9429371E-04 (-0.3231158E-05) number of electron 559.9999943 magnetization augmentation part 41.6751701 magnetization Broyden mixing: rms(total) = 0.68205E-03 rms(broyden)= 0.68089E-03 rms(prec ) = 0.75723E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8207 7.3587 3.5554 2.8019 2.4766 1.2585 1.2585 0.9842 0.9842 1.1245 1.1245 0.9152 0.9152 0.9530 0.8003 0.8003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45941.73810674 -Hartree energ DENC = -77866.86204674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78386788 PAW double counting = 82542.86535206 -82146.30943444 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5277.16932896 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22471663 eV energy without entropy = -847.23631248 energy(sigma->0) = -847.22858191 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.3360223E-04 (-0.3408737E-06) number of electron 559.9999943 magnetization augmentation part 41.6753130 magnetization Broyden mixing: rms(total) = 0.59389E-03 rms(broyden)= 0.59385E-03 rms(prec ) = 0.64189E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8272 7.4202 3.7700 2.8199 2.4523 1.6513 1.2633 1.2633 1.0559 1.0559 0.8588 0.8986 0.8986 0.9691 0.9691 0.9444 0.9444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45941.73810674 -Hartree energ DENC = -77866.91167182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78360593 PAW double counting = 82542.20693336 -82145.64995835 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5277.12053292 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22475023 eV energy without entropy = -847.23634608 energy(sigma->0) = -847.22861551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.1993810E-04 (-0.2110191E-06) number of electron 559.9999943 magnetization augmentation part 41.6753425 magnetization Broyden mixing: rms(total) = 0.27288E-03 rms(broyden)= 0.27277E-03 rms(prec ) = 0.30729E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9046 7.8244 4.6840 2.9336 2.4969 2.2379 1.2433 1.2433 0.9887 0.9887 1.0120 1.0120 1.0268 1.0268 0.8669 0.8669 0.9630 0.9630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45941.73810674 -Hartree energ DENC = -77866.95415028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78422623 PAW double counting = 82544.44733517 -82147.88979860 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5277.07925627 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22477017 eV energy without entropy = -847.23636602 energy(sigma->0) = -847.22863545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.8038587E-05 (-0.1667122E-06) number of electron 559.9999943 magnetization augmentation part 41.6753425 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45941.73810674 -Hartree energ DENC = -77867.01358724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78479383 PAW double counting = 82544.98213692 -82148.42433500 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5277.02066031 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22477821 eV energy without entropy = -847.23637405 energy(sigma->0) = -847.22864349 -------------------------------------------------------------------------------------------------------- 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 -90.3129 2 -90.2998 3 -90.2522 4 -89.9473 5 -90.0605 6 -90.2170 7 -90.4286 8 -90.1727 9 -90.2378 10 -90.2352 11 -89.9180 12 -90.4462 13 -90.2037 14 -90.3768 15 -90.4611 16 -90.2811 17 -91.1967 18 -89.9638 19 -90.4032 20 -90.1886 21 -90.4785 22 -90.2429 23 -90.1685 24 -90.6445 25 -89.9411 26 -90.5925 27 -90.1818 28 -91.1978 29 -90.7858 30 -90.7053 31 -90.4994 32 -75.4320 33 -76.3296 34 -76.1494 35 -76.0071 36 -76.4475 37 -76.1235 38 -76.1398 39 -75.9735 40 -76.0568 41 -76.2380 42 -76.0643 43 -75.7047 44 -76.1976 45 -76.3189 46 -76.1986 47 -76.7583 48 -75.4616 49 -75.9634 50 -76.0986 51 -76.2192 52 -76.4116 53 -76.1957 54 -76.1572 55 -76.2283 56 -76.0434 57 -76.3556 58 -76.0432 59 -76.3652 60 -76.1144 61 -76.0661 62 -76.4990 63 -75.4643 64 -76.5224 65 -76.1316 66 -76.9469 67 -76.5034 68 -76.4350 69 -76.1136 70 -76.6045 71 -76.0668 72 -76.3741 73 -76.0520 74 -76.5560 75 -76.2755 76 -76.7944 77 -76.2921 78 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----------------------------------------------------------------------------------- 1.25824 1.24101 9.03691 0.020485 0.092177 0.059624 3.65212 1.18156 7.18930 -0.085051 -0.053442 -0.085936 2.94195 0.85346 14.25136 0.004834 0.004470 -0.006492 0.98910 3.84707 3.50002 -0.006788 -0.017529 -0.036869 0.92085 3.69558 10.83033 -0.049225 0.533827 -0.589358 3.43530 3.58730 5.34971 -0.010815 0.013334 -0.087584 3.37266 3.35268 12.55818 0.002180 -0.006902 -0.034871 1.26609 6.12413 8.94221 -0.112479 -0.223476 0.236067 3.70954 6.05660 7.17783 -0.033390 0.002419 0.034984 3.23150 5.73588 14.48600 0.018651 0.005019 0.035359 1.11662 8.70475 3.42756 0.001058 -0.009532 -0.044824 0.87078 8.50959 10.85368 0.422072 -0.261341 -0.031572 3.51474 8.46827 5.34655 -0.020607 -0.032374 -0.096647 3.38980 8.16233 12.63679 0.012108 0.010029 -0.027378 6.09869 1.66134 9.05363 0.035284 -0.040157 -0.233837 8.48284 0.93746 7.21389 0.066598 -0.037431 -0.120726 7.94052 1.18204 14.44748 0.014527 -0.006001 -0.009899 5.82459 3.56938 3.47336 0.043819 -0.007519 -0.017540 5.85726 4.11193 10.79327 -0.261127 0.861731 -0.189015 8.26296 3.36034 5.36980 0.009098 0.068595 -0.092051 8.18827 3.43998 12.55432 0.008553 0.011813 0.000695 6.17059 6.58832 9.01652 -0.060805 -0.084056 0.101305 8.54518 5.86533 7.14066 0.075026 0.015468 0.011852 7.97247 6.37682 15.21549 0.012242 0.011154 0.007540 5.89578 8.44666 3.45139 0.049303 -0.009070 -0.000938 5.76001 8.98597 10.84576 0.408542 -0.653570 0.578885 8.36136 8.25931 5.29831 0.010879 0.002974 -0.111380 8.21804 8.33445 12.75394 0.006432 0.013234 0.002547 9.40886 3.75899 15.25772 -0.008342 0.008468 0.001230 5.29768 2.10023 15.16266 0.008826 -0.010263 0.000478 5.51509 5.01268 16.22888 0.150572 -0.044923 0.068238 0.70693 0.14143 2.41478 -0.017033 -0.015189 0.023062 0.80354 0.27316 10.26625 -0.100826 -0.024835 0.000811 2.94701 2.33916 6.28181 0.005263 0.006274 0.038208 2.89595 1.80824 12.92130 -0.015974 -0.000475 -0.003520 1.51405 2.61122 2.51433 0.000457 0.037722 0.012289 1.53129 2.68814 9.71572 -0.029532 -0.177551 -0.067261 4.08418 4.76374 6.26957 0.021114 -0.068458 -0.005301 3.51640 4.24046 13.92846 -0.003234 -0.004930 0.001332 4.54227 3.00340 4.30632 0.031956 -0.020730 0.012973 4.37915 3.64663 11.25426 -0.481982 -0.669062 1.141754 2.17960 4.23687 4.54798 -0.037338 0.019636 0.021969 1.95149 3.96864 12.01802 0.006639 0.007678 0.004609 2.61443 0.67776 8.34077 0.024361 -0.005670 -0.010452 1.47608 0.66634 14.93563 -0.002892 -0.003526 0.005041 0.14594 1.40314 7.86828 -0.034127 0.024708 -0.016881 8.73986 2.23598 15.43243 0.000132 -0.004277 -0.003546 0.50429 5.06347 2.56386 -0.008840 -0.017856 0.024480 0.70026 5.12930 10.09721 -0.301494 0.179216 -0.498700 3.01379 7.22496 6.27768 -0.012552 0.050624 -0.007063 3.74189 6.71069 13.27050 -0.027320 -0.008500 -0.005693 1.62502 7.42434 2.49227 0.003147 0.007094 0.025056 1.41301 7.57706 9.64875 -0.048543 0.132887 0.004666 4.11910 9.66193 6.27926 0.020855 -0.022405 0.027688 3.68063 9.21148 13.84392 -0.009909 0.015598 0.003210 4.65353 7.88023 4.34164 0.014918 0.004523 0.033287 4.29534 8.47306 11.32413 0.153622 -0.068818 0.022789 2.28489 9.10392 4.49575 -0.011440 0.025797 0.036196 1.84036 8.37215 12.16446 -0.022421 0.006629 0.004798 2.70938 5.61923 8.39061 0.070666 0.018324 -0.071620 0.28934 6.25201 7.65414 -0.018913 0.063789 -0.083893 8.93950 5.20268 15.92853 0.001244 -0.044697 0.005850 5.44646 9.61874 2.44216 0.012279 -0.011011 0.015207 5.61774 0.77526 10.33697 0.067889 -0.057629 0.259423 7.97477 1.89250 6.00260 -0.025653 0.022762 0.043369 7.66190 1.96150 13.03040 0.000381 -0.006985 0.011154 6.34807 2.30089 2.53032 -0.009559 0.026476 0.007864 6.42912 3.15709 9.60395 0.086676 -0.053050 0.205424 8.57548 4.32833 6.63677 -0.011311 -0.087965 -0.031484 9.03051 4.16154 13.72114 0.013203 -0.001400 -0.003302 9.51132 3.20221 4.34874 0.051685 -0.032688 0.005293 9.23204 3.17467 11.40587 1.099919 -0.327989 -1.744754 6.98899 3.94268 4.55149 -0.044190 0.012718 0.016035 6.89341 4.24036 12.04735 0.011514 -0.002077 0.007562 7.40348 0.94330 8.42361 -0.098371 0.025650 0.087158 6.50679 0.95431 15.22708 0.008196 -0.007688 -0.003137 4.96210 1.80524 7.91040 0.078326 0.018114 0.097205 3.83254 1.48525 15.48801 -0.011932 0.008478 -0.003569 5.40975 4.75821 2.47045 -0.008022 -0.002671 -0.007067 5.73783 5.63544 10.25661 -0.196886 0.062159 -0.332450 8.05979 6.77225 5.88408 -0.032914 0.040635 0.008741 8.23521 6.99201 13.70007 0.015544 0.013088 -0.036028 6.38818 7.16377 2.51243 0.008917 0.018138 0.015062 6.32809 8.08806 9.62085 -0.014280 0.130391 -0.043077 8.67768 9.19784 6.59030 0.012372 -0.020171 0.023806 8.65287 9.53240 13.90440 0.002999 0.007949 -0.005475 9.60864 8.12604 4.27782 0.059926 -0.026514 0.024614 9.13650 8.06737 11.37972 -0.643914 0.475964 1.581545 7.09137 8.85605 4.48321 -0.050559 0.037017 0.004181 6.76917 8.82151 12.15938 -0.007001 -0.005623 -0.006208 7.57319 6.05444 8.42243 -0.025848 -0.005101 0.000546 6.52122 5.64327 15.10706 -0.022248 -0.007209 -0.044994 5.07830 6.63346 7.82361 0.013051 0.023014 -0.041610 4.07666 5.71710 15.91482 -0.113520 0.037968 -0.080706 5.57977 3.37158 16.12507 0.004592 0.052394 -0.030005 5.24850 2.52736 13.56528 -0.030192 -0.004975 -0.034451 8.05593 7.55279 16.35050 -0.019023 -0.011917 0.001592 1.18554 3.57349 15.79370 0.009214 0.009491 0.001310 1.72706 6.27529 14.82120 0.032978 -0.046348 0.034976 5.93246 5.39696 17.76948 -0.081146 0.045059 -0.074751 3.55078 6.75619 18.73293 -0.396841 0.204805 -0.186140 1.01464 1.08523 2.51103 0.002841 -0.016205 -0.013755 1.95568 2.89529 1.69761 0.007117 -0.015287 -0.005620 0.94436 5.95778 2.56480 0.010553 0.012287 -0.012234 2.05618 7.67303 1.65822 -0.000161 -0.016251 0.000629 5.78160 0.81113 2.52924 0.002037 -0.015270 -0.027923 6.72430 2.56641 1.67514 0.000070 -0.011967 0.003602 5.78424 5.68039 2.53562 0.012780 0.019844 -0.011077 6.77779 7.41649 1.65929 0.003758 -0.018462 0.004415 6.00290 2.17500 13.04117 0.006196 -0.008636 -0.020782 0.78917 0.11032 14.51759 0.001821 0.001473 0.000078 7.47339 8.32573 16.26783 -0.002815 -0.015307 -0.006721 1.47165 2.63935 15.85051 0.006568 -0.005066 0.002026 1.29795 5.93301 15.62685 0.054921 0.021712 0.010375 6.85881 5.26382 18.03247 -0.059967 0.024734 0.016768 4.40177 6.29231 18.76781 0.306376 -0.129725 0.050609 3.36678 6.76598 17.77104 -0.000810 0.018222 0.268730 ----------------------------------------------------------------------------------- total drift: 0.100896 0.027685 0.008209 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -847.2247782093 eV energy without entropy= -847.2363740542 energy(sigma->0) = -847.22864349 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.924 0.471 1.999 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 1.032 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 0.469 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 0.901 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 3.006 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 2.988 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 2.996 0.006 4.240 75 1.232 3.005 0.005 4.242 76 1.241 2.955 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 4.216 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 2.959 0.011 4.215 99 1.244 2.959 0.011 4.214 100 1.240 2.964 0.010 4.214 101 1.250 2.935 0.015 4.200 102 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 0.152 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 0.155 0.006 0.000 0.161 -------------------------------------------------- tot 108.13 239.32 16.12 363.57 total amount of memory used by VASP MPI-rank0 426154. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12088. 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): 1068.919 User time (sec): 878.025 System time (sec): 190.894 Elapsed time (sec): 1071.029 Maximum memory used (kb): 943284. Average memory used (kb): N/A Minor page faults: 306481 Major page faults: 0 Voluntary context switches: 22842