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 2025.07.02 03:14:12 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 1.65 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 0.841 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 0.819 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 0.844 0.856 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 94 1.64 100 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 0.296 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 0.408 0.513- 5 1.60 7 1.64 44 0.268 0.070 0.356- 1 1.63 2 1.63 45 0.151 0.069 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 0.377 0.946 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 0.858 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 0.533 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 0.202 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 0.928 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 0.097 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 0.847 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 0.889 0.979 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 0.578 0.644- 24 1.63 31 1.63 93 0.521 0.681 0.334- 22 1.62 9 1.62 94 0.419 0.587 0.679- 31 1.64 10 1.65 95 0.574 0.346 0.688- 30 1.62 31 1.64 96 0.538 0.258 0.578- 110 0.98 30 1.65 97 0.826 0.774 0.698- 112 0.97 24 1.64 98 0.122 0.366 0.674- 113 0.98 29 1.62 99 0.178 0.644 0.633- 114 0.97 10 1.63 100 0.607 0.557 0.757- 115 0.97 31 1.64 101 0.365 0.693 0.800- 117 0.97 116 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 0.556- 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 0.676- 98 0.98 114 0.137 0.609 0.668- 99 0.97 115 0.701 0.542 0.770- 100 0.97 116 0.454 0.647 0.802- 101 0.98 117 0.347 0.693 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 0.301528180 0.087904160 0.608145520 0.101505090 0.394800890 0.149396730 0.094500930 0.379254990 0.462287630 0.352544350 0.368142890 0.228349920 0.345911470 0.343896750 0.535861100 0.129931190 0.628481880 0.381694370 0.380687870 0.621551870 0.306382490 0.332173850 0.588510320 0.618105510 0.114591750 0.893315570 0.146303740 0.089363040 0.873287100 0.463284370 0.360695780 0.869046620 0.228215260 0.347723490 0.837665130 0.539330660 0.625871170 0.170492830 0.386450170 0.870542010 0.096205750 0.307921610 0.815227080 0.121452820 0.616640960 0.597741670 0.366303200 0.148258790 0.601094730 0.421982620 0.460705990 0.847977380 0.344851180 0.229207620 0.840538560 0.353444010 0.535906880 0.633249870 0.676118660 0.384866170 0.876939460 0.601922530 0.304795670 0.818935580 0.653905160 0.649119940 0.605048260 0.866828810 0.147321180 0.591114920 0.922174830 0.462946460 0.858074970 0.847602800 0.226156010 0.843647420 0.855671590 0.544327840 0.966041860 0.385718140 0.651229700 0.543927750 0.215019070 0.646768180 0.567306600 0.514397750 0.691843800 0.072547710 0.014514230 0.103073870 0.082462280 0.028032950 0.438210170 0.302433900 0.240054190 0.268136210 0.296127340 0.185649720 0.551286450 0.155377600 0.267973470 0.107323060 0.157147340 0.275867080 0.414711210 0.419133920 0.488873600 0.267613630 0.360813420 0.434968340 0.594277720 0.466145670 0.308220310 0.183813540 0.449404890 0.374230920 0.480382830 0.223678930 0.434804240 0.194128540 0.200299250 0.407683610 0.512915140 0.268303470 0.069554680 0.356021960 0.151184020 0.068594640 0.637444890 0.014977020 0.143995640 0.335854020 0.896868570 0.229639270 0.658762970 0.051752090 0.519632810 0.109437080 0.071863500 0.526388760 0.430994670 0.309286780 0.741453380 0.267959750 0.384042880 0.688789210 0.566323270 0.166765770 0.761914780 0.106381600 0.145008760 0.777587070 0.411852740 0.422718310 0.991544910 0.268027310 0.377199900 0.945620030 0.590784540 0.477563390 0.808700190 0.185321140 0.440804600 0.869538620 0.483365540 0.234484590 0.934279950 0.191899200 0.188602410 0.858391910 0.519259840 0.278047300 0.576667420 0.358149440 0.029693650 0.641605210 0.326713360 0.917469280 0.533362620 0.680001510 0.558936860 0.987112910 0.104242560 0.576514180 0.079560130 0.441229100 0.818402230 0.194216080 0.256218100 0.786469040 0.201773730 0.556271940 0.651463830 0.236125840 0.108005680 0.659781030 0.323992910 0.409940360 0.880049050 0.444190060 0.283287380 0.927567390 0.427235090 0.585610010 0.976088160 0.328623690 0.185624160 0.947427580 0.325797120 0.486854530 0.717237120 0.404613360 0.194278260 0.707492660 0.435262520 0.514247890 0.759774050 0.096805540 0.359557990 0.667968280 0.097326820 0.649719110 0.509230030 0.185260820 0.337651730 0.393131870 0.152974690 0.660871600 0.555169270 0.488305960 0.105449850 0.588838090 0.578330570 0.437799000 0.827126940 0.694994720 0.251159150 0.846536570 0.717884240 0.584603080 0.655579720 0.735173520 0.107241830 0.649412750 0.830028500 0.410661540 0.890537430 0.943917800 0.281303810 0.888580210 0.978657530 0.593335030 0.986075910 0.833925820 0.182596780 0.937623570 0.827905250 0.485738310 0.727744020 0.908842650 0.191363940 0.694683390 0.905225320 0.519021990 0.777189760 0.621330640 0.359507640 0.670229490 0.578004750 0.643585450 0.521155360 0.680751250 0.333947090 0.419063600 0.586547200 0.678775080 0.574004340 0.346046950 0.687534510 0.537878730 0.257681020 0.578444930 0.825897960 0.773901850 0.697930390 0.122209970 0.366482210 0.673988850 0.178430580 0.643973050 0.633346050 0.607412560 0.557081230 0.757320480 0.365348180 0.692936360 0.800393390 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 0.616143160 0.222904070 0.556161790 0.080683680 0.011494730 0.619598240 0.766903340 0.853763290 0.694249080 0.151365210 0.270540460 0.676459440 0.136770780 0.609114770 0.668258650 0.701185230 0.542010560 0.769808780 0.454423700 0.646602820 0.801954700 0.346949670 0.693089000 0.759489490 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 0.30152818 0.08790416 0.60814552 0.10150509 0.39480089 0.14939673 0.09450093 0.37925499 0.46228763 0.35254435 0.36814289 0.22834992 0.34591147 0.34389675 0.53586110 0.12993119 0.62848188 0.38169437 0.38068787 0.62155187 0.30638249 0.33217385 0.58851032 0.61810551 0.11459175 0.89331557 0.14630374 0.08936304 0.87328710 0.46328437 0.36069578 0.86904662 0.22821526 0.34772349 0.83766513 0.53933066 0.62587117 0.17049283 0.38645017 0.87054201 0.09620575 0.30792161 0.81522708 0.12145282 0.61664096 0.59774167 0.36630320 0.14825879 0.60109473 0.42198262 0.46070599 0.84797738 0.34485118 0.22920762 0.84053856 0.35344401 0.53590688 0.63324987 0.67611866 0.38486617 0.87693946 0.60192253 0.30479567 0.81893558 0.65390516 0.64911994 0.60504826 0.86682881 0.14732118 0.59111492 0.92217483 0.46294646 0.85807497 0.84760280 0.22615601 0.84364742 0.85567159 0.54432784 0.96604186 0.38571814 0.65122970 0.54392775 0.21501907 0.64676818 0.56730660 0.51439775 0.69184380 0.07254771 0.01451423 0.10307387 0.08246228 0.02803295 0.43821017 0.30243390 0.24005419 0.26813621 0.29612734 0.18564972 0.55128645 0.15537760 0.26797347 0.10732306 0.15714734 0.27586708 0.41471121 0.41913392 0.48887360 0.26761363 0.36081342 0.43496834 0.59427772 0.46614567 0.30822031 0.18381354 0.44940489 0.37423092 0.48038283 0.22367893 0.43480424 0.19412854 0.20029925 0.40768361 0.51291514 0.26830347 0.06955468 0.35602196 0.15118402 0.06859464 0.63744489 0.01497702 0.14399564 0.33585402 0.89686857 0.22963927 0.65876297 0.05175209 0.51963281 0.10943708 0.07186350 0.52638876 0.43099467 0.30928678 0.74145338 0.26795975 0.38404288 0.68878921 0.56632327 0.16676577 0.76191478 0.10638160 0.14500876 0.77758707 0.41185274 0.42271831 0.99154491 0.26802731 0.37719990 0.94562003 0.59078454 0.47756339 0.80870019 0.18532114 0.44080460 0.86953862 0.48336554 0.23448459 0.93427995 0.19189920 0.18860241 0.85839191 0.51925984 0.27804730 0.57666742 0.35814944 0.02969365 0.64160521 0.32671336 0.91746928 0.53336262 0.68000151 0.55893686 0.98711291 0.10424256 0.57651418 0.07956013 0.44122910 0.81840223 0.19421608 0.25621810 0.78646904 0.20177373 0.55627194 0.65146383 0.23612584 0.10800568 0.65978103 0.32399291 0.40994036 0.88004905 0.44419006 0.28328738 0.92756739 0.42723509 0.58561001 0.97608816 0.32862369 0.18562416 0.94742758 0.32579712 0.48685453 0.71723712 0.40461336 0.19427826 0.70749266 0.43526252 0.51424789 0.75977405 0.09680554 0.35955799 0.66796828 0.09732682 0.64971911 0.50923003 0.18526082 0.33765173 0.39313187 0.15297469 0.66087160 0.55516927 0.48830596 0.10544985 0.58883809 0.57833057 0.43779900 0.82712694 0.69499472 0.25115915 0.84653657 0.71788424 0.58460308 0.65557972 0.73517352 0.10724183 0.64941275 0.83002850 0.41066154 0.89053743 0.94391780 0.28130381 0.88858021 0.97865753 0.59333503 0.98607591 0.83392582 0.18259678 0.93762357 0.82790525 0.48573831 0.72774402 0.90884265 0.19136394 0.69468339 0.90522532 0.51902199 0.77718976 0.62133064 0.35950764 0.67022949 0.57800475 0.64358545 0.52115536 0.68075125 0.33394709 0.41906360 0.58654720 0.67877508 0.57400434 0.34604695 0.68753451 0.53787873 0.25768102 0.57844493 0.82589796 0.77390185 0.69793039 0.12220997 0.36648221 0.67398885 0.17843058 0.64397305 0.63334605 0.60741256 0.55708123 0.75732048 0.36534818 0.69293636 0.80039339 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 0.61614316 0.22290407 0.55616179 0.08068368 0.01149473 0.61959824 0.76690334 0.85376329 0.69424908 0.15136521 0.27054046 0.67645944 0.13677078 0.60911477 0.66825865 0.70118523 0.54201056 0.76980878 0.45442370 0.64660282 0.80195470 0.34694967 0.69308900 0.75948949 position of ions in cartesian coordinates (Angst): 1.25824390 1.24101145 9.03690520 3.65212271 1.18155697 7.18929855 2.93818707 0.85656626 14.24743864 0.98909808 3.84706621 3.50001878 0.92084730 3.69558198 10.83032666 3.43530496 3.58730213 5.34970885 3.37067206 3.35103998 12.55398238 1.26609109 6.12412855 8.94221356 3.70954443 6.05660032 7.17783093 3.23680829 5.73463288 14.48077809 1.11661868 8.70475278 3.42755720 0.87078206 8.50958895 10.85367797 3.51473510 8.46826836 5.34655408 3.38832896 8.16247708 12.63526612 6.09868896 1.66133669 9.05363092 8.48283992 0.93745961 7.21388894 7.94383354 1.18347514 14.44646709 5.82458611 3.56937560 3.47335949 5.85725940 4.11193368 10.79327251 8.26296294 3.36034025 5.36980277 8.19047670 3.44407154 12.55505489 6.17058937 6.58831658 9.01652147 8.54517872 5.86532575 7.14065542 7.97997035 6.37186113 15.20737424 5.89578386 8.44665731 3.45139346 5.76001294 8.98596664 10.84576152 8.36135709 8.25931292 5.29831063 8.22077043 8.33793779 12.75233845 9.41342102 3.75856099 15.25680102 5.30020605 2.09521462 15.15227796 5.52801705 5.01245628 16.20829516 0.70692810 0.14143130 2.41478164 0.80353884 0.27316204 10.26624764 2.94701270 2.33916484 6.28180932 2.88555956 1.80903028 12.91536254 1.51404906 2.61121924 2.51433031 1.53129397 2.68813710 9.71572152 4.08417504 4.76374080 6.26956649 3.51588142 4.23847069 13.92254826 4.54227258 3.00339733 4.30632479 4.37914506 3.64662584 11.25425522 2.17959907 4.23687165 4.54798131 1.95177999 3.97259955 12.01641177 2.61443487 0.67776306 8.34076855 1.47318547 0.66840812 14.93385490 0.14594088 1.40313959 7.86828051 8.73937434 2.23767853 15.43328806 0.50428893 5.06346838 2.56385689 0.70026094 5.12930052 10.09720521 3.01378936 7.22495900 6.27767528 3.74223672 6.71178247 13.26764035 1.62501903 7.42434143 2.49227408 1.41301176 7.57705724 9.64875420 4.11910248 9.66193090 6.27925805 3.67555653 9.21442417 13.84071115 4.65353049 7.88023344 4.34164437 4.29534108 8.47306257 11.32413319 2.28489288 9.10392280 4.49575305 1.83780224 8.36444546 12.16505337 2.70938187 5.61923187 8.39061047 0.28934443 6.25200648 7.65413605 8.94011425 5.19725605 15.93085778 5.44645962 9.61874407 2.44216134 5.61773865 0.77525937 10.33697416 7.97477322 1.89250363 6.00259566 7.66360600 1.96614779 13.03216100 6.34807203 2.30088575 2.53032251 6.42911749 3.15709059 9.60395157 8.57547956 4.32833009 6.63676609 9.03851347 4.16311543 13.71948392 9.51131538 3.20221439 4.34874342 9.23203752 3.17467139 11.40587214 6.98898801 3.94268206 4.55148891 6.89403488 4.24133728 12.04763501 7.40348147 0.94330416 8.42360953 6.50889667 0.94838368 15.22141140 4.96210037 1.80524071 7.91039668 3.83080274 1.49063433 15.48268837 5.40974702 4.75820953 2.47044534 5.73782678 5.63543814 10.25661488 8.05978958 6.77225095 5.88407620 8.24892323 6.99529376 13.69589389 6.38817858 7.16376603 2.51242728 6.32808565 8.08806331 9.62084715 8.67768169 9.19783710 6.59029564 8.65860991 9.53635214 13.90046322 9.60863921 8.12604005 4.27781893 9.13650411 8.06737369 11.37972169 7.09137061 8.85605361 4.48321315 6.76921725 8.82080519 12.15948109 7.57318572 6.05444458 8.42242995 6.53093062 5.63226325 15.07771398 5.07830460 6.63345802 7.82360556 4.08348982 5.71550361 15.90212537 5.59328197 3.37199222 16.10733849 5.24126247 2.51092632 13.55162272 8.04781401 7.54114727 16.35088984 1.19085305 3.57111993 15.78999510 1.73868467 6.27507947 14.83782859 5.91882236 5.42837777 17.74226186 3.56006958 6.75219363 18.75136022 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 6.00389612 2.17204859 13.02958044 0.78620760 0.11200833 14.51574930 7.47295155 8.31934270 16.26464529 1.47495104 2.63623282 15.84787529 1.33273825 5.93540924 15.65574981 6.83257326 5.28152434 18.03483376 4.42804995 6.30070479 18.78793809 3.38078861 6.75368100 17.79307674 -------------------------------------------------------------------------------------------------------- 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 426143. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12077. 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 1348 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) : 0.4232656E+04 (-0.2386425E+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 = 46046.28684964 -Hartree energ DENC = -76150.67695305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.87460156 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00598349 eigenvalues EBANDS = -1935.88255009 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4232.65588097 eV energy without entropy = 4232.66186446 energy(sigma->0) = 4232.65787547 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4663242E+04 (-0.4560487E+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 = 46046.28684964 -Hartree energ DENC = -76150.67695305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.87460156 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02557675 eigenvalues EBANDS = -6599.15584540 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.58585409 eV energy without entropy = -430.61143084 energy(sigma->0) = -430.59437968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5129292E+03 (-0.5107045E+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 = 46046.28684964 -Hartree energ DENC = -76150.67695305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.87460156 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01209696 eigenvalues EBANDS = -7112.07159843 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.51508691 eV energy without entropy = -943.52718388 energy(sigma->0) = -943.51911923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1220000E+02 (-0.1215502E+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 = 46046.28684964 -Hartree energ DENC = -76150.67695305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.87460156 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01203516 eigenvalues EBANDS = -7124.27153607 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.71508636 eV energy without entropy = -955.72712152 energy(sigma->0) = -955.71909808 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.4004852E+00 (-0.3999430E+00) number of electron 559.9999830 magnetization augmentation part 51.8845517 magnetization Broyden mixing: rms(total) = 0.81263E+01 rms(broyden)= 0.81207E+01 rms(prec ) = 0.84378E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46046.28684964 -Hartree energ DENC = -76150.67695305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.87460156 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01201876 eigenvalues EBANDS = -7124.67200485 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -956.11557154 eV energy without entropy = -956.12759030 energy(sigma->0) = -956.11957779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1080513E+03 (-0.4708127E+02) number of electron 559.9999852 magnetization augmentation part 42.2430796 magnetization Broyden mixing: rms(total) = 0.37642E+01 rms(broyden)= 0.37619E+01 rms(prec ) = 0.37969E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1349 1.1349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46046.28684964 -Hartree energ DENC = -77455.91864486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.84492769 PAW double counting = 45924.90064725 -45528.26711377 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -5771.63968084 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -848.06424809 eV energy without entropy = -848.07584390 energy(sigma->0) = -848.06811336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4675170E+00 (-0.1441042E+01) number of electron 559.9999852 magnetization augmentation part 41.5622486 magnetization Broyden mixing: rms(total) = 0.14622E+01 rms(broyden)= 0.14620E+01 rms(prec ) = 0.14902E+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 = 46046.28684964 -Hartree energ DENC = -77664.57930905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.01637642 PAW double counting = 65604.16660543 -65207.20431286 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5574.01170752 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.59673109 eV energy without entropy = -847.60832694 energy(sigma->0) = -847.60059637 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.3389116E+00 (-0.9599266E-01) number of electron 559.9999853 magnetization augmentation part 41.7769823 magnetization Broyden mixing: rms(total) = 0.59256E+00 rms(broyden)= 0.59255E+00 rms(prec ) = 0.60987E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5582 1.0866 1.0866 2.5014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46046.28684964 -Hartree energ DENC = -77761.85450641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.99242704 PAW double counting = 75666.92626128 -75270.01636562 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5480.32125231 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.25781954 eV energy without entropy = -847.26941539 energy(sigma->0) = -847.26168482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4736902E-01 (-0.4112432E-01) number of electron 559.9999853 magnetization augmentation part 41.7016893 magnetization Broyden mixing: rms(total) = 0.85590E-01 rms(broyden)= 0.85546E-01 rms(prec ) = 0.96229E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5010 2.5219 1.0374 1.0374 1.4072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46046.28684964 -Hartree energ DENC = -77886.32136645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.91144986 PAW double counting = 83514.84846896 -83118.51433458 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5361.15028479 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21045052 eV energy without entropy = -847.22204637 energy(sigma->0) = -847.21431580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.6355647E-02 (-0.7042027E-02) number of electron 559.9999853 magnetization augmentation part 41.6588572 magnetization Broyden mixing: rms(total) = 0.58908E-01 rms(broyden)= 0.58879E-01 rms(prec ) = 0.67234E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3860 2.5550 1.6661 1.0269 1.0269 0.6553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46046.28684964 -Hartree energ DENC = -77909.56297955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.46281409 PAW double counting = 83076.67110025 -82680.29990194 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5338.50345549 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21680617 eV energy without entropy = -847.22840201 energy(sigma->0) = -847.22067145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.1879542E-03 (-0.6449828E-03) number of electron 559.9999853 magnetization augmentation part 41.6722130 magnetization Broyden mixing: rms(total) = 0.33163E-01 rms(broyden)= 0.33160E-01 rms(prec ) = 0.42140E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4780 2.4997 2.2694 1.0306 1.0306 1.0189 1.0189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46046.28684964 -Hartree energ DENC = -77920.39061098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.56686650 PAW double counting = 82863.53513782 -82467.08206906 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5327.86155897 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21661821 eV energy without entropy = -847.22821406 energy(sigma->0) = -847.22048350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.1463321E-02 (-0.7091191E-03) number of electron 559.9999853 magnetization augmentation part 41.6728211 magnetization Broyden mixing: rms(total) = 0.11718E-01 rms(broyden)= 0.11706E-01 rms(prec ) = 0.20833E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5061 2.9621 2.5208 1.1485 1.1485 0.9034 0.9296 0.9296 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46046.28684964 -Hartree energ DENC = -77937.59051214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.70769672 PAW double counting = 82540.89457474 -82144.37383745 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5310.87161988 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21808153 eV energy without entropy = -847.22967738 energy(sigma->0) = -847.22194682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.3405980E-02 (-0.4389480E-03) number of electron 559.9999853 magnetization augmentation part 41.6779713 magnetization Broyden mixing: rms(total) = 0.13500E-01 rms(broyden)= 0.13494E-01 rms(prec ) = 0.17637E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5038 3.1349 2.5406 1.1457 1.1457 1.1476 1.1476 0.8841 0.8841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46046.28684964 -Hartree energ DENC = -77950.19979080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.77811271 PAW double counting = 82447.20570945 -82050.63728229 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5298.38385306 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22148751 eV energy without entropy = -847.23308336 energy(sigma->0) = -847.22535280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.4030172E-02 (-0.2801419E-03) number of electron 559.9999853 magnetization augmentation part 41.6771233 magnetization Broyden mixing: rms(total) = 0.93966E-02 rms(broyden)= 0.93883E-02 rms(prec ) = 0.12288E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6037 3.5113 2.4355 2.2429 1.1371 1.1371 0.8983 1.0312 1.0201 1.0201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46046.28684964 -Hartree energ DENC = -77957.46896082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80456011 PAW double counting = 82496.71152389 -82100.14348399 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5291.14477337 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22551769 eV energy without entropy = -847.23711353 energy(sigma->0) = -847.22938297 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.4969931E-02 (-0.1239810E-03) number of electron 559.9999853 magnetization augmentation part 41.6751680 magnetization Broyden mixing: rms(total) = 0.36427E-02 rms(broyden)= 0.36365E-02 rms(prec ) = 0.54081E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7177 4.8569 2.7786 2.4861 1.0793 1.0793 1.0870 1.0870 0.9219 0.9219 0.8792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46046.28684964 -Hartree energ DENC = -77966.16369914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83827216 PAW double counting = 82596.96528055 -82200.40501577 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5282.48094189 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23048762 eV energy without entropy = -847.24208347 energy(sigma->0) = -847.23435290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.2209194E-02 (-0.4050609E-04) number of electron 559.9999853 magnetization augmentation part 41.6738368 magnetization Broyden mixing: rms(total) = 0.37006E-02 rms(broyden)= 0.36992E-02 rms(prec ) = 0.43592E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7144 5.3522 2.8261 2.4710 1.0200 1.0200 1.0216 1.0216 1.1973 1.1148 0.9631 0.8507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46046.28684964 -Hartree energ DENC = -77970.23984910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84298866 PAW double counting = 82611.37575199 -82214.81969791 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5278.40750693 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23269681 eV energy without entropy = -847.24429266 energy(sigma->0) = -847.23656209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1042353E-02 (-0.1941575E-04) number of electron 559.9999853 magnetization augmentation part 41.6740139 magnetization Broyden mixing: rms(total) = 0.25124E-02 rms(broyden)= 0.25108E-02 rms(prec ) = 0.29838E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7277 5.6595 2.8256 2.4574 1.3422 1.3422 1.2611 1.0551 1.0551 0.8761 0.8761 0.9911 0.9911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46046.28684964 -Hartree energ DENC = -77971.29403601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83805960 PAW double counting = 82595.65245737 -82199.09693626 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5277.34890034 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23373916 eV energy without entropy = -847.24533501 energy(sigma->0) = -847.23760445 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2346 total energy-change (2. order) :-0.7333077E-03 (-0.2761938E-05) number of electron 559.9999853 magnetization augmentation part 41.6742715 magnetization Broyden mixing: rms(total) = 0.13436E-02 rms(broyden)= 0.13434E-02 rms(prec ) = 0.17176E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8735 6.9125 3.2449 2.5410 2.4758 0.9661 0.9661 1.1739 1.1739 1.0451 1.0451 0.8657 0.9730 0.9730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46046.28684964 -Hartree energ DENC = -77971.96513145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83472752 PAW double counting = 82584.94369723 -82188.38888825 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5276.67449400 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23447247 eV energy without entropy = -847.24606832 energy(sigma->0) = -847.23833775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2697 total energy-change (2. order) :-0.5638818E-03 (-0.4127534E-05) number of electron 559.9999853 magnetization augmentation part 41.6746151 magnetization Broyden mixing: rms(total) = 0.73181E-03 rms(broyden)= 0.73110E-03 rms(prec ) = 0.87687E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8607 7.0961 3.4149 2.6116 2.4816 1.2487 1.2487 0.9865 0.9865 1.0296 1.0296 0.8720 0.8720 1.0864 1.0864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46046.28684964 -Hartree energ DENC = -77972.67836793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83201068 PAW double counting = 82577.87468148 -82181.32065017 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5275.95832689 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23503635 eV energy without entropy = -847.24663220 energy(sigma->0) = -847.23890164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.9453131E-04 (-0.3233180E-05) number of electron 559.9999853 magnetization augmentation part 41.6743304 magnetization Broyden mixing: rms(total) = 0.68508E-03 rms(broyden)= 0.68392E-03 rms(prec ) = 0.76096E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8191 7.3497 3.5405 2.7981 2.4783 1.2573 1.2573 0.9825 0.9825 1.1233 1.1233 0.9116 0.9116 0.9530 0.8089 0.8089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46046.28684964 -Hartree energ DENC = -77972.81171177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83493336 PAW double counting = 82579.53777230 -82182.98353586 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5275.82820539 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23513088 eV energy without entropy = -847.24672673 energy(sigma->0) = -847.23899617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.3315843E-04 (-0.3381225E-06) number of electron 559.9999853 magnetization augmentation part 41.6744847 magnetization Broyden mixing: rms(total) = 0.58939E-03 rms(broyden)= 0.58935E-03 rms(prec ) = 0.63836E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8218 7.4031 3.7393 2.8120 2.4511 1.6110 1.2609 1.2609 1.0537 1.0537 0.8608 0.9017 0.9017 0.9773 0.9773 0.9420 0.9420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46046.28684964 -Hartree energ DENC = -77972.85941980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83456014 PAW double counting = 82578.85846942 -82182.30318037 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5275.78120990 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23516404 eV energy without entropy = -847.24675989 energy(sigma->0) = -847.23902933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.2021666E-04 (-0.2064663E-06) number of electron 559.9999853 magnetization augmentation part 41.6745159 magnetization Broyden mixing: rms(total) = 0.27267E-03 rms(broyden)= 0.27256E-03 rms(prec ) = 0.30861E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9043 7.8376 4.6858 2.9306 2.4977 2.2124 1.2464 1.2464 0.9892 0.9892 0.9673 0.9673 1.0131 1.0131 1.0431 1.0036 0.8653 0.8653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46046.28684964 -Hartree energ DENC = -77972.90144637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83517611 PAW double counting = 82581.04027537 -82184.48446239 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5275.74034345 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23518426 eV energy without entropy = -847.24678011 energy(sigma->0) = -847.23904954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.8728726E-05 (-0.1613322E-06) number of electron 559.9999853 magnetization augmentation part 41.6745159 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46046.28684964 -Hartree energ DENC = -77972.96500166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83580629 PAW double counting = 82581.55390652 -82184.99781839 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5275.67770223 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23519299 eV energy without entropy = -847.24678884 energy(sigma->0) = -847.23905827 -------------------------------------------------------------------------------------------------------- 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 -90.3127 2 -90.2995 3 -90.2482 4 -89.9483 5 -90.0514 6 -90.2171 7 -90.4081 8 -90.1665 9 -90.2360 10 -90.1888 11 -89.9190 12 -90.4411 13 -90.2037 14 -90.3678 15 -90.4606 16 -90.2808 17 -91.1922 18 -89.9652 19 -90.4046 20 -90.1887 21 -90.4758 22 -90.2407 23 -90.1666 24 -90.6469 25 -89.9424 26 -90.5920 27 -90.1818 28 -91.1851 29 -90.7684 30 -90.7197 31 -90.4822 32 -75.4336 33 -76.3316 34 -76.1492 35 -75.9967 36 -76.4491 37 -76.1220 38 -76.1390 39 -75.9582 40 -76.0575 41 -76.2345 42 -76.0648 43 -75.6933 44 -76.1971 45 -76.3088 46 -76.1984 47 -76.7537 48 -75.4632 49 -75.9533 50 -76.0976 51 -76.2146 52 -76.4130 53 -76.1880 54 -76.1570 55 -76.2227 56 -76.0440 57 -76.3534 58 -76.0437 59 -76.3629 60 -76.1107 61 -76.0623 62 -76.4813 63 -75.4662 64 -76.5224 65 -76.1316 66 -76.9438 67 -76.5055 68 -76.4343 69 -76.1126 70 -76.6012 71 -76.0674 72 -76.3683 73 -76.0527 74 -76.5555 75 -76.2749 76 -76.7985 77 -76.2917 78 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----------------------------------------------------------------------------------- 1.25824 1.24101 9.03691 0.022604 0.095155 0.058345 3.65212 1.18156 7.18930 -0.084683 -0.053477 -0.085365 2.93819 0.85657 14.24744 -0.012543 0.012449 -0.010901 0.98910 3.84707 3.50002 -0.006260 -0.017490 -0.034955 0.92085 3.69558 10.83033 -0.058132 0.547780 -0.599346 3.43530 3.58730 5.34971 -0.010349 0.014130 -0.085484 3.37067 3.35104 12.55398 0.002736 -0.012609 -0.019666 1.26609 6.12413 8.94221 -0.114564 -0.223881 0.244803 3.70954 6.05660 7.17783 -0.034423 0.002233 0.038608 3.23681 5.73463 14.48078 -0.001464 -0.005828 0.037021 1.11662 8.70475 3.42756 0.001525 -0.009686 -0.042973 0.87078 8.50959 10.85368 0.406451 -0.285618 -0.043861 3.51474 8.46827 5.34655 -0.020568 -0.033203 -0.094511 3.38833 8.16248 12.63527 0.011077 0.017617 -0.016127 6.09869 1.66134 9.05363 0.036583 -0.039579 -0.234182 8.48284 0.93746 7.21389 0.066819 -0.037759 -0.120049 7.94383 1.18348 14.44647 0.011296 -0.000733 -0.010127 5.82459 3.56938 3.47336 0.044186 -0.007505 -0.015060 5.85726 4.11193 10.79327 -0.256913 0.866385 -0.179241 8.26296 3.36034 5.36980 0.009905 0.069200 -0.089738 8.19048 3.44407 12.55505 0.009268 -0.002468 0.004955 6.17059 6.58832 9.01652 -0.059997 -0.084801 0.102797 8.54518 5.86533 7.14066 0.077946 0.016285 0.015195 7.97997 6.37186 15.20737 -0.012551 0.007369 0.003373 5.89578 8.44666 3.45139 0.049594 -0.008932 0.001497 5.76001 8.98597 10.84576 0.407648 -0.657822 0.582913 8.36136 8.25931 5.29831 0.011529 0.002016 -0.109207 8.22077 8.33794 12.75234 -0.001170 0.001831 -0.002794 9.41342 3.75856 15.25680 0.002221 -0.004717 0.005203 5.30021 2.09521 15.15228 -0.012887 0.014684 0.018237 5.52802 5.01246 16.20830 -0.110492 0.018883 -0.065094 0.70693 0.14143 2.41478 -0.016684 -0.014919 0.022402 0.80354 0.27316 10.26625 -0.093981 -0.028652 0.010173 2.94701 2.33916 6.28181 0.005753 0.006276 0.037626 2.88556 1.80903 12.91536 -0.011461 -0.021200 0.017054 1.51405 2.61122 2.51433 0.000962 0.037526 0.011616 1.53129 2.68814 9.71572 -0.027437 -0.181837 -0.066815 4.08418 4.76374 6.26957 0.021759 -0.069487 -0.006813 3.51588 4.23847 13.92255 0.025363 -0.002613 0.016662 4.54227 3.00340 4.30632 0.033009 -0.020784 0.011832 4.37915 3.64663 11.25426 -0.456030 -0.663065 1.088576 2.17960 4.23687 4.54798 -0.037355 0.019541 0.020926 1.95178 3.97260 12.01641 -0.013652 0.009253 -0.016838 2.61443 0.67776 8.34077 0.024766 -0.005703 -0.010447 1.47319 0.66841 14.93385 0.004059 -0.004999 0.007137 0.14594 1.40314 7.86828 -0.033494 0.024172 -0.016261 8.73937 2.23768 15.43329 0.011201 -0.005789 -0.006517 0.50429 5.06347 2.56386 -0.008527 -0.017666 0.023776 0.70026 5.12930 10.09721 -0.307615 0.184983 -0.512734 3.01379 7.22496 6.27768 -0.011849 0.051685 -0.008638 3.74224 6.71178 13.26764 -0.018401 -0.010920 -0.037632 1.62502 7.42434 2.49227 0.003641 0.006929 0.024462 1.41301 7.57706 9.64875 -0.048344 0.134966 -0.004943 4.11910 9.66193 6.27926 0.021349 -0.022363 0.027152 3.67556 9.21442 13.84071 0.007910 -0.003727 0.002632 4.65353 7.88023 4.34164 0.016071 0.004674 0.032086 4.29534 8.47306 11.32413 0.153763 -0.056890 0.006970 2.28489 9.10392 4.49575 -0.011395 0.025998 0.035222 1.83780 8.36445 12.16505 -0.017814 0.035839 -0.005734 2.70938 5.61923 8.39061 0.073580 0.018150 -0.074544 0.28934 6.25201 7.65414 -0.020566 0.063905 -0.087602 8.94011 5.19726 15.93086 -0.019969 -0.000649 -0.004941 5.44646 9.61874 2.44216 0.012791 -0.010734 0.014326 5.61774 0.77526 10.33697 0.069523 -0.056531 0.260064 7.97477 1.89250 6.00260 -0.025254 0.022888 0.042804 7.66361 1.96615 13.03216 -0.007017 -0.003747 0.005979 6.34807 2.30089 2.53032 -0.009006 0.026240 0.006947 6.42912 3.15709 9.60395 0.088089 -0.052880 0.207859 8.57548 4.32833 6.63677 -0.011338 -0.089217 -0.033021 9.03851 4.16312 13.71948 -0.004768 -0.000534 -0.004160 9.51132 3.20221 4.34874 0.052527 -0.032683 0.004302 9.23204 3.17467 11.40587 1.109837 -0.328657 -1.763245 6.98899 3.94268 4.55149 -0.044446 0.012667 0.014735 6.89403 4.24134 12.04764 -0.001896 0.002556 0.001397 7.40348 0.94330 8.42361 -0.097918 0.025662 0.086902 6.50890 0.94838 15.22141 -0.019593 0.015815 0.003893 4.96210 1.80524 7.91040 0.078748 0.018003 0.097227 3.83080 1.49063 15.48269 0.015966 0.006944 -0.008939 5.40975 4.75821 2.47045 -0.007500 -0.002391 -0.008212 5.73783 5.63544 10.25661 -0.196533 0.060825 -0.332978 8.05979 6.77225 5.88408 -0.032877 0.041504 0.007212 8.24892 6.99529 13.69589 0.001174 -0.016057 0.023845 6.38818 7.16377 2.51243 0.009506 0.017739 0.014051 6.32809 8.08806 9.62085 -0.014510 0.131707 -0.042948 8.67768 9.19784 6.59030 0.012713 -0.020008 0.023084 8.65861 9.53635 13.90046 -0.009808 0.002221 -0.000411 9.60864 8.12604 4.27782 0.060822 -0.026262 0.023595 9.13650 8.06737 11.37972 -0.618555 0.498255 1.519248 7.09137 8.85605 4.48321 -0.050744 0.037179 0.003020 6.76922 8.82081 12.15948 0.008661 0.001055 0.006834 7.57319 6.05444 8.42243 -0.025860 -0.005117 -0.000329 6.53093 5.63226 15.07771 0.010829 0.019989 0.002345 5.07830 6.63346 7.82361 0.013522 0.023237 -0.042473 4.08349 5.71550 15.90213 0.058471 -0.005209 -0.006389 5.59328 3.37199 16.10734 0.001570 0.008743 -0.002695 5.24126 2.51093 13.55162 0.003147 -0.017617 -0.014934 8.04781 7.54115 16.35089 -0.011548 -0.009759 -0.016442 1.19085 3.57112 15.79000 0.004839 -0.005345 0.006776 1.73868 6.27508 14.83783 -0.034638 -0.028449 -0.017480 5.91882 5.42838 17.74226 0.011999 -0.000435 0.041154 3.56007 6.75219 18.75136 0.029388 -0.002624 0.050472 1.01464 1.08523 2.51103 0.003306 -0.016260 -0.013576 1.95568 2.89529 1.69761 0.007563 -0.015247 -0.005398 0.94436 5.95778 2.56480 0.011035 0.012282 -0.012038 2.05618 7.67303 1.65822 0.000302 -0.016235 0.000767 5.78160 0.81113 2.52924 0.002438 -0.015411 -0.027678 6.72430 2.56641 1.67514 0.000558 -0.011990 0.004105 5.78424 5.68039 2.53562 0.013160 0.019795 -0.010724 6.77779 7.41649 1.65929 0.004227 -0.018309 0.004974 6.00390 2.17205 13.02958 -0.006662 -0.002922 -0.010137 0.78621 0.11201 14.51575 0.009879 0.006055 0.002636 7.47295 8.31934 16.26465 -0.006255 -0.018670 -0.014509 1.47495 2.63623 15.84788 0.004782 0.003752 0.002973 1.33274 5.93541 15.65575 0.029562 0.011369 0.017336 6.83257 5.28152 18.03483 0.015255 0.012828 0.039078 4.42805 6.30070 18.78794 -0.096489 0.073282 0.011549 3.38079 6.75368 17.79308 -0.045979 0.024164 0.047119 ----------------------------------------------------------------------------------- total drift: 0.048324 0.026502 0.007344 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -847.2351929883 eV energy without entropy= -847.2467888362 energy(sigma->0) = -847.23905827 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.984 0.500 2.116 4 0.627 0.982 0.503 2.113 5 0.625 0.997 0.530 2.152 6 0.619 0.975 0.509 2.103 7 0.605 0.926 0.473 2.003 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.624 0.972 0.494 2.090 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 0.983 0.514 2.118 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.621 0.953 0.478 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 1.032 0.558 2.225 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.943 0.468 2.030 25 0.629 0.982 0.500 2.112 26 0.615 0.965 0.501 2.082 27 0.617 0.981 0.518 2.116 28 0.602 0.902 0.441 1.945 29 0.624 0.960 0.478 2.061 30 0.627 0.973 0.490 2.090 31 0.625 0.972 0.492 2.089 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 4.243 40 1.235 2.990 0.006 4.230 41 1.234 2.979 0.005 4.218 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 2.990 0.006 4.230 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 4.230 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 4.219 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 4.210 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 2.962 0.006 4.206 89 1.233 2.995 0.005 4.233 90 1.229 2.978 0.004 4.212 91 1.231 3.008 0.005 4.244 92 1.241 2.983 0.007 4.230 93 1.231 3.007 0.005 4.242 94 1.239 2.972 0.006 4.217 95 1.232 2.988 0.005 4.225 96 1.243 2.987 0.010 4.240 97 1.243 2.956 0.011 4.209 98 1.245 2.959 0.011 4.215 99 1.244 2.960 0.011 4.214 100 1.240 2.966 0.010 4.217 101 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 0.154 0.006 0.000 0.160 117 0.157 0.006 0.000 0.163 -------------------------------------------------- tot 108.14 239.33 16.13 363.60 total amount of memory used by VASP MPI-rank0 426143. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12077. 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): 1042.906 User time (sec): 852.319 System time (sec): 190.587 Elapsed time (sec): 1045.355 Maximum memory used (kb): 945220. Average memory used (kb): N/A Minor page faults: 304530 Major page faults: 0 Voluntary context switches: 22747