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 03:34:13 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 0.588 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 0.98 116 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 0.98 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 0.301546620 0.087896660 0.608154380 0.101505090 0.394800890 0.149396730 0.094500930 0.379254990 0.462287630 0.352544350 0.368142890 0.228349920 0.345895070 0.343885350 0.535860160 0.129931190 0.628481880 0.381694370 0.380687870 0.621551870 0.306382490 0.332169720 0.588492210 0.618114850 0.114591750 0.893315570 0.146303740 0.089363040 0.873287100 0.463284370 0.360695780 0.869046620 0.228215260 0.347700660 0.837710470 0.539323010 0.625871170 0.170492830 0.386450170 0.870542010 0.096205750 0.307921610 0.815198610 0.121449060 0.616647720 0.597741670 0.366303200 0.148258790 0.601094730 0.421982620 0.460705990 0.847977380 0.344851180 0.229207620 0.840531440 0.353441420 0.535907730 0.633249870 0.676118660 0.384866170 0.876939460 0.601922530 0.304795670 0.818911700 0.653915040 0.649129110 0.605048260 0.866828810 0.147321180 0.591114920 0.922174830 0.462946460 0.858074970 0.847602800 0.226156010 0.843639510 0.855642020 0.544335960 0.966022990 0.385735740 0.651230940 0.543933020 0.215031600 0.646776330 0.567260150 0.514406860 0.691854240 0.072547710 0.014514230 0.103073870 0.082462280 0.028032950 0.438210170 0.302433900 0.240054190 0.268136210 0.296130560 0.185666180 0.551286360 0.155377600 0.267973470 0.107323060 0.157147340 0.275867080 0.414711210 0.419133920 0.488873600 0.267613630 0.360825330 0.434969430 0.594285410 0.466145670 0.308220310 0.183813540 0.449404890 0.374230920 0.480382830 0.223678930 0.434804240 0.194128540 0.200314430 0.407683330 0.512920100 0.268303470 0.069554680 0.356021960 0.151194540 0.068591490 0.637453430 0.014977020 0.143995640 0.335854020 0.896888040 0.229627750 0.658761720 0.051752090 0.519632810 0.109437080 0.071863500 0.526388760 0.430994670 0.309286780 0.741453380 0.267959750 0.383997260 0.688756760 0.566305460 0.166765770 0.761914780 0.106381600 0.145008760 0.777587070 0.411852740 0.422718310 0.991544910 0.268027310 0.377201400 0.945617650 0.590785640 0.477563390 0.808700190 0.185321140 0.440804600 0.869538620 0.483365540 0.234484590 0.934279950 0.191899200 0.188595490 0.858451000 0.519263860 0.278047300 0.576667420 0.358149440 0.029693650 0.641605210 0.326713360 0.917454010 0.533347400 0.679999290 0.558936860 0.987112910 0.104242560 0.576514180 0.079560130 0.441229100 0.818402230 0.194216080 0.256218100 0.786462100 0.201766860 0.556269120 0.651463830 0.236125840 0.108005680 0.659781030 0.323992910 0.409940360 0.880049050 0.444190060 0.283287380 0.927551200 0.427225990 0.585609460 0.976088160 0.328623690 0.185624160 0.947427580 0.325797120 0.486854530 0.717237120 0.404613360 0.194278260 0.707490730 0.435253890 0.514247700 0.759774050 0.096805540 0.359557990 0.667965430 0.097359620 0.649722840 0.509230030 0.185260820 0.337651730 0.393114910 0.152961950 0.660870460 0.555169270 0.488305960 0.105449850 0.588838090 0.578330570 0.437799000 0.827126940 0.694994720 0.251159150 0.846508280 0.717897400 0.584598430 0.655579720 0.735173520 0.107241830 0.649412750 0.830028500 0.410661540 0.890537430 0.943917800 0.281303810 0.888569340 0.978645290 0.593335170 0.986075910 0.833925820 0.182596780 0.937623570 0.827905250 0.485738310 0.727744020 0.908842650 0.191363940 0.694681340 0.905228010 0.519023210 0.777189760 0.621330640 0.359507640 0.670220520 0.578045250 0.643605620 0.521155360 0.680751250 0.333947090 0.419076860 0.586569630 0.678773920 0.573971170 0.346065750 0.687545390 0.537876720 0.257704890 0.578455470 0.825894700 0.773907040 0.697926420 0.122208290 0.366491690 0.673994120 0.178385610 0.643927790 0.633318640 0.607478960 0.556995090 0.757353150 0.365316060 0.692979960 0.800484100 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 0.616134420 0.222903440 0.556166790 0.080699250 0.011492560 0.619598380 0.766891640 0.853756590 0.694243140 0.151369150 0.270536730 0.676461490 0.136736730 0.609128070 0.668244990 0.701260120 0.541997910 0.769824980 0.454386850 0.646612110 0.801951210 0.346849320 0.693120430 0.759408190 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 0.30154662 0.08789666 0.60815438 0.10150509 0.39480089 0.14939673 0.09450093 0.37925499 0.46228763 0.35254435 0.36814289 0.22834992 0.34589507 0.34388535 0.53586016 0.12993119 0.62848188 0.38169437 0.38068787 0.62155187 0.30638249 0.33216972 0.58849221 0.61811485 0.11459175 0.89331557 0.14630374 0.08936304 0.87328710 0.46328437 0.36069578 0.86904662 0.22821526 0.34770066 0.83771047 0.53932301 0.62587117 0.17049283 0.38645017 0.87054201 0.09620575 0.30792161 0.81519861 0.12144906 0.61664772 0.59774167 0.36630320 0.14825879 0.60109473 0.42198262 0.46070599 0.84797738 0.34485118 0.22920762 0.84053144 0.35344142 0.53590773 0.63324987 0.67611866 0.38486617 0.87693946 0.60192253 0.30479567 0.81891170 0.65391504 0.64912911 0.60504826 0.86682881 0.14732118 0.59111492 0.92217483 0.46294646 0.85807497 0.84760280 0.22615601 0.84363951 0.85564202 0.54433596 0.96602299 0.38573574 0.65123094 0.54393302 0.21503160 0.64677633 0.56726015 0.51440686 0.69185424 0.07254771 0.01451423 0.10307387 0.08246228 0.02803295 0.43821017 0.30243390 0.24005419 0.26813621 0.29613056 0.18566618 0.55128636 0.15537760 0.26797347 0.10732306 0.15714734 0.27586708 0.41471121 0.41913392 0.48887360 0.26761363 0.36082533 0.43496943 0.59428541 0.46614567 0.30822031 0.18381354 0.44940489 0.37423092 0.48038283 0.22367893 0.43480424 0.19412854 0.20031443 0.40768333 0.51292010 0.26830347 0.06955468 0.35602196 0.15119454 0.06859149 0.63745343 0.01497702 0.14399564 0.33585402 0.89688804 0.22962775 0.65876172 0.05175209 0.51963281 0.10943708 0.07186350 0.52638876 0.43099467 0.30928678 0.74145338 0.26795975 0.38399726 0.68875676 0.56630546 0.16676577 0.76191478 0.10638160 0.14500876 0.77758707 0.41185274 0.42271831 0.99154491 0.26802731 0.37720140 0.94561765 0.59078564 0.47756339 0.80870019 0.18532114 0.44080460 0.86953862 0.48336554 0.23448459 0.93427995 0.19189920 0.18859549 0.85845100 0.51926386 0.27804730 0.57666742 0.35814944 0.02969365 0.64160521 0.32671336 0.91745401 0.53334740 0.67999929 0.55893686 0.98711291 0.10424256 0.57651418 0.07956013 0.44122910 0.81840223 0.19421608 0.25621810 0.78646210 0.20176686 0.55626912 0.65146383 0.23612584 0.10800568 0.65978103 0.32399291 0.40994036 0.88004905 0.44419006 0.28328738 0.92755120 0.42722599 0.58560946 0.97608816 0.32862369 0.18562416 0.94742758 0.32579712 0.48685453 0.71723712 0.40461336 0.19427826 0.70749073 0.43525389 0.51424770 0.75977405 0.09680554 0.35955799 0.66796543 0.09735962 0.64972284 0.50923003 0.18526082 0.33765173 0.39311491 0.15296195 0.66087046 0.55516927 0.48830596 0.10544985 0.58883809 0.57833057 0.43779900 0.82712694 0.69499472 0.25115915 0.84650828 0.71789740 0.58459843 0.65557972 0.73517352 0.10724183 0.64941275 0.83002850 0.41066154 0.89053743 0.94391780 0.28130381 0.88856934 0.97864529 0.59333517 0.98607591 0.83392582 0.18259678 0.93762357 0.82790525 0.48573831 0.72774402 0.90884265 0.19136394 0.69468134 0.90522801 0.51902321 0.77718976 0.62133064 0.35950764 0.67022052 0.57804525 0.64360562 0.52115536 0.68075125 0.33394709 0.41907686 0.58656963 0.67877392 0.57397117 0.34606575 0.68754539 0.53787672 0.25770489 0.57845547 0.82589470 0.77390704 0.69792642 0.12220829 0.36649169 0.67399412 0.17838561 0.64392779 0.63331864 0.60747896 0.55699509 0.75735315 0.36531606 0.69297996 0.80048410 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 0.61613442 0.22290344 0.55616679 0.08069925 0.01149256 0.61959838 0.76689164 0.85375659 0.69424314 0.15136915 0.27053673 0.67646149 0.13673673 0.60912807 0.66824499 0.70126012 0.54199791 0.76982498 0.45438685 0.64661211 0.80195121 0.34684932 0.69312043 0.75940819 position of ions in cartesian coordinates (Angst): 1.25824390 1.24101145 9.03690520 3.65212271 1.18155697 7.18929855 2.93836676 0.85649318 14.24764621 0.98909808 3.84706621 3.50001878 0.92084730 3.69558198 10.83032666 3.43530496 3.58730213 5.34970885 3.37051225 3.35092889 12.55396035 1.26609109 6.12412855 8.94221356 3.70954443 6.05660032 7.17783093 3.23676805 5.73445641 14.48099691 1.11661868 8.70475278 3.42755720 0.87078206 8.50958895 10.85367797 3.51473510 8.46826836 5.34655408 3.38810650 8.16291889 12.63508689 6.09868896 1.66133669 9.05363092 8.48283992 0.93745961 7.21388894 7.94355612 1.18343850 14.44662546 5.82458611 3.56937560 3.47335949 5.85725940 4.11193368 10.79327251 8.26296294 3.36034025 5.36980277 8.19040732 3.44404630 12.55507481 6.17058937 6.58831658 9.01652147 8.54517872 5.86532575 7.14065542 7.97973766 6.37195740 15.20758907 5.89578386 8.44665731 3.45139346 5.76001294 8.98596664 10.84576152 8.36135709 8.25931292 5.29831063 8.22069335 8.33764965 12.75252868 9.41323714 3.75873249 15.25683007 5.30025741 2.09533672 15.15246889 5.52756442 5.01254505 16.20853974 0.70692810 0.14143130 2.41478164 0.80353884 0.27316204 10.26624764 2.94701270 2.33916484 6.28180932 2.88559094 1.80919067 12.91536043 1.51404906 2.61121924 2.51433031 1.53129397 2.68813710 9.71572152 4.08417504 4.76374080 6.26956649 3.51599748 4.23848132 13.92272841 4.54227258 3.00339733 4.30632479 4.37914506 3.64662584 11.25425522 2.17959907 4.23687165 4.54798131 1.95192791 3.97259683 12.01652797 2.61443487 0.67776306 8.34076855 1.47328798 0.66837743 14.93405497 0.14594088 1.40313959 7.86828051 8.73956407 2.23756628 15.43325877 0.50428893 5.06346838 2.56385689 0.70026094 5.12930052 10.09720521 3.01378936 7.22495900 6.27767528 3.74179218 6.71146627 13.26722310 1.62501903 7.42434143 2.49227408 1.41301176 7.57705724 9.64875420 4.11910248 9.66193090 6.27925805 3.67557115 9.21440098 13.84073692 4.65353049 7.88023344 4.34164437 4.29534108 8.47306257 11.32413319 2.28489288 9.10392280 4.49575305 1.83773481 8.36502125 12.16514755 2.70938187 5.61923187 8.39061047 0.28934443 6.25200648 7.65413605 8.93996546 5.19710774 15.93080577 5.44645962 9.61874407 2.44216134 5.61773865 0.77525937 10.33697416 7.97477322 1.89250363 6.00259566 7.66353837 1.96608085 13.03209494 6.34807203 2.30088575 2.53032251 6.42911749 3.15709059 9.60395157 8.57547956 4.32833009 6.63676609 9.03835571 4.16302676 13.71947103 9.51131538 3.20221439 4.34874342 9.23203752 3.17467139 11.40587214 6.98898801 3.94268206 4.55148891 6.89401607 4.24125319 12.04763056 7.40348147 0.94330416 8.42360953 6.50886890 0.94870329 15.22149878 4.96210037 1.80524071 7.91039668 3.83063748 1.49051019 15.48266166 5.40974702 4.75820953 2.47044534 5.73782678 5.63543814 10.25661488 8.05978958 6.77225095 5.88407620 8.24864756 6.99542199 13.69578495 6.38817858 7.16376603 2.51242728 6.32808565 8.08806331 9.62084715 8.67768169 9.19783710 6.59029564 8.65850399 9.53623287 13.90046650 9.60863921 8.12604005 4.27781893 9.13650411 8.06737369 11.37972169 7.09137061 8.85605361 4.48321315 6.76919727 8.82083140 12.15950968 7.57318572 6.05444458 8.42242995 6.53084322 5.63265789 15.07818651 5.07830460 6.63345802 7.82360556 4.08361903 5.71572218 15.90209819 5.59295875 3.37217541 16.10759338 5.24124288 2.51115891 13.55186965 8.04778224 7.54119785 16.35079683 1.19083668 3.57121230 15.79011857 1.73824647 6.27463844 14.83718644 5.91946938 5.42753840 17.74302725 3.55975659 6.75261848 18.75348534 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 6.00381095 2.17204245 13.02969758 0.78635932 0.11198718 14.51575258 7.47283755 8.31927742 16.26450613 1.47498944 2.63619647 15.84792332 1.33240645 5.93553884 15.65542979 6.83330301 5.28140107 18.03521329 4.42769087 6.30079532 18.78785632 3.37981077 6.75398727 17.79117206 -------------------------------------------------------------------------------------------------------- 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 426146. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12080. 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 1349 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) : 0.4232563E+04 (-0.2386409E+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 = 46043.29370414 -Hartree energ DENC = -76147.88878648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.86618928 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00603463 eigenvalues EBANDS = -1935.76187519 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4232.56311352 eV energy without entropy = 4232.56914815 energy(sigma->0) = 4232.56512507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4663153E+04 (-0.4560382E+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 = 46043.29370414 -Hartree energ DENC = -76147.88878648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.86618928 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02547618 eigenvalues EBANDS = -6598.94630859 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.58980907 eV energy without entropy = -430.61528525 energy(sigma->0) = -430.59830113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5129150E+03 (-0.5106904E+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 = 46043.29370414 -Hartree energ DENC = -76147.88878648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.86618928 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01193366 eigenvalues EBANDS = -7111.84775198 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.50479498 eV energy without entropy = -943.51672864 energy(sigma->0) = -943.50877287 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1220018E+02 (-0.1215519E+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 = 46043.29370414 -Hartree energ DENC = -76147.88878648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.86618928 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01188747 eigenvalues EBANDS = -7124.04788088 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.70497007 eV energy without entropy = -955.71685754 energy(sigma->0) = -955.70893256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.4005012E+00 (-0.3999591E+00) number of electron 559.9999828 magnetization augmentation part 51.8834575 magnetization Broyden mixing: rms(total) = 0.81261E+01 rms(broyden)= 0.81205E+01 rms(prec ) = 0.84376E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46043.29370414 -Hartree energ DENC = -76147.88878648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.86618928 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01187617 eigenvalues EBANDS = -7124.44837074 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -956.10547123 eV energy without entropy = -956.11734740 energy(sigma->0) = -956.10942996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1080435E+03 (-0.4707937E+02) number of electron 559.9999850 magnetization augmentation part 42.2418711 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 = 46043.29370414 -Hartree energ DENC = -77453.04956214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.83317629 PAW double counting = 45924.48673011 -45527.85164159 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -5771.50318774 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -848.06201414 eV energy without entropy = -848.07360995 energy(sigma->0) = -848.06587941 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4656230E+00 (-0.1442217E+01) number of electron 559.9999851 magnetization augmentation part 41.5614698 magnetization Broyden mixing: rms(total) = 0.14624E+01 rms(broyden)= 0.14622E+01 rms(prec ) = 0.14904E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2795 1.2795 1.2795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46043.29370414 -Hartree energ DENC = -77661.67563083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.00206229 PAW double counting = 65603.87410140 -65206.90950887 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5573.90988606 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.59639110 eV energy without entropy = -847.60798694 energy(sigma->0) = -847.60025638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.3386071E+00 (-0.9657450E-01) number of electron 559.9999851 magnetization augmentation part 41.7762058 magnetization Broyden mixing: rms(total) = 0.59231E+00 rms(broyden)= 0.59229E+00 rms(prec ) = 0.60962E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5571 1.0864 1.0864 2.4986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46043.29370414 -Hartree energ DENC = -77758.93279937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.97619516 PAW double counting = 75669.32863952 -75272.41627833 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5480.23601193 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.25778398 eV energy without entropy = -847.26937982 energy(sigma->0) = -847.26164926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4746759E-01 (-0.4110402E-01) number of electron 559.9999851 magnetization augmentation part 41.7006279 magnetization Broyden mixing: rms(total) = 0.85514E-01 rms(broyden)= 0.85469E-01 rms(prec ) = 0.96188E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4989 2.5229 1.0365 1.0365 1.3996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46043.29370414 -Hartree energ DENC = -77883.22911902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.88729230 PAW double counting = 83501.31514662 -83104.97784971 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5361.22825756 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21031639 eV energy without entropy = -847.22191224 energy(sigma->0) = -847.21418168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.6328290E-02 (-0.7004560E-02) number of electron 559.9999851 magnetization augmentation part 41.6581865 magnetization Broyden mixing: rms(total) = 0.59122E-01 rms(broyden)= 0.59093E-01 rms(prec ) = 0.67438E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3847 2.5559 1.6567 1.0254 1.0254 0.6600 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46043.29370414 -Hartree energ DENC = -77906.51757160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.44501349 PAW double counting = 83081.38708502 -82685.01337869 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5338.54026387 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21664469 eV energy without entropy = -847.22824053 energy(sigma->0) = -847.22050997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.1642371E-03 (-0.6414890E-03) number of electron 559.9999851 magnetization augmentation part 41.6714201 magnetization Broyden mixing: rms(total) = 0.33181E-01 rms(broyden)= 0.33178E-01 rms(prec ) = 0.42162E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4787 2.5012 2.2733 1.0300 1.0300 1.0188 1.0188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46043.29370414 -Hartree energ DENC = -77917.38346065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54960188 PAW double counting = 82865.59034902 -82469.13457886 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5327.86086281 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21648045 eV energy without entropy = -847.22807629 energy(sigma->0) = -847.22034573 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.1478432E-02 (-0.7073978E-03) number of electron 559.9999851 magnetization augmentation part 41.6719690 magnetization Broyden mixing: rms(total) = 0.11685E-01 rms(broyden)= 0.11673E-01 rms(prec ) = 0.20795E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5067 2.9648 2.5201 1.1498 1.1498 0.9083 0.9271 0.9271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46043.29370414 -Hartree energ DENC = -77934.69468488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.69205096 PAW double counting = 82538.62846361 -82142.10411374 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5310.76214580 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21795888 eV energy without entropy = -847.22955473 energy(sigma->0) = -847.22182416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.3421157E-02 (-0.4428849E-03) number of electron 559.9999851 magnetization augmentation part 41.6770859 magnetization Broyden mixing: rms(total) = 0.13517E-01 rms(broyden)= 0.13511E-01 rms(prec ) = 0.17631E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5032 3.1364 2.5397 1.1411 1.1411 1.1501 1.1501 0.8837 0.8837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46043.29370414 -Hartree energ DENC = -77947.30722804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76240301 PAW double counting = 82445.72224323 -82049.15051747 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5298.27075175 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22138004 eV energy without entropy = -847.23297588 energy(sigma->0) = -847.22524532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.4017195E-02 (-0.2774134E-03) number of electron 559.9999851 magnetization augmentation part 41.6761718 magnetization Broyden mixing: rms(total) = 0.93973E-02 rms(broyden)= 0.93891E-02 rms(prec ) = 0.12281E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6045 3.5073 2.4376 2.2458 1.1405 1.1405 0.9002 1.0307 1.0190 1.0190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46043.29370414 -Hartree energ DENC = -77954.54525082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78884911 PAW double counting = 82495.34552166 -82098.77459955 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5291.06238861 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22539723 eV energy without entropy = -847.23699308 energy(sigma->0) = -847.22926251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.4976319E-02 (-0.1245078E-03) number of electron 559.9999851 magnetization augmentation part 41.6742042 magnetization Broyden mixing: rms(total) = 0.36577E-02 rms(broyden)= 0.36515E-02 rms(prec ) = 0.54066E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7192 4.8653 2.7804 2.4845 1.0782 1.0782 1.0883 1.0883 0.9241 0.9241 0.8802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46043.29370414 -Hartree energ DENC = -77963.25832089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82249640 PAW double counting = 82595.63579076 -82199.07273219 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5282.38007861 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23037355 eV energy without entropy = -847.24196940 energy(sigma->0) = -847.23423883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.2191635E-02 (-0.4000502E-04) number of electron 559.9999851 magnetization augmentation part 41.6728839 magnetization Broyden mixing: rms(total) = 0.37012E-02 rms(broyden)= 0.36999E-02 rms(prec ) = 0.43568E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7153 5.3501 2.8269 2.4696 1.0234 1.0234 1.2191 1.0198 1.0198 1.1026 0.9649 0.8489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46043.29370414 -Hartree energ DENC = -77967.30790521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82725484 PAW double counting = 82609.70096585 -82213.14212810 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5278.33322354 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23256519 eV energy without entropy = -847.24416103 energy(sigma->0) = -847.23643047 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1040952E-02 (-0.1979641E-04) number of electron 559.9999851 magnetization augmentation part 41.6730828 magnetization Broyden mixing: rms(total) = 0.25472E-02 rms(broyden)= 0.25456E-02 rms(prec ) = 0.30147E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7279 5.6629 2.8258 2.4579 1.3428 1.3428 1.2575 1.0545 1.0545 0.8766 0.8766 0.9913 0.9913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46043.29370414 -Hartree energ DENC = -77968.34712432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82221183 PAW double counting = 82593.84090997 -82197.28259650 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5277.28947809 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23360614 eV energy without entropy = -847.24520199 energy(sigma->0) = -847.23747142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2364 total energy-change (2. order) :-0.7292976E-03 (-0.2791167E-05) number of electron 559.9999851 magnetization augmentation part 41.6733445 magnetization Broyden mixing: rms(total) = 0.13436E-02 rms(broyden)= 0.13433E-02 rms(prec ) = 0.17161E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8754 6.9279 3.2500 2.5464 2.4747 0.9672 0.9672 1.1715 1.1715 0.8654 1.0472 1.0472 0.9718 0.9718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46043.29370414 -Hartree energ DENC = -77969.02418113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81903358 PAW double counting = 82583.34167975 -82186.78410705 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5276.60923156 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23433544 eV energy without entropy = -847.24593128 energy(sigma->0) = -847.23820072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2715 total energy-change (2. order) :-0.5632612E-03 (-0.4192716E-05) number of electron 559.9999851 magnetization augmentation part 41.6736772 magnetization Broyden mixing: rms(total) = 0.72340E-03 rms(broyden)= 0.72265E-03 rms(prec ) = 0.86728E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8608 7.1042 3.4158 2.6161 2.4804 1.2473 1.2473 0.9858 0.9858 1.0265 1.0265 0.8707 0.8707 1.0869 1.0869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46043.29370414 -Hartree energ DENC = -77969.73817834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81634990 PAW double counting = 82576.19871655 -82179.64193058 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5275.89232720 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23489870 eV energy without entropy = -847.24649454 energy(sigma->0) = -847.23876398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.9292552E-04 (-0.3188239E-05) number of electron 559.9999851 magnetization augmentation part 41.6733959 magnetization Broyden mixing: rms(total) = 0.69136E-03 rms(broyden)= 0.69021E-03 rms(prec ) = 0.76710E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8182 7.3506 3.5416 2.7997 2.4785 1.2536 1.2536 0.9812 0.9812 1.1254 1.1254 0.9180 0.9180 0.9499 0.7984 0.7984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46043.29370414 -Hartree energ DENC = -77969.86858026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81919721 PAW double counting = 82577.94541965 -82181.38834831 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5275.76515090 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23499162 eV energy without entropy = -847.24658747 energy(sigma->0) = -847.23885690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.3311515E-04 (-0.3278411E-06) number of electron 559.9999851 magnetization augmentation part 41.6735498 magnetization Broyden mixing: rms(total) = 0.59194E-03 rms(broyden)= 0.59191E-03 rms(prec ) = 0.64095E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8198 7.3958 3.7376 2.8054 2.4497 1.6125 1.2520 1.2520 1.0508 1.0508 0.8635 0.9045 0.9045 0.9786 0.9786 0.9398 0.9398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46043.29370414 -Hartree energ DENC = -77969.91361593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81880525 PAW double counting = 82577.25554188 -82180.69742178 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5275.72080513 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23502474 eV energy without entropy = -847.24662058 energy(sigma->0) = -847.23889002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.2017035E-04 (-0.2075058E-06) number of electron 559.9999851 magnetization augmentation part 41.6735830 magnetization Broyden mixing: rms(total) = 0.27011E-03 rms(broyden)= 0.26999E-03 rms(prec ) = 0.30647E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9030 7.8089 4.6897 2.9290 2.5001 2.2183 1.2450 1.2450 0.9872 0.9872 0.9733 0.9733 1.0116 1.0116 1.0408 1.0083 0.8610 0.8610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46043.29370414 -Hartree energ DENC = -77969.95433392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81939519 PAW double counting = 82579.48255556 -82182.92392166 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5275.68121105 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23504491 eV energy without entropy = -847.24664076 energy(sigma->0) = -847.23891019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.9059819E-05 (-0.1567496E-06) number of electron 559.9999851 magnetization augmentation part 41.6735830 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46043.29370414 -Hartree energ DENC = -77970.01942620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82007450 PAW double counting = 82579.97427666 -82183.41536595 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5275.61708395 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23505397 eV energy without entropy = -847.24664981 energy(sigma->0) = -847.23891925 -------------------------------------------------------------------------------------------------------- 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 -90.3125 2 -90.2992 3 -90.2489 4 -89.9480 5 -90.0520 6 -90.2168 7 -90.4073 8 -90.1666 9 -90.2357 10 -90.1899 11 -89.9187 12 -90.4409 13 -90.2033 14 -90.3679 15 -90.4603 16 -90.2805 17 -91.1929 18 -89.9648 19 -90.4040 20 -90.1883 21 -90.4755 22 -90.2403 23 -90.1663 24 -90.6487 25 -89.9421 26 -90.5917 27 -90.1815 28 -91.1839 29 -90.7687 30 -90.7220 31 -90.4855 32 -75.4332 33 -76.3310 34 -76.1489 35 -75.9969 36 -76.4487 37 -76.1220 38 -76.1387 39 -75.9575 40 -76.0572 41 -76.2335 42 -76.0644 43 -75.6936 44 -76.1969 45 -76.3087 46 -76.1980 47 -76.7533 48 -75.4628 49 -75.9535 50 -76.0973 51 -76.2108 52 -76.4126 53 -76.1883 54 -76.1567 55 -76.2247 56 -76.0437 57 -76.3538 58 -76.0434 59 -76.3641 60 -76.1105 61 -76.0622 62 -76.4832 63 -75.4658 64 -76.5221 65 -76.1312 66 -76.9432 67 -76.5051 68 -76.4338 69 -76.1123 70 -76.6017 71 -76.0670 72 -76.3680 73 -76.0523 74 -76.5555 75 -76.2745 76 -76.8022 77 -76.2914 78 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----------------------------------------------------------------------------------- 1.25824 1.24101 9.03691 0.022254 0.094590 0.058392 3.65212 1.18156 7.18930 -0.084592 -0.053432 -0.085459 2.93837 0.85649 14.24765 -0.021625 0.016916 -0.021346 0.98910 3.84707 3.50002 -0.006272 -0.017480 -0.035053 0.92085 3.69558 10.83033 -0.055485 0.548414 -0.595621 3.43530 3.58730 5.34971 -0.010348 0.014120 -0.085591 3.37051 3.35093 12.55396 0.012233 -0.004180 -0.015491 1.26609 6.12413 8.94221 -0.114386 -0.224135 0.244302 3.70954 6.05660 7.17783 -0.034301 0.002233 0.038459 3.23677 5.73446 14.48100 -0.006524 0.002762 0.018168 1.11662 8.70475 3.42756 0.001521 -0.009695 -0.043074 0.87078 8.50959 10.85368 0.403007 -0.283788 -0.044387 3.51474 8.46827 5.34655 -0.020557 -0.033172 -0.094634 3.38811 8.16292 12.63509 0.018406 -0.004915 -0.008205 6.09869 1.66134 9.05363 0.036659 -0.039429 -0.234109 8.48284 0.93746 7.21389 0.066742 -0.037753 -0.120026 7.94356 1.18344 14.44663 0.025072 -0.000028 -0.019918 5.82459 3.56938 3.47336 0.044175 -0.007482 -0.015172 5.85726 4.11193 10.79327 -0.258408 0.866039 -0.179518 8.26296 3.36034 5.36980 0.009870 0.069171 -0.089836 8.19041 3.44405 12.55507 0.010478 -0.006029 0.001932 6.17059 6.58832 9.01652 -0.060012 -0.084887 0.102914 8.54518 5.86533 7.14066 0.077707 0.016260 0.015076 7.97974 6.37196 15.20759 -0.005763 0.003351 -0.002439 5.89578 8.44666 3.45139 0.049589 -0.008937 0.001383 5.76001 8.98597 10.84576 0.409336 -0.657728 0.583407 8.36136 8.25931 5.29831 0.011504 0.002066 -0.109297 8.22069 8.33765 12.75253 -0.001568 0.014994 -0.014689 9.41324 3.75873 15.25683 0.010909 -0.015884 0.004586 5.30026 2.09534 15.15247 -0.024304 0.017992 0.018502 5.52756 5.01255 16.20854 -0.084982 0.019196 -0.050313 0.70693 0.14143 2.41478 -0.016701 -0.014919 0.022395 0.80354 0.27316 10.26625 -0.093904 -0.028193 0.009237 2.94701 2.33916 6.28181 0.005724 0.006265 0.037644 2.88559 1.80919 12.91536 -0.012649 -0.032975 0.024380 1.51405 2.61122 2.51433 0.000954 0.037558 0.011605 1.53129 2.68814 9.71572 -0.027312 -0.181275 -0.066284 4.08418 4.76374 6.26957 0.021729 -0.069449 -0.006781 3.51600 4.23848 13.92273 0.025458 -0.008647 0.013787 4.54227 3.00340 4.30632 0.032971 -0.020784 0.011854 4.37915 3.64663 11.25426 -0.456718 -0.663813 1.089987 2.17960 4.23687 4.54798 -0.037346 0.019544 0.020947 1.95193 3.97260 12.01653 -0.024024 0.011165 -0.023787 2.61443 0.67776 8.34077 0.024763 -0.005677 -0.010418 1.47329 0.66838 14.93405 0.004056 -0.006750 0.004974 0.14594 1.40314 7.86828 -0.033422 0.024271 -0.016279 8.73956 2.23757 15.43326 0.008819 -0.005155 -0.007251 0.50429 5.06347 2.56386 -0.008545 -0.017672 0.023776 0.70026 5.12930 10.09721 -0.307286 0.184625 -0.512051 3.01379 7.22496 6.27768 -0.011888 0.051655 -0.008591 3.74179 6.71147 13.26722 -0.021697 0.000193 -0.036118 1.62502 7.42434 2.49227 0.003627 0.006969 0.024461 1.41301 7.57706 9.64875 -0.047822 0.135176 -0.003776 4.11910 9.66193 6.27926 0.021323 -0.022359 0.027165 3.67557 9.21440 13.84074 0.009915 -0.003207 0.004100 4.65353 7.88023 4.34164 0.016029 0.004673 0.032115 4.29534 8.47306 11.32413 0.153840 -0.055411 0.005109 2.28489 9.10392 4.49575 -0.011385 0.025996 0.035243 1.83773 8.36502 12.16515 -0.021449 0.036129 -0.007540 2.70938 5.61923 8.39061 0.073382 0.018195 -0.074431 0.28934 6.25201 7.65414 -0.020390 0.063956 -0.087363 8.93997 5.19711 15.93081 -0.023182 0.008133 -0.002692 5.44646 9.61874 2.44216 0.012774 -0.010737 0.014329 5.61774 0.77526 10.33697 0.069313 -0.056586 0.260049 7.97477 1.89250 6.00260 -0.025257 0.022895 0.042789 7.66354 1.96608 13.03209 -0.007509 -0.005375 0.009710 6.34807 2.30089 2.53032 -0.009015 0.026271 0.006940 6.42912 3.15709 9.60395 0.088193 -0.052925 0.207689 8.57548 4.32833 6.63677 -0.011307 -0.089157 -0.032979 9.03836 4.16303 13.71947 -0.003703 0.001992 -0.002371 9.51132 3.20221 4.34874 0.052505 -0.032682 0.004313 9.23204 3.17467 11.40587 1.109477 -0.328017 -1.761803 6.98899 3.94268 4.55149 -0.044430 0.012671 0.014758 6.89402 4.24125 12.04763 -0.002847 0.004088 0.001340 7.40348 0.94330 8.42361 -0.097932 0.025657 0.086845 6.50887 0.94870 15.22150 -0.023508 0.011387 0.008618 4.96210 1.80524 7.91040 0.078678 0.017979 0.097178 3.83064 1.49051 15.48266 0.028320 0.012696 -0.002814 5.40975 4.75821 2.47045 -0.007512 -0.002406 -0.008197 5.73783 5.63544 10.25661 -0.196260 0.060861 -0.332997 8.05979 6.77225 5.88408 -0.032858 0.041473 0.007239 8.24865 6.99542 13.69578 0.000536 -0.029582 0.037029 6.38818 7.16377 2.51243 0.009501 0.017780 0.014054 6.32809 8.08806 9.62085 -0.014768 0.131706 -0.042907 8.67768 9.19784 6.59030 0.012721 -0.020017 0.023078 8.65850 9.53623 13.90047 -0.012349 0.006541 0.003172 9.60864 8.12604 4.27782 0.060797 -0.026270 0.023610 9.13650 8.06737 11.37972 -0.619215 0.497327 1.521307 7.09137 8.85605 4.48321 -0.050732 0.037176 0.003040 6.76920 8.82083 12.15951 0.009022 0.000076 0.006780 7.57319 6.05444 8.42243 -0.025783 -0.005114 -0.000389 6.53084 5.63266 15.07819 0.001321 0.014963 0.003559 5.07830 6.63346 7.82361 0.013459 0.023246 -0.042505 4.08362 5.71572 15.90210 0.049128 -0.000038 -0.000713 5.59296 3.37218 16.10759 0.000530 0.004939 -0.004621 5.24124 2.51116 13.55187 0.007637 -0.019923 -0.016869 8.04778 7.54120 16.35080 -0.009718 -0.006642 -0.012310 1.19084 3.57121 15.79012 0.002061 -0.009660 0.005655 1.73825 6.27464 14.83719 -0.031690 -0.028905 -0.011989 5.91947 5.42754 17.74303 -0.005540 0.001387 0.024682 3.55976 6.75262 18.75349 -0.006111 -0.003042 -0.142408 1.01464 1.08523 2.51103 0.003295 -0.016257 -0.013599 1.95568 2.89529 1.69761 0.007555 -0.015240 -0.005420 0.94436 5.95778 2.56480 0.011028 0.012289 -0.012069 2.05618 7.67303 1.65822 0.000301 -0.016241 0.000732 5.78160 0.81113 2.52924 0.002425 -0.015409 -0.027703 6.72430 2.56641 1.67514 0.000537 -0.011984 0.004084 5.78424 5.68039 2.53562 0.013145 0.019798 -0.010760 6.77779 7.41649 1.65929 0.004203 -0.018313 0.004941 6.00381 2.17204 13.02970 -0.009199 -0.001471 -0.008145 0.78636 0.11199 14.51575 0.010739 0.007535 0.003459 7.47284 8.31928 16.26451 -0.006959 -0.016805 -0.014005 1.47499 2.63620 15.84792 0.002002 0.009538 0.002236 1.33241 5.93554 15.65543 0.029382 0.011559 0.016257 6.83330 5.28140 18.03521 0.021292 0.011122 0.038847 4.42769 6.30080 18.78786 -0.091470 0.071282 0.016612 3.37981 6.75399 17.79117 -0.013410 0.025193 0.234280 ----------------------------------------------------------------------------------- total drift: 0.049572 0.026063 0.009438 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -847.2350539672 eV energy without entropy= -847.2466498150 energy(sigma->0) = -847.23891925 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.501 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 0.982 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 0.442 1.946 29 0.624 0.960 0.478 2.061 30 0.627 0.973 0.490 2.089 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 2.989 0.006 4.229 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 2.989 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 4.188 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 4.218 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 4.210 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 4.216 101 1.250 2.930 0.015 4.195 102 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 0.155 0.006 0.000 0.161 -------------------------------------------------- tot 108.14 239.33 16.13 363.59 total amount of memory used by VASP MPI-rank0 426146. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12080. 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): 1073.315 User time (sec): 893.970 System time (sec): 179.345 Elapsed time (sec): 1075.483 Maximum memory used (kb): 942832. Average memory used (kb): N/A Minor page faults: 290353 Major page faults: 0 Voluntary context switches: 23059