vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.01 23:43:06 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 0.840 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.633 0.676 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.877 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.819 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 1.66 76 1.67 31 0.567 0.514 0.692- 94 1.63 92 1.63 100 1.64 95 1.65 32 0.073 0.015 0.103- 102 1.00 11 1.61 33 0.082 0.028 0.438- 12 1.62 1 1.63 34 0.302 0.240 0.268- 2 1.63 6 1.63 35 0.297 0.186 0.551- 3 1.64 7 1.66 36 0.155 0.268 0.107- 103 0.97 4 1.67 37 0.157 0.276 0.415- 1 1.62 5 1.62 38 0.419 0.489 0.268- 9 1.62 6 1.63 39 0.361 0.435 0.594- 10 1.62 7 1.64 40 0.466 0.308 0.184- 6 1.63 18 1.63 41 0.449 0.374 0.480- 19 1.62 7 1.67 42 0.224 0.435 0.194- 6 1.63 4 1.63 43 0.200 0.407 0.513- 5 1.60 7 1.64 44 0.268 0.070 0.356- 1 1.63 2 1.63 45 0.151 0.068 0.637- 111 0.98 3 1.63 46 0.015 0.144 0.336- 16 1.62 1 1.62 47 0.897 0.230 0.659- 17 1.65 29 1.67 48 0.052 0.520 0.109- 104 1.00 4 1.61 49 0.072 0.526 0.431- 5 1.63 8 1.63 50 0.309 0.741 0.268- 9 1.63 13 1.63 51 0.384 0.689 0.566- 14 1.62 10 1.64 52 0.167 0.762 0.106- 105 0.97 11 1.67 53 0.145 0.778 0.412- 12 1.62 8 1.62 54 0.423 0.992 0.268- 2 1.63 13 1.63 55 0.377 0.945 0.591- 3 1.62 14 1.63 56 0.478 0.809 0.185- 13 1.63 25 1.63 57 0.441 0.870 0.483- 14 1.62 26 1.62 58 0.234 0.934 0.192- 13 1.62 11 1.63 59 0.189 0.859 0.519- 14 1.63 12 1.64 60 0.278 0.577 0.358- 8 1.63 9 1.63 61 0.030 0.642 0.327- 23 1.62 8 1.62 62 0.917 0.534 0.680- 29 1.66 24 1.68 63 0.559 0.987 0.104- 106 1.00 25 1.61 64 0.577 0.080 0.441- 26 1.62 15 1.63 65 0.818 0.194 0.256- 16 1.62 20 1.62 66 0.786 0.202 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 0.927 0.427 0.586- 21 1.61 29 1.63 71 0.976 0.329 0.186- 20 1.62 4 1.62 72 0.947 0.326 0.487- 21 1.57 5 1.63 73 0.717 0.405 0.194- 20 1.62 18 1.63 74 0.707 0.435 0.514- 21 1.60 19 1.63 75 0.760 0.097 0.360- 15 1.62 16 1.62 76 0.668 0.097 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 0.846 0.718 0.585- 28 1.64 24 1.66 83 0.656 0.735 0.107- 109 0.97 25 1.66 84 0.649 0.830 0.411- 26 1.62 22 1.62 85 0.891 0.944 0.281- 16 1.62 27 1.63 86 0.888 0.978 0.593- 17 1.66 28 1.72 87 0.986 0.834 0.183- 27 1.62 11 1.62 88 0.938 0.828 0.486- 12 1.63 28 1.67 89 0.728 0.909 0.191- 27 1.62 25 1.63 90 0.695 0.905 0.519- 28 1.64 26 1.66 91 0.777 0.621 0.360- 22 1.61 23 1.62 92 0.670 0.578 0.644- 24 1.63 31 1.63 93 0.521 0.681 0.334- 22 1.62 9 1.62 94 0.419 0.586 0.679- 31 1.63 10 1.65 95 0.574 0.346 0.688- 30 1.62 31 1.65 96 0.538 0.258 0.579- 110 0.98 30 1.66 97 0.826 0.774 0.698- 112 0.97 24 1.64 98 0.122 0.367 0.674- 113 0.98 29 1.62 99 0.178 0.644 0.633- 114 0.97 10 1.63 100 0.608 0.556 0.758- 115 0.97 31 1.64 101 0.365 0.693 0.800- 116 0.97 117 0.98 102 0.104 0.111 0.107- 32 1.00 103 0.201 0.297 0.072- 36 0.97 104 0.097 0.611 0.109- 48 1.00 105 0.211 0.787 0.071- 52 0.97 106 0.593 0.083 0.108- 63 1.00 107 0.690 0.263 0.072- 67 0.97 108 0.594 0.583 0.108- 79 1.00 109 0.696 0.761 0.071- 83 0.97 110 0.616 0.223 0.556- 96 0.98 111 0.081 0.011 0.620- 45 0.98 112 0.767 0.854 0.694- 97 0.97 113 0.151 0.271 0.677- 98 0.98 114 0.135 0.609 0.668- 99 0.97 115 0.702 0.541 0.770- 100 0.97 116 0.453 0.646 0.802- 101 0.97 117 0.346 0.694 0.759- 101 0.98 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.129125880 0.127357420 0.385736240 0.374795030 0.121255970 0.306871980 0.301679910 0.087819450 0.608209380 0.101505090 0.394800890 0.149396730 0.094500930 0.379254990 0.462287630 0.352544350 0.368142890 0.228349920 0.345995890 0.343936520 0.535883390 0.129931190 0.628481880 0.381694370 0.380687870 0.621551870 0.306382490 0.332032930 0.588611630 0.618267310 0.114591750 0.893315570 0.146303740 0.089363040 0.873287100 0.463284370 0.360695780 0.869046620 0.228215260 0.347871500 0.837666880 0.539339360 0.625871170 0.170492830 0.386450170 0.870542010 0.096205750 0.307921610 0.815157760 0.121382580 0.616652710 0.597741670 0.366303200 0.148258790 0.601094730 0.421982620 0.460705990 0.847977380 0.344851180 0.229207620 0.840493440 0.353281300 0.535911070 0.633249870 0.676118660 0.384866170 0.876939460 0.601922530 0.304795670 0.818667920 0.654132120 0.649265830 0.605048260 0.866828810 0.147321180 0.591114920 0.922174830 0.462946460 0.858074970 0.847602800 0.226156010 0.843569750 0.855605740 0.544346000 0.965841510 0.385713800 0.651247470 0.543872400 0.215184640 0.646951800 0.566554920 0.514387270 0.692100080 0.072547710 0.014514230 0.103073870 0.082462280 0.028032950 0.438210170 0.302433900 0.240054190 0.268136210 0.296576430 0.185601190 0.551390410 0.155377600 0.267973470 0.107323060 0.157147340 0.275867080 0.414711210 0.419133920 0.488873600 0.267613630 0.360723920 0.435149730 0.594362890 0.466145670 0.308220310 0.183813540 0.449404890 0.374230920 0.480382830 0.223678930 0.434804240 0.194128540 0.200251310 0.407499940 0.512926760 0.268303470 0.069554680 0.356021960 0.151282030 0.068499280 0.637449430 0.014977020 0.143995640 0.335854020 0.896810260 0.229599560 0.658743720 0.051752090 0.519632810 0.109437080 0.071863500 0.526388760 0.430994670 0.309286780 0.741453380 0.267959750 0.384108440 0.688743070 0.566419510 0.166765770 0.761914780 0.106381600 0.145008760 0.777587070 0.411852740 0.422718310 0.991544910 0.268027310 0.377401440 0.945495850 0.590836930 0.477563390 0.808700190 0.185321140 0.440804600 0.869538620 0.483365540 0.234484590 0.934279950 0.191899200 0.188713830 0.858503030 0.519238940 0.278047300 0.576667420 0.358149440 0.029693650 0.641605210 0.326713360 0.917488130 0.533545520 0.679954280 0.558936860 0.987112910 0.104242560 0.576514180 0.079560130 0.441229100 0.818402230 0.194216080 0.256218100 0.786418620 0.201582440 0.556253570 0.651463830 0.236125840 0.108005680 0.659781030 0.323992910 0.409940360 0.880049050 0.444190060 0.283287380 0.927268810 0.427184460 0.585639600 0.976088160 0.328623690 0.185624160 0.947427580 0.325797120 0.486854530 0.717237120 0.404613360 0.194278260 0.707490990 0.435260600 0.514258580 0.759774050 0.096805540 0.359557990 0.667916200 0.097493790 0.649800390 0.509230030 0.185260820 0.337651730 0.393204460 0.152781370 0.660965660 0.555169270 0.488305960 0.105449850 0.588838090 0.578330570 0.437799000 0.827126940 0.694994720 0.251159150 0.846005420 0.717763530 0.584648970 0.655579720 0.735173520 0.107241830 0.649412750 0.830028500 0.410661540 0.890537430 0.943917800 0.281303810 0.888376010 0.978486990 0.593395620 0.986075910 0.833925820 0.182596780 0.937623570 0.827905250 0.485738310 0.727744020 0.908842650 0.191363940 0.694671880 0.905232930 0.519011750 0.777189760 0.621330640 0.359507640 0.669937070 0.578409130 0.644054760 0.521155360 0.680751250 0.333947090 0.418788170 0.586479490 0.678978900 0.573536370 0.346019400 0.687832590 0.538151530 0.258362410 0.578644090 0.826222060 0.774372610 0.697928470 0.122016690 0.366593260 0.674043390 0.178041680 0.644089600 0.633101990 0.607838960 0.555992820 0.757752010 0.365165610 0.692984690 0.800071050 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 0.616144590 0.223016260 0.556354860 0.080754290 0.011415670 0.619632570 0.766967450 0.854049120 0.694325820 0.151207110 0.270674510 0.676502050 0.135392200 0.608974530 0.667762620 0.702111980 0.541299240 0.769767550 0.453489990 0.646180300 0.801690000 0.346252090 0.693650590 0.758973890 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 0.30167991 0.08781945 0.60820938 0.10150509 0.39480089 0.14939673 0.09450093 0.37925499 0.46228763 0.35254435 0.36814289 0.22834992 0.34599589 0.34393652 0.53588339 0.12993119 0.62848188 0.38169437 0.38068787 0.62155187 0.30638249 0.33203293 0.58861163 0.61826731 0.11459175 0.89331557 0.14630374 0.08936304 0.87328710 0.46328437 0.36069578 0.86904662 0.22821526 0.34787150 0.83766688 0.53933936 0.62587117 0.17049283 0.38645017 0.87054201 0.09620575 0.30792161 0.81515776 0.12138258 0.61665271 0.59774167 0.36630320 0.14825879 0.60109473 0.42198262 0.46070599 0.84797738 0.34485118 0.22920762 0.84049344 0.35328130 0.53591107 0.63324987 0.67611866 0.38486617 0.87693946 0.60192253 0.30479567 0.81866792 0.65413212 0.64926583 0.60504826 0.86682881 0.14732118 0.59111492 0.92217483 0.46294646 0.85807497 0.84760280 0.22615601 0.84356975 0.85560574 0.54434600 0.96584151 0.38571380 0.65124747 0.54387240 0.21518464 0.64695180 0.56655492 0.51438727 0.69210008 0.07254771 0.01451423 0.10307387 0.08246228 0.02803295 0.43821017 0.30243390 0.24005419 0.26813621 0.29657643 0.18560119 0.55139041 0.15537760 0.26797347 0.10732306 0.15714734 0.27586708 0.41471121 0.41913392 0.48887360 0.26761363 0.36072392 0.43514973 0.59436289 0.46614567 0.30822031 0.18381354 0.44940489 0.37423092 0.48038283 0.22367893 0.43480424 0.19412854 0.20025131 0.40749994 0.51292676 0.26830347 0.06955468 0.35602196 0.15128203 0.06849928 0.63744943 0.01497702 0.14399564 0.33585402 0.89681026 0.22959956 0.65874372 0.05175209 0.51963281 0.10943708 0.07186350 0.52638876 0.43099467 0.30928678 0.74145338 0.26795975 0.38410844 0.68874307 0.56641951 0.16676577 0.76191478 0.10638160 0.14500876 0.77758707 0.41185274 0.42271831 0.99154491 0.26802731 0.37740144 0.94549585 0.59083693 0.47756339 0.80870019 0.18532114 0.44080460 0.86953862 0.48336554 0.23448459 0.93427995 0.19189920 0.18871383 0.85850303 0.51923894 0.27804730 0.57666742 0.35814944 0.02969365 0.64160521 0.32671336 0.91748813 0.53354552 0.67995428 0.55893686 0.98711291 0.10424256 0.57651418 0.07956013 0.44122910 0.81840223 0.19421608 0.25621810 0.78641862 0.20158244 0.55625357 0.65146383 0.23612584 0.10800568 0.65978103 0.32399291 0.40994036 0.88004905 0.44419006 0.28328738 0.92726881 0.42718446 0.58563960 0.97608816 0.32862369 0.18562416 0.94742758 0.32579712 0.48685453 0.71723712 0.40461336 0.19427826 0.70749099 0.43526060 0.51425858 0.75977405 0.09680554 0.35955799 0.66791620 0.09749379 0.64980039 0.50923003 0.18526082 0.33765173 0.39320446 0.15278137 0.66096566 0.55516927 0.48830596 0.10544985 0.58883809 0.57833057 0.43779900 0.82712694 0.69499472 0.25115915 0.84600542 0.71776353 0.58464897 0.65557972 0.73517352 0.10724183 0.64941275 0.83002850 0.41066154 0.89053743 0.94391780 0.28130381 0.88837601 0.97848699 0.59339562 0.98607591 0.83392582 0.18259678 0.93762357 0.82790525 0.48573831 0.72774402 0.90884265 0.19136394 0.69467188 0.90523293 0.51901175 0.77718976 0.62133064 0.35950764 0.66993707 0.57840913 0.64405476 0.52115536 0.68075125 0.33394709 0.41878817 0.58647949 0.67897890 0.57353637 0.34601940 0.68783259 0.53815153 0.25836241 0.57864409 0.82622206 0.77437261 0.69792847 0.12201669 0.36659326 0.67404339 0.17804168 0.64408960 0.63310199 0.60783896 0.55599282 0.75775201 0.36516561 0.69298469 0.80007105 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 0.61614459 0.22301626 0.55635486 0.08075429 0.01141567 0.61963257 0.76696745 0.85404912 0.69432582 0.15120711 0.27067451 0.67650205 0.13539220 0.60897453 0.66776262 0.70211198 0.54129924 0.76976755 0.45348999 0.64618030 0.80169000 0.34625209 0.69365059 0.75897389 position of ions in cartesian coordinates (Angst): 1.25824390 1.24101145 9.03690520 3.65212271 1.18155697 7.18929855 2.93966558 0.85574082 14.24893473 0.98909808 3.84706621 3.50001878 0.92084730 3.69558198 10.83032666 3.43530496 3.58730213 5.34970885 3.37149467 3.35142751 12.55450458 1.26609109 6.12412855 8.94221356 3.70954443 6.05660032 7.17783093 3.23543512 5.73562008 14.48456869 1.11661868 8.70475278 3.42755720 0.87078206 8.50958895 10.85367797 3.51473510 8.46826836 5.34655408 3.38977121 8.16249413 12.63546994 6.09868896 1.66133669 9.05363092 8.48283992 0.93745961 7.21388894 7.94315806 1.18279070 14.44674236 5.82458611 3.56937560 3.47335949 5.85725940 4.11193368 10.79327251 8.26296294 3.36034025 5.36980277 8.19003704 3.44248604 12.55515306 6.17058937 6.58831658 9.01652147 8.54517872 5.86532575 7.14065542 7.97736219 6.37407270 15.21079210 5.89578386 8.44665731 3.45139346 5.76001294 8.98596664 10.84576152 8.36135709 8.25931292 5.29831063 8.22001359 8.33729612 12.75276390 9.41146874 3.75851870 15.25721733 5.29966670 2.09682799 15.15657975 5.52069244 5.01235416 16.21429920 0.70692810 0.14143130 2.41478164 0.80353884 0.27316204 10.26624764 2.94701270 2.33916484 6.28180932 2.88993564 1.80855739 12.91779808 1.51404906 2.61121924 2.51433031 1.53129397 2.68813710 9.71572152 4.08417504 4.76374080 6.26956649 3.51500931 4.24023822 13.92454359 4.54227258 3.00339733 4.30632479 4.37914506 3.64662584 11.25425522 2.17959907 4.23687165 4.54798131 1.95131285 3.97080982 12.01668400 2.61443487 0.67776306 8.34076855 1.47414051 0.66747890 14.93396126 0.14594088 1.40313959 7.86828051 8.73880615 2.23729158 15.43283707 0.50428893 5.06346838 2.56385689 0.70026094 5.12930052 10.09720521 3.01378936 7.22495900 6.27767528 3.74287555 6.71133287 13.26989503 1.62501903 7.42434143 2.49227408 1.41301176 7.57705724 9.64875420 4.11910248 9.66193090 6.27925805 3.67752040 9.21321412 13.84193853 4.65353049 7.88023344 4.34164437 4.29534108 8.47306257 11.32413319 2.28489288 9.10392280 4.49575305 1.83888795 8.36552825 12.16456373 2.70938187 5.61923187 8.39061047 0.28934443 6.25200648 7.65413605 8.94029793 5.19903828 15.92975129 5.44645962 9.61874407 2.44216134 5.61773865 0.77525937 10.33697416 7.97477322 1.89250363 6.00259566 7.66311469 1.96428380 13.03173064 6.34807203 2.30088575 2.53032251 6.42911749 3.15709059 9.60395157 8.57547956 4.32833009 6.63676609 9.03560401 4.16262208 13.72017714 9.51131538 3.20221439 4.34874342 9.23203752 3.17467139 11.40587214 6.98898801 3.94268206 4.55148891 6.89401860 4.24131857 12.04788545 7.40348147 0.94330416 8.42360953 6.50838919 0.95001069 15.22331560 4.96210037 1.80524071 7.91039668 3.83151008 1.48875056 15.48489197 5.40974702 4.75820953 2.47044534 5.73782678 5.63543814 10.25661488 8.05978958 6.77225095 5.88407620 8.24374753 6.99411752 13.69696898 6.38817858 7.16376603 2.51242728 6.32808565 8.08806331 9.62084715 8.67768169 9.19783710 6.59029564 8.65662012 9.53469035 13.90188270 9.60863921 8.12604005 4.27781893 9.13650411 8.06737369 11.37972169 7.09137061 8.85605361 4.48321315 6.76910509 8.82087934 12.15924120 7.57318572 6.05444458 8.42242995 6.52808119 5.63620365 15.08870882 5.07830460 6.63345802 7.82360556 4.08080594 5.71484382 15.90690040 5.58872192 3.37172376 16.11432181 5.24392072 2.51756600 13.55628857 8.05097214 7.54573451 16.35084486 1.18896967 3.57220204 15.79127285 1.73489510 6.27621517 14.83211083 5.92297733 5.41777196 17.75237161 3.55829056 6.75266457 18.74380854 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 6.00391005 2.17314180 13.03410363 0.78689564 0.11123794 14.51655357 7.47357626 8.32212792 16.26644313 1.47341047 2.63753904 15.84887355 1.31930492 5.93404269 15.64412898 6.84160381 5.27459301 18.03386784 4.41895158 6.29658762 18.78173678 3.37399117 6.75915332 17.78099742 -------------------------------------------------------------------------------------------------------- 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 426158. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12092. 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 1354 Maximum index for augmentation-charges 1354 (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) : 0.4232353E+04 (-0.2386404E+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 = 46007.81134642 -Hartree energ DENC = -76112.55723823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.85375910 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00674912 eigenvalues EBANDS = -1935.80767537 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4232.35335921 eV energy without entropy = 4232.36010833 energy(sigma->0) = 4232.35560891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4662994E+04 (-0.4560106E+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 = 46007.81134642 -Hartree energ DENC = -76112.55723823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.85375910 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02460367 eigenvalues EBANDS = -6598.83336819 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.64098082 eV energy without entropy = -430.66558449 energy(sigma->0) = -430.64918204 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5128707E+03 (-0.5106500E+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 = 46007.81134642 -Hartree energ DENC = -76112.55723823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.85375910 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01205067 eigenvalues EBANDS = -7111.69149290 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.51165852 eV energy without entropy = -943.52370920 energy(sigma->0) = -943.51567541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1220626E+02 (-0.1216187E+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 = 46007.81134642 -Hartree energ DENC = -76112.55723823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.85375910 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01199323 eigenvalues EBANDS = -7123.89769556 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.71791863 eV energy without entropy = -955.72991186 energy(sigma->0) = -955.72191637 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.3949991E+00 (-0.3944775E+00) number of electron 559.9999879 magnetization augmentation part 51.8853477 magnetization Broyden mixing: rms(total) = 0.81258E+01 rms(broyden)= 0.81202E+01 rms(prec ) = 0.84374E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46007.81134642 -Hartree energ DENC = -76112.55723823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.85375910 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01197827 eigenvalues EBANDS = -7124.29267971 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -956.11291774 eV energy without entropy = -956.12489601 energy(sigma->0) = -956.11691050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1080544E+03 (-0.4708822E+02) number of electron 559.9999894 magnetization augmentation part 42.2425410 magnetization Broyden mixing: rms(total) = 0.37639E+01 rms(broyden)= 0.37616E+01 rms(prec ) = 0.37966E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1348 1.1348 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46007.81134642 -Hartree energ DENC = -77417.66305852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.82582803 PAW double counting = 45921.74349246 -45525.11083617 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -5771.39406251 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -848.05852349 eV energy without entropy = -848.07011930 energy(sigma->0) = -848.06238876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4664927E+00 (-0.1439785E+01) number of electron 559.9999895 magnetization augmentation part 41.5626373 magnetization Broyden mixing: rms(total) = 0.14623E+01 rms(broyden)= 0.14620E+01 rms(prec ) = 0.14903E+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 = 46007.81134642 -Hartree energ DENC = -77626.06774794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.98915909 PAW double counting = 65593.97329114 -65197.00974404 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5574.01710225 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.59203076 eV energy without entropy = -847.60362660 energy(sigma->0) = -847.59589604 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.3379577E+00 (-0.9596504E-01) number of electron 559.9999895 magnetization augmentation part 41.7769398 magnetization Broyden mixing: rms(total) = 0.59241E+00 rms(broyden)= 0.59239E+00 rms(prec ) = 0.60970E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5580 1.0865 1.0865 2.5009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46007.81134642 -Hartree energ DENC = -77723.27834162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.96793000 PAW double counting = 75658.23521216 -75261.32453584 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5480.39445098 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.25407302 eV energy without entropy = -847.26566887 energy(sigma->0) = -847.25793831 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4657672E-01 (-0.4106639E-01) number of electron 559.9999895 magnetization augmentation part 41.7017267 magnetization Broyden mixing: rms(total) = 0.85595E-01 rms(broyden)= 0.85550E-01 rms(prec ) = 0.96193E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5012 2.5219 1.0374 1.0374 1.4082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46007.81134642 -Hartree energ DENC = -77847.55923954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.88350676 PAW double counting = 83499.83286445 -83103.49721606 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5361.40752517 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20749631 eV energy without entropy = -847.21909215 energy(sigma->0) = -847.21136159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.6397559E-02 (-0.7017049E-02) number of electron 559.9999895 magnetization augmentation part 41.6588965 magnetization Broyden mixing: rms(total) = 0.58853E-01 rms(broyden)= 0.58824E-01 rms(prec ) = 0.67140E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3869 2.5553 1.6691 1.0270 1.0270 0.6563 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46007.81134642 -Hartree energ DENC = -77870.78334620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.43609850 PAW double counting = 83062.32316077 -82665.95075721 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5338.77916298 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21389387 eV energy without entropy = -847.22548971 energy(sigma->0) = -847.21775915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.1503365E-03 (-0.6452472E-03) number of electron 559.9999895 magnetization augmentation part 41.6723057 magnetization Broyden mixing: rms(total) = 0.33065E-01 rms(broyden)= 0.33061E-01 rms(prec ) = 0.42001E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4777 2.5013 2.2662 1.0307 1.0307 1.0188 1.0188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46007.81134642 -Hartree energ DENC = -77881.60781980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54047892 PAW double counting = 82848.44726060 -82451.99293944 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5328.14083707 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21374353 eV energy without entropy = -847.22533938 energy(sigma->0) = -847.21760881 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.1513862E-02 (-0.7042901E-03) number of electron 559.9999895 magnetization augmentation part 41.6728892 magnetization Broyden mixing: rms(total) = 0.11696E-01 rms(broyden)= 0.11684E-01 rms(prec ) = 0.20780E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5059 2.9619 2.5202 1.1486 1.1486 0.9034 0.9294 0.9294 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46007.81134642 -Hartree energ DENC = -77898.68108513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.68064599 PAW double counting = 82527.59065991 -82131.06931315 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5311.27627827 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21525739 eV energy without entropy = -847.22685324 energy(sigma->0) = -847.21912267 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.3420183E-02 (-0.4350876E-03) number of electron 559.9999895 magnetization augmentation part 41.6780616 magnetization Broyden mixing: rms(total) = 0.13472E-01 rms(broyden)= 0.13466E-01 rms(prec ) = 0.17595E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5041 3.1329 2.5404 1.1479 1.1479 1.1471 1.1471 0.8849 0.8849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46007.81134642 -Hartree energ DENC = -77911.24005946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75081718 PAW double counting = 82433.46766175 -82036.89865514 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5298.83855516 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21867758 eV energy without entropy = -847.23027342 energy(sigma->0) = -847.22254286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.4021299E-02 (-0.2796010E-03) number of electron 559.9999895 magnetization augmentation part 41.6772260 magnetization Broyden mixing: rms(total) = 0.93638E-02 rms(broyden)= 0.93556E-02 rms(prec ) = 0.12244E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6023 3.5077 2.4421 2.2300 1.1354 1.1354 0.8973 1.0327 1.0200 1.0200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46007.81134642 -Hartree energ DENC = -77918.49790009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.77718136 PAW double counting = 82483.17038520 -82086.60177308 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5291.61070552 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22269888 eV energy without entropy = -847.23429472 energy(sigma->0) = -847.22656416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.4908786E-02 (-0.1219570E-03) number of electron 559.9999895 magnetization augmentation part 41.6752643 magnetization Broyden mixing: rms(total) = 0.35866E-02 rms(broyden)= 0.35803E-02 rms(prec ) = 0.53730E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7160 4.8432 2.7776 2.4844 1.0794 1.0794 1.0864 1.0864 0.9217 0.9217 0.8800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46007.81134642 -Hartree energ DENC = -77927.10230246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81074076 PAW double counting = 82582.05260914 -82185.49169063 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5283.03707774 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22760766 eV energy without entropy = -847.23920351 energy(sigma->0) = -847.23147294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.2212779E-02 (-0.4066967E-04) number of electron 559.9999895 magnetization augmentation part 41.6739537 magnetization Broyden mixing: rms(total) = 0.36656E-02 rms(broyden)= 0.36642E-02 rms(prec ) = 0.43288E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7144 5.3496 2.8267 2.4699 1.0212 1.0212 1.0213 1.0213 1.1992 1.1143 0.9640 0.8499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46007.81134642 -Hartree energ DENC = -77931.18877005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81558253 PAW double counting = 82596.98052614 -82200.42379139 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5278.95348092 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22982044 eV energy without entropy = -847.24141629 energy(sigma->0) = -847.23368572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1047745E-02 (-0.1899743E-04) number of electron 559.9999895 magnetization augmentation part 41.6741146 magnetization Broyden mixing: rms(total) = 0.24893E-02 rms(broyden)= 0.24878E-02 rms(prec ) = 0.29598E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7290 5.6624 2.8264 2.4555 1.3375 1.3375 1.2828 1.0547 1.0547 0.8758 0.8758 0.9921 0.9921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46007.81134642 -Hartree energ DENC = -77932.26414535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81076232 PAW double counting = 82581.53172806 -82184.97559542 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5277.87373105 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23086819 eV energy without entropy = -847.24246403 energy(sigma->0) = -847.23473347 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2364 total energy-change (2. order) :-0.7316542E-03 (-0.2750642E-05) number of electron 559.9999895 magnetization augmentation part 41.6743740 magnetization Broyden mixing: rms(total) = 0.13328E-02 rms(broyden)= 0.13325E-02 rms(prec ) = 0.17034E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8730 6.9076 3.2406 2.5431 2.4711 0.9677 0.9677 1.1759 1.1759 0.8659 1.0422 1.0422 0.9741 0.9741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46007.81134642 -Hartree energ DENC = -77932.93813129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80742206 PAW double counting = 82570.77763344 -82174.22218053 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5277.19645678 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23159984 eV energy without entropy = -847.24319569 energy(sigma->0) = -847.23546512 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.5532797E-03 (-0.4018680E-05) number of electron 559.9999895 magnetization augmentation part 41.6747221 magnetization Broyden mixing: rms(total) = 0.72029E-03 rms(broyden)= 0.71958E-03 rms(prec ) = 0.86650E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8620 7.0963 3.4195 2.6195 2.4783 1.2485 1.2485 0.9881 0.9881 1.0302 1.0302 0.8723 0.8723 1.0882 1.0882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46007.81134642 -Hartree energ DENC = -77933.64035209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80474579 PAW double counting = 82563.97456498 -82167.41985531 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5276.49136975 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23215312 eV energy without entropy = -847.24374897 energy(sigma->0) = -847.23601840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2670 total energy-change (2. order) :-0.9600636E-04 (-0.3183786E-05) number of electron 559.9999895 magnetization augmentation part 41.6744401 magnetization Broyden mixing: rms(total) = 0.67945E-03 rms(broyden)= 0.67830E-03 rms(prec ) = 0.75443E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8216 7.3538 3.5506 2.8049 2.4765 1.2584 1.2584 0.9834 0.9834 1.1264 1.1264 0.9133 0.9133 0.9585 0.8081 0.8081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46007.81134642 -Hartree energ DENC = -77933.77705698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80767816 PAW double counting = 82565.51575724 -82168.96085813 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5276.35788268 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23224913 eV energy without entropy = -847.24384497 energy(sigma->0) = -847.23611441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.3284833E-04 (-0.3393825E-06) number of electron 559.9999895 magnetization augmentation part 41.6745905 magnetization Broyden mixing: rms(total) = 0.58989E-03 rms(broyden)= 0.58985E-03 rms(prec ) = 0.63789E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8245 7.4013 3.7512 2.8184 2.4503 1.6403 1.2586 1.2586 1.0537 1.0537 0.8605 0.9023 0.9023 0.9752 0.9752 0.9448 0.9448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46007.81134642 -Hartree energ DENC = -77933.82531509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80732452 PAW double counting = 82564.86779945 -82168.31184384 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5276.31036027 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23228197 eV energy without entropy = -847.24387782 energy(sigma->0) = -847.23614726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.1968627E-04 (-0.2048575E-06) number of electron 559.9999895 magnetization augmentation part 41.6746199 magnetization Broyden mixing: rms(total) = 0.27389E-03 rms(broyden)= 0.27378E-03 rms(prec ) = 0.30888E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9059 7.8337 4.6884 2.9327 2.4975 2.2270 1.2476 1.2476 0.9910 0.9910 0.9695 0.9695 1.0112 1.0112 1.0244 1.0264 0.8654 0.8654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46007.81134642 -Hartree energ DENC = -77933.86672896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80793616 PAW double counting = 82567.05044419 -82170.49396262 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5276.27010368 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23230166 eV energy without entropy = -847.24389751 energy(sigma->0) = -847.23616694 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.8368566E-05 (-0.1599744E-06) number of electron 559.9999895 magnetization augmentation part 41.6746199 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46007.81134642 -Hartree energ DENC = -77933.92907186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80853715 PAW double counting = 82567.55324308 -82170.99649190 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5276.20863975 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23231003 eV energy without entropy = -847.24390588 energy(sigma->0) = -847.23617531 -------------------------------------------------------------------------------------------------------- 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 -90.3134 2 -90.3002 3 -90.2510 4 -89.9480 5 -90.0531 6 -90.2173 7 -90.4186 8 -90.1681 9 -90.2369 10 -90.2044 11 -89.9187 12 -90.4419 13 -90.2039 14 -90.3701 15 -90.4619 16 -90.2814 17 -91.1961 18 -89.9648 19 -90.4064 20 -90.1888 21 -90.4762 22 -90.2421 23 -90.1674 24 -90.6443 25 -89.9420 26 -90.5937 27 -90.1820 28 -91.1886 29 -90.7748 30 -90.7181 31 -90.4906 32 -75.4330 33 -76.3320 34 -76.1496 35 -76.0032 36 -76.4486 37 -76.1226 38 -76.1396 39 -75.9562 40 -76.0574 41 -76.2413 42 -76.0647 43 -75.6986 44 -76.1980 45 -76.3140 46 -76.1989 47 -76.7601 48 -75.4626 49 -75.9561 50 -76.0982 51 -76.2088 52 -76.4125 53 -76.1892 54 -76.1575 55 -76.2227 56 -76.0439 57 -76.3595 58 -76.0437 59 -76.3599 60 -76.1121 61 -76.0634 62 -76.4856 63 -75.4655 64 -76.5239 65 -76.1319 66 -76.9468 67 -76.5047 68 -76.4360 69 -76.1131 70 -76.6025 71 -76.0673 72 -76.3698 73 -76.0526 74 -76.5522 75 -76.2758 76 -76.7983 77 -76.2927 78 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----------------------------------------------------------------------------------- 1.25824 1.24101 9.03691 0.021796 0.095127 0.058238 3.65212 1.18156 7.18930 -0.085161 -0.053549 -0.086206 2.93967 0.85574 14.24893 -0.000300 -0.008116 -0.007696 0.98910 3.84707 3.50002 -0.006488 -0.017432 -0.035825 0.92085 3.69558 10.83033 -0.067101 0.541246 -0.607908 3.43530 3.58730 5.34971 -0.010554 0.014040 -0.086515 3.37149 3.35143 12.55450 -0.005672 0.011973 0.025582 1.26609 6.12413 8.94221 -0.114452 -0.222304 0.243196 3.70954 6.05660 7.17783 -0.034561 0.002305 0.037293 3.23544 5.73562 14.48457 -0.028943 -0.002898 -0.042371 1.11662 8.70475 3.42756 0.001311 -0.009616 -0.043805 0.87078 8.50959 10.85368 0.416725 -0.283246 -0.037310 3.51474 8.46827 5.34655 -0.020695 -0.033055 -0.095513 3.38977 8.16249 12.63547 -0.012214 -0.013716 0.010081 6.09869 1.66134 9.05363 0.036573 -0.040210 -0.235130 8.48284 0.93746 7.21389 0.066954 -0.037738 -0.120807 7.94316 1.18279 14.44674 -0.004213 -0.003607 -0.006950 5.82459 3.56938 3.47336 0.044073 -0.007439 -0.016188 5.85726 4.11193 10.79327 -0.244078 0.867852 -0.173018 8.26296 3.36034 5.36980 0.009657 0.069238 -0.090716 8.19004 3.44249 12.55515 -0.005953 0.007725 -0.010575 6.17059 6.58832 9.01652 -0.059611 -0.084659 0.101589 8.54518 5.86533 7.14066 0.077479 0.016143 0.014123 7.97736 6.37407 15.21079 0.002385 -0.002142 -0.011405 5.89578 8.44666 3.45139 0.049507 -0.008971 0.000397 5.76001 8.98597 10.84576 0.412566 -0.655155 0.577164 8.36136 8.25931 5.29831 0.011295 0.002258 -0.110148 8.22001 8.33730 12.75276 -0.004921 -0.018186 0.002502 9.41147 3.75852 15.25722 0.006180 0.008986 0.004075 5.29967 2.09683 15.15658 -0.010218 0.006204 -0.015258 5.52069 5.01235 16.21430 0.117147 -0.007615 0.056453 0.70693 0.14143 2.41478 -0.016813 -0.014993 0.022781 0.80354 0.27316 10.26625 -0.095796 -0.027274 0.008775 2.94701 2.33916 6.28181 0.005633 0.006145 0.038149 2.88994 1.80856 12.91780 -0.015944 -0.002661 -0.003428 1.51405 2.61122 2.51433 0.000762 0.037659 0.012001 1.53129 2.68814 9.71572 -0.027865 -0.181855 -0.068595 4.08418 4.76374 6.26957 0.021590 -0.069103 -0.006131 3.51501 4.24024 13.92454 0.019843 -0.030686 -0.008970 4.54227 3.00340 4.30632 0.032531 -0.020756 0.012464 4.37915 3.64663 11.25426 -0.460258 -0.663782 1.095967 2.17960 4.23687 4.54798 -0.037272 0.019575 0.021492 1.95131 3.97081 12.01668 0.010660 0.005739 0.002954 2.61443 0.67776 8.34077 0.024756 -0.005717 -0.010127 1.47414 0.66748 14.93396 0.003913 0.001630 0.011232 0.14594 1.40314 7.86828 -0.033741 0.024233 -0.016210 8.73881 2.23729 15.43284 0.016356 -0.005065 0.002508 0.50429 5.06347 2.56386 -0.008638 -0.017728 0.024181 0.70026 5.12930 10.09721 -0.305509 0.182939 -0.508563 3.01379 7.22496 6.27768 -0.012016 0.051369 -0.007978 3.74288 6.71133 13.26990 -0.019941 0.010346 -0.029897 1.62502 7.42434 2.49227 0.003446 0.007064 0.024817 1.41301 7.57706 9.64875 -0.049323 0.133610 -0.005298 4.11910 9.66193 6.27926 0.021212 -0.022117 0.027678 3.67752 9.21321 13.84194 -0.003063 0.015548 0.003849 4.65353 7.88023 4.34164 0.015578 0.004685 0.032719 4.29534 8.47306 11.32413 0.165101 -0.057778 -0.002655 2.28489 9.10392 4.49575 -0.011333 0.025991 0.035774 1.83889 8.36553 12.16456 -0.009064 0.031589 0.000902 2.70938 5.61923 8.39061 0.073144 0.018008 -0.073707 0.28934 6.25201 7.65414 -0.020408 0.063685 -0.086787 8.94030 5.19904 15.92975 -0.016577 -0.004028 0.003162 5.44646 9.61874 2.44216 0.012583 -0.010814 0.014807 5.61774 0.77526 10.33697 0.067824 -0.057140 0.260258 7.97477 1.89250 6.00260 -0.025443 0.022739 0.043298 7.66311 1.96428 13.03173 -0.002439 -0.002177 0.002275 6.34807 2.30089 2.53032 -0.009240 0.026394 0.007437 6.42912 3.15709 9.60395 0.086693 -0.052593 0.208206 8.57548 4.32833 6.63677 -0.011455 -0.088863 -0.032415 9.03560 4.16262 13.72018 0.005731 -0.002468 -0.000577 9.51132 3.20221 4.34874 0.052145 -0.032690 0.004832 9.23204 3.17467 11.40587 1.104625 -0.329877 -1.755443 6.98899 3.94268 4.55149 -0.044331 0.012692 0.015384 6.89402 4.24132 12.04789 0.000553 -0.007223 -0.004467 7.40348 0.94330 8.42361 -0.098520 0.025847 0.087534 6.50839 0.95001 15.22332 -0.010472 0.011987 0.000500 4.96210 1.80524 7.91040 0.078824 0.018203 0.097788 3.83151 1.48875 15.48489 0.007400 0.007168 -0.007459 5.40975 4.75821 2.47045 -0.007716 -0.002498 -0.007625 5.73783 5.63544 10.25661 -0.197812 0.060179 -0.332204 8.05979 6.77225 5.88408 -0.032986 0.041263 0.007833 8.24375 6.99412 13.69697 0.006776 -0.001769 0.012890 6.38818 7.16377 2.51243 0.009258 0.017970 0.014582 6.32809 8.08806 9.62085 -0.015601 0.131434 -0.042994 8.67768 9.19784 6.59030 0.012523 -0.019830 0.023596 8.65662 9.53469 13.90188 -0.000312 0.010831 0.000953 9.60864 8.12604 4.27782 0.060439 -0.026294 0.024119 9.13650 8.06737 11.37972 -0.626396 0.494414 1.538676 7.09137 8.85605 4.48321 -0.050646 0.037188 0.003620 6.76911 8.82088 12.15924 0.005802 0.002294 0.005167 7.57319 6.05444 8.42243 -0.026343 -0.004993 0.000262 6.52808 5.63620 15.08871 -0.035071 -0.001952 -0.003946 5.07830 6.63346 7.82361 0.013475 0.023251 -0.041851 4.08081 5.71484 15.90690 -0.045105 0.042068 -0.014782 5.58872 3.37172 16.11432 -0.004348 0.020690 -0.019794 5.24392 2.51757 13.55629 -0.003103 -0.020956 0.003901 8.05097 7.54573 16.35084 -0.008406 -0.010317 -0.005341 1.18897 3.57220 15.79127 -0.000941 -0.002120 0.003083 1.73490 6.27622 14.83211 -0.005480 -0.030904 0.003094 5.92298 5.41777 17.75237 -0.033299 0.001850 -0.047550 3.55829 6.75266 18.74381 -0.221593 0.105571 -0.189174 1.01464 1.08523 2.51103 0.003121 -0.016196 -0.013606 1.95568 2.89529 1.69761 0.007385 -0.015219 -0.005453 0.94436 5.95778 2.56480 0.010841 0.012326 -0.012075 2.05618 7.67303 1.65822 0.000119 -0.016208 0.000744 5.78160 0.81113 2.52924 0.002281 -0.015313 -0.027737 6.72430 2.56641 1.67514 0.000365 -0.011938 0.003931 5.78424 5.68039 2.53562 0.013013 0.019865 -0.010826 6.77779 7.41649 1.65929 0.004042 -0.018337 0.004774 6.00391 2.17314 13.03410 -0.006847 -0.002079 -0.012723 0.78690 0.11124 14.51655 0.007846 0.001223 -0.001563 7.47358 8.32213 16.26644 -0.008817 -0.014134 -0.012493 1.47341 2.63754 15.84887 0.008651 -0.001883 0.003203 1.31930 5.93404 15.64413 0.030452 0.012867 0.024411 6.84160 5.27459 18.03387 -0.023065 0.016344 0.021618 4.41895 6.29659 18.78174 0.082836 -0.017750 -0.002176 3.37399 6.75915 17.78100 0.030704 0.008168 0.311091 ----------------------------------------------------------------------------------- total drift: 0.069081 0.022237 0.000740 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -847.2323100290 eV energy without entropy= -847.2439058758 energy(sigma->0) = -847.23617531 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.998 0.530 2.152 6 0.619 0.975 0.509 2.103 7 0.604 0.924 0.472 2.000 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.624 0.971 0.493 2.089 11 0.627 0.983 0.505 2.115 12 0.619 0.980 0.514 2.114 13 0.619 0.975 0.508 2.102 14 0.622 0.982 0.513 2.117 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.621 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 0.557 2.225 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.944 0.468 2.031 25 0.629 0.982 0.500 2.112 26 0.616 0.965 0.501 2.082 27 0.617 0.981 0.518 2.116 28 0.602 0.902 0.441 1.944 29 0.624 0.960 0.478 2.061 30 0.627 0.973 0.490 2.090 31 0.625 0.971 0.491 2.087 32 1.239 2.972 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.227 35 1.237 2.977 0.006 4.220 36 1.238 2.973 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.233 2.996 0.005 4.234 39 1.236 3.001 0.006 4.242 40 1.235 2.990 0.006 4.230 41 1.234 2.979 0.005 4.218 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 2.962 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 4.229 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.241 2.951 0.006 4.198 63 1.240 2.971 0.009 4.219 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.236 66 1.242 2.993 0.007 4.242 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.002 0.005 4.240 70 1.241 2.996 0.007 4.244 71 1.230 3.006 0.005 4.240 72 1.233 3.021 0.006 4.260 73 1.232 2.996 0.005 4.233 74 1.237 2.996 0.006 4.240 75 1.232 3.005 0.005 4.242 76 1.241 2.954 0.007 4.202 77 1.231 3.005 0.005 4.241 78 1.244 2.968 0.008 4.219 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 4.209 83 1.238 2.973 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.234 2.950 0.005 4.189 87 1.229 3.009 0.004 4.242 88 1.239 2.961 0.006 4.206 89 1.233 2.995 0.005 4.233 90 1.229 2.979 0.004 4.212 91 1.231 3.008 0.005 4.244 92 1.240 2.983 0.006 4.230 93 1.231 3.007 0.005 4.242 94 1.239 2.974 0.006 4.219 95 1.233 2.988 0.005 4.225 96 1.243 2.986 0.010 4.239 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 2.964 0.010 4.214 101 1.250 2.932 0.015 4.197 102 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 0.155 0.006 0.000 0.162 117 0.155 0.005 0.000 0.161 -------------------------------------------------- tot 108.13 239.33 16.13 363.59 total amount of memory used by VASP MPI-rank0 426158. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12092. 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): 1050.946 User time (sec): 865.378 System time (sec): 185.568 Elapsed time (sec): 1053.129 Maximum memory used (kb): 939720. Average memory used (kb): N/A Minor page faults: 289312 Major page faults: 0 Voluntary context switches: 22887