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 02:45:57 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 0.609- 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 0.345 0.536- 39 1.63 43 1.64 35 1.66 41 1.68 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 0.331 0.589 0.618- 39 1.62 99 1.63 51 1.64 94 1.66 11 0.115 0.893 0.146- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.089 0.873 0.463- 53 1.62 33 1.62 88 1.63 59 1.63 13 0.361 0.869 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.347 0.838 0.539- 51 1.62 57 1.63 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 47 1.65 76 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 0.352 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 0.817 0.655 0.650- 92 1.63 97 1.64 82 1.66 62 1.68 25 0.605 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.591 0.922 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.858 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.843 0.855 0.544- 90 1.64 82 1.64 88 1.68 86 1.72 29 0.965 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67 30 0.543 0.217 0.648- 95 1.62 78 1.62 96 1.65 76 1.67 31 0.567 0.515 0.695- 92 1.63 100 1.64 95 1.64 94 1.66 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 0.298 0.186 0.552- 3 1.64 7 1.66 36 0.155 0.268 0.107- 103 0.97 4 1.67 37 0.157 0.276 0.415- 1 1.62 5 1.62 38 0.419 0.489 0.268- 9 1.62 6 1.63 39 0.360 0.435 0.595- 10 1.62 7 1.63 40 0.466 0.308 0.184- 6 1.63 18 1.63 41 0.449 0.374 0.480- 19 1.62 7 1.68 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 0.152 0.068 0.638- 111 0.98 3 1.63 46 0.015 0.144 0.336- 16 1.62 1 1.62 47 0.898 0.229 0.659- 17 1.65 29 1.67 48 0.052 0.520 0.109- 104 1.00 4 1.61 49 0.072 0.526 0.431- 5 1.63 8 1.63 50 0.309 0.741 0.268- 9 1.63 13 1.63 51 0.380 0.688 0.565- 14 1.62 10 1.64 52 0.167 0.762 0.106- 105 0.97 11 1.67 53 0.145 0.778 0.412- 12 1.62 8 1.62 54 0.423 0.992 0.268- 2 1.63 13 1.63 55 0.378 0.945 0.591- 3 1.62 14 1.63 56 0.478 0.809 0.185- 13 1.63 25 1.63 57 0.441 0.870 0.483- 26 1.62 14 1.63 58 0.234 0.934 0.192- 13 1.62 11 1.63 59 0.188 0.862 0.519- 12 1.63 14 1.63 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 0.916 0.534 0.680- 29 1.66 24 1.68 63 0.559 0.987 0.104- 106 1.00 25 1.61 64 0.577 0.080 0.441- 26 1.62 15 1.63 65 0.818 0.194 0.256- 16 1.62 20 1.62 66 0.786 0.201 0.556- 17 1.64 21 1.64 67 0.651 0.236 0.108- 107 0.97 18 1.67 68 0.660 0.324 0.410- 15 1.63 19 1.63 69 0.880 0.444 0.283- 23 1.62 20 1.62 70 0.926 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 0.099 0.650- 17 1.65 30 1.67 77 0.509 0.185 0.338- 15 1.62 2 1.62 78 0.393 0.152 0.661- 30 1.62 3 1.65 79 0.555 0.488 0.105- 108 1.00 18 1.61 80 0.589 0.578 0.438- 19 1.62 22 1.62 81 0.827 0.695 0.251- 23 1.62 27 1.63 82 0.843 0.717 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 0.887 0.978 0.594- 17 1.66 28 1.72 87 0.986 0.834 0.183- 27 1.62 11 1.62 88 0.938 0.828 0.486- 12 1.63 28 1.68 89 0.728 0.909 0.191- 27 1.62 25 1.63 90 0.694 0.905 0.519- 28 1.64 26 1.66 91 0.777 0.621 0.360- 22 1.61 23 1.62 92 0.667 0.581 0.646- 31 1.63 24 1.63 93 0.521 0.681 0.334- 22 1.62 9 1.62 94 0.417 0.588 0.679- 31 1.66 10 1.66 95 0.570 0.347 0.689- 30 1.62 31 1.64 96 0.539 0.261 0.580- 110 0.98 30 1.65 97 0.827 0.776 0.698- 112 0.97 24 1.64 98 0.121 0.367 0.674- 113 0.98 29 1.62 99 0.175 0.641 0.631- 114 0.97 10 1.63 100 0.612 0.548 0.760- 115 0.97 31 1.64 101 0.360 0.696 0.800- 116 0.97 117 1.00 102 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 0.615 0.223 0.557- 96 0.98 111 0.082 0.011 0.620- 45 0.98 112 0.766 0.855 0.694- 97 0.97 113 0.151 0.271 0.677- 98 0.98 114 0.130 0.609 0.666- 99 0.97 115 0.708 0.539 0.771- 100 0.97 116 0.446 0.647 0.800- 101 0.97 117 0.342 0.696 0.758- 101 1.00 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 0.302358660 0.087564710 0.608527780 0.101505090 0.394800890 0.149396730 0.094500930 0.379254990 0.462287630 0.352544350 0.368142890 0.228349920 0.346056550 0.344501540 0.536175300 0.129931190 0.628481880 0.381694370 0.380687870 0.621551870 0.306382490 0.330693960 0.588731980 0.618107940 0.114591750 0.893315570 0.146303740 0.089363040 0.873287100 0.463284370 0.360695780 0.869046620 0.228215260 0.347148940 0.838146410 0.539266890 0.625871170 0.170492830 0.386450170 0.870542010 0.096205750 0.307921610 0.814747140 0.120997750 0.616724030 0.597741670 0.366303200 0.148258790 0.601094730 0.421982620 0.460705990 0.847977380 0.344851180 0.229207620 0.839986290 0.352377650 0.535812830 0.633249870 0.676118660 0.384866170 0.876939460 0.601922530 0.304795670 0.817150340 0.654813470 0.649831470 0.605048260 0.866828810 0.147321180 0.591114920 0.922174830 0.462946460 0.858074970 0.847602800 0.226156010 0.842836170 0.855005520 0.544387370 0.965174440 0.385530900 0.651265370 0.543272200 0.216578610 0.647773120 0.566730090 0.514992200 0.694587740 0.072547710 0.014514230 0.103073870 0.082462280 0.028032950 0.438210170 0.302433900 0.240054190 0.268136210 0.297733480 0.185685280 0.551805430 0.155377600 0.267973470 0.107323060 0.157147340 0.275867080 0.414711210 0.419133920 0.488873600 0.267613630 0.360175180 0.435213260 0.594591350 0.466145670 0.308220310 0.183813540 0.449404890 0.374230920 0.480382830 0.223678930 0.434804240 0.194128540 0.200073890 0.407239440 0.513019810 0.268303470 0.069554680 0.356021960 0.152150880 0.067853640 0.637921360 0.014977020 0.143995640 0.335854020 0.897529820 0.228810870 0.658639600 0.051752090 0.519632810 0.109437080 0.071863500 0.526388760 0.430994670 0.309286780 0.741453380 0.267959750 0.380256580 0.688122040 0.565488680 0.166765770 0.761914780 0.106381600 0.145008760 0.777587070 0.411852740 0.422718310 0.991544910 0.268027310 0.377994380 0.945178240 0.591018110 0.477563390 0.808700190 0.185321140 0.440804600 0.869538620 0.483365540 0.234484590 0.934279950 0.191899200 0.188143300 0.861883660 0.519439890 0.278047300 0.576667420 0.358149440 0.029693650 0.641605210 0.326713360 0.916479600 0.533742770 0.679970240 0.558936860 0.987112910 0.104242560 0.576514180 0.079560130 0.441229100 0.818402230 0.194216080 0.256218100 0.785920590 0.200591410 0.556176650 0.651463830 0.236125840 0.108005680 0.659781030 0.323992910 0.409940360 0.880049050 0.444190060 0.283287380 0.925967460 0.426585180 0.585735430 0.976088160 0.328623690 0.185624160 0.947427580 0.325797120 0.486854530 0.717237120 0.404613360 0.194278260 0.707256620 0.434845840 0.514283310 0.759774050 0.096805540 0.359557990 0.667716850 0.098920720 0.650419220 0.509230030 0.185260820 0.337651730 0.393314060 0.152370130 0.661492070 0.555169270 0.488305960 0.105449850 0.588838090 0.578330570 0.437799000 0.827126940 0.694994720 0.251159150 0.842690390 0.717090310 0.584854600 0.655579720 0.735173520 0.107241830 0.649412750 0.830028500 0.410661540 0.890537430 0.943917800 0.281303810 0.887184650 0.977646630 0.593675970 0.986075910 0.833925820 0.182596780 0.937623570 0.827905250 0.485738310 0.727744020 0.908842650 0.191363940 0.694332060 0.905217350 0.519006590 0.777189760 0.621330640 0.359507640 0.666993020 0.581272850 0.646139850 0.521155360 0.680751250 0.333947090 0.417168950 0.588055260 0.679400250 0.569961060 0.347182580 0.688995430 0.538903630 0.261434360 0.579680300 0.827217120 0.776298270 0.698074450 0.120996750 0.367194990 0.674419370 0.174885890 0.641316820 0.630911400 0.611941470 0.548288050 0.760399380 0.360166260 0.696373000 0.800209950 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 0.615323770 0.223397700 0.557267930 0.081969970 0.011117750 0.619743850 0.766203240 0.854742090 0.694199180 0.150702860 0.271421810 0.676694840 0.130065770 0.609463160 0.665566830 0.707795410 0.538825940 0.770712540 0.446337950 0.646867330 0.799987840 0.342375300 0.695989480 0.758200320 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 0.30235866 0.08756471 0.60852778 0.10150509 0.39480089 0.14939673 0.09450093 0.37925499 0.46228763 0.35254435 0.36814289 0.22834992 0.34605655 0.34450154 0.53617530 0.12993119 0.62848188 0.38169437 0.38068787 0.62155187 0.30638249 0.33069396 0.58873198 0.61810794 0.11459175 0.89331557 0.14630374 0.08936304 0.87328710 0.46328437 0.36069578 0.86904662 0.22821526 0.34714894 0.83814641 0.53926689 0.62587117 0.17049283 0.38645017 0.87054201 0.09620575 0.30792161 0.81474714 0.12099775 0.61672403 0.59774167 0.36630320 0.14825879 0.60109473 0.42198262 0.46070599 0.84797738 0.34485118 0.22920762 0.83998629 0.35237765 0.53581283 0.63324987 0.67611866 0.38486617 0.87693946 0.60192253 0.30479567 0.81715034 0.65481347 0.64983147 0.60504826 0.86682881 0.14732118 0.59111492 0.92217483 0.46294646 0.85807497 0.84760280 0.22615601 0.84283617 0.85500552 0.54438737 0.96517444 0.38553090 0.65126537 0.54327220 0.21657861 0.64777312 0.56673009 0.51499220 0.69458774 0.07254771 0.01451423 0.10307387 0.08246228 0.02803295 0.43821017 0.30243390 0.24005419 0.26813621 0.29773348 0.18568528 0.55180543 0.15537760 0.26797347 0.10732306 0.15714734 0.27586708 0.41471121 0.41913392 0.48887360 0.26761363 0.36017518 0.43521326 0.59459135 0.46614567 0.30822031 0.18381354 0.44940489 0.37423092 0.48038283 0.22367893 0.43480424 0.19412854 0.20007389 0.40723944 0.51301981 0.26830347 0.06955468 0.35602196 0.15215088 0.06785364 0.63792136 0.01497702 0.14399564 0.33585402 0.89752982 0.22881087 0.65863960 0.05175209 0.51963281 0.10943708 0.07186350 0.52638876 0.43099467 0.30928678 0.74145338 0.26795975 0.38025658 0.68812204 0.56548868 0.16676577 0.76191478 0.10638160 0.14500876 0.77758707 0.41185274 0.42271831 0.99154491 0.26802731 0.37799438 0.94517824 0.59101811 0.47756339 0.80870019 0.18532114 0.44080460 0.86953862 0.48336554 0.23448459 0.93427995 0.19189920 0.18814330 0.86188366 0.51943989 0.27804730 0.57666742 0.35814944 0.02969365 0.64160521 0.32671336 0.91647960 0.53374277 0.67997024 0.55893686 0.98711291 0.10424256 0.57651418 0.07956013 0.44122910 0.81840223 0.19421608 0.25621810 0.78592059 0.20059141 0.55617665 0.65146383 0.23612584 0.10800568 0.65978103 0.32399291 0.40994036 0.88004905 0.44419006 0.28328738 0.92596746 0.42658518 0.58573543 0.97608816 0.32862369 0.18562416 0.94742758 0.32579712 0.48685453 0.71723712 0.40461336 0.19427826 0.70725662 0.43484584 0.51428331 0.75977405 0.09680554 0.35955799 0.66771685 0.09892072 0.65041922 0.50923003 0.18526082 0.33765173 0.39331406 0.15237013 0.66149207 0.55516927 0.48830596 0.10544985 0.58883809 0.57833057 0.43779900 0.82712694 0.69499472 0.25115915 0.84269039 0.71709031 0.58485460 0.65557972 0.73517352 0.10724183 0.64941275 0.83002850 0.41066154 0.89053743 0.94391780 0.28130381 0.88718465 0.97764663 0.59367597 0.98607591 0.83392582 0.18259678 0.93762357 0.82790525 0.48573831 0.72774402 0.90884265 0.19136394 0.69433206 0.90521735 0.51900659 0.77718976 0.62133064 0.35950764 0.66699302 0.58127285 0.64613985 0.52115536 0.68075125 0.33394709 0.41716895 0.58805526 0.67940025 0.56996106 0.34718258 0.68899543 0.53890363 0.26143436 0.57968030 0.82721712 0.77629827 0.69807445 0.12099675 0.36719499 0.67441937 0.17488589 0.64131682 0.63091140 0.61194147 0.54828805 0.76039938 0.36016626 0.69637300 0.80020995 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 0.61532377 0.22339770 0.55726793 0.08196997 0.01111775 0.61974385 0.76620324 0.85474209 0.69419918 0.15070286 0.27142181 0.67669484 0.13006577 0.60946316 0.66556683 0.70779541 0.53882594 0.77071254 0.44633795 0.64686733 0.79998784 0.34237530 0.69598948 0.75820032 position of ions in cartesian coordinates (Angst): 1.25824390 1.24101145 9.03690520 3.65212271 1.18155697 7.18929855 2.94627954 0.85325855 14.25639410 0.98909808 3.84706621 3.50001878 0.92084730 3.69558198 10.83032666 3.43530496 3.58730213 5.34970885 3.37208576 3.35693325 12.56134335 1.26609109 6.12412855 8.94221356 3.70954443 6.05660032 7.17783093 3.22238777 5.73679281 14.48083502 1.11661868 8.70475278 3.42755720 0.87078206 8.50958895 10.85367797 3.51473510 8.46826836 5.34655408 3.38273036 8.16716683 12.63377213 6.09868896 1.66133669 9.05363092 8.48283992 0.93745961 7.21388894 7.93915685 1.17904080 14.44841322 5.82458611 3.56937560 3.47335949 5.85725940 4.11193368 10.79327251 8.26296294 3.36034025 5.36980277 8.18509521 3.43368058 12.55285152 6.17058937 6.58831658 9.01652147 8.54517872 5.86532575 7.14065542 7.96257440 6.38071199 15.22404373 5.89578386 8.44665731 3.45139346 5.76001294 8.98596664 10.84576152 8.36135709 8.25931292 5.29831063 8.21286535 8.33144739 12.75373310 9.40496860 3.75673646 15.25763668 5.29381816 2.11041128 15.17582137 5.52239935 5.01824879 16.27257930 0.70692810 0.14143130 2.41478164 0.80353884 0.27316204 10.26624764 2.94701270 2.33916484 6.28180932 2.90121030 1.80937679 12.92752104 1.51404906 2.61121924 2.51433031 1.53129397 2.68813710 9.71572152 4.08417504 4.76374080 6.26956649 3.50966221 4.24085727 13.92989588 4.54227258 3.00339733 4.30632479 4.37914506 3.64662584 11.25425522 2.17959907 4.23687165 4.54798131 1.94958401 3.96827142 12.01886394 2.61443487 0.67776306 8.34076855 1.48260686 0.66118758 14.94501749 0.14594088 1.40313959 7.86828051 8.74581778 2.22960634 15.43039778 0.50428893 5.06346838 2.56385689 0.70026094 5.12930052 10.09720521 3.01378936 7.22495900 6.27767528 3.70534180 6.70528136 13.24808784 1.62501903 7.42434143 2.49227408 1.41301176 7.57705724 9.64875420 4.11910248 9.66193090 6.27925805 3.68329820 9.21011923 13.84618316 4.65353049 7.88023344 4.34164437 4.29534108 8.47306257 11.32413319 2.28489288 9.10392280 4.49575305 1.83332852 8.39847019 12.16927152 2.70938187 5.61923187 8.39061047 0.28934443 6.25200648 7.65413605 8.93047050 5.20096035 15.93012519 5.44645962 9.61874407 2.44216134 5.61773865 0.77525937 10.33697416 7.97477322 1.89250363 6.00259566 7.65826172 1.95462689 13.02992858 6.34807203 2.30088575 2.53032251 6.42911749 3.15709059 9.60395157 8.57547956 4.32833009 6.63676609 9.02292324 4.15678250 13.72242222 9.51131538 3.20221439 4.34874342 9.23203752 3.17467139 11.40587214 6.98898801 3.94268206 4.55148891 6.89173483 4.23727702 12.04846482 7.40348147 0.94330416 8.42360953 6.50644666 0.96391515 15.23781335 4.96210037 1.80524071 7.91039668 3.83257806 1.48474331 15.49722454 5.40974702 4.75820953 2.47044534 5.73782678 5.63543814 10.25661488 8.05978958 6.77225095 5.88407620 8.21144482 6.98755745 13.70178642 6.38817858 7.16376603 2.51242728 6.32808565 8.08806331 9.62084715 8.67768169 9.19783710 6.59029564 8.64501113 9.52650161 13.90845065 9.60863921 8.12604005 4.27781893 9.13650411 8.06737369 11.37972169 7.09137061 8.85605361 4.48321315 6.76579378 8.82072753 12.15912031 7.57318572 6.05444458 8.42242995 6.49939342 5.66410866 15.13755764 5.07830460 6.63345802 7.82360556 4.06502774 5.73019863 15.91677165 5.55388296 3.38305816 16.14156446 5.25124942 2.54750006 13.58056457 8.06066833 7.56449876 16.35426483 1.17903105 3.57806548 15.80008119 1.70414408 6.24919632 14.78079039 5.96295350 5.34269421 17.81439335 3.50957529 6.78568135 18.74706264 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 5.99591172 2.17685868 13.05549474 0.79874162 0.10833491 14.51916060 7.46612956 8.32888044 16.26347625 1.46849689 2.64482097 15.85339017 1.26740248 5.93880406 15.59268671 6.89698497 5.25049238 18.05600676 4.34925981 6.30328226 18.74185912 3.33621448 6.78194421 17.76287447 -------------------------------------------------------------------------------------------------------- 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 426141. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12075. 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 1345 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) : 0.4230023E+04 (-0.2386228E+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 = 45802.25403179 -Hartree energ DENC = -75909.32732939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.69968913 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.01406981 eigenvalues EBANDS = -1935.64927894 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4230.02295919 eV energy without entropy = 4230.03702899 energy(sigma->0) = 4230.02764912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.4660885E+04 (-0.4557655E+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 = 45802.25403179 -Hartree energ DENC = -75909.32732939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.69968913 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01296106 eigenvalues EBANDS = -6596.56091525 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.86164625 eV energy without entropy = -430.87460731 energy(sigma->0) = -430.86596661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5125326E+03 (-0.5103313E+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 = 45802.25403179 -Hartree energ DENC = -75909.32732939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.69968913 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01175271 eigenvalues EBANDS = -7109.09226053 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.39419988 eV energy without entropy = -943.40595259 energy(sigma->0) = -943.39811745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1221679E+02 (-0.1217185E+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 = 45802.25403179 -Hartree energ DENC = -75909.32732939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.69968913 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01172331 eigenvalues EBANDS = -7121.30902083 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.61098958 eV energy without entropy = -955.62271289 energy(sigma->0) = -955.61489735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.3958435E+00 (-0.3953137E+00) number of electron 559.9999768 magnetization augmentation part 51.8803275 magnetization Broyden mixing: rms(total) = 0.81220E+01 rms(broyden)= 0.81164E+01 rms(prec ) = 0.84338E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45802.25403179 -Hartree energ DENC = -75909.32732939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.69968913 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01171797 eigenvalues EBANDS = -7121.70485894 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -956.00683303 eV energy without entropy = -956.01855100 energy(sigma->0) = -956.01073902 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1080365E+03 (-0.4711792E+02) number of electron 559.9999813 magnetization augmentation part 42.2325311 magnetization Broyden mixing: rms(total) = 0.37623E+01 rms(broyden)= 0.37600E+01 rms(prec ) = 0.37950E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1340 1.1340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45802.25403179 -Hartree energ DENC = -77214.44193653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.67141021 PAW double counting = 45899.80727026 -45503.15870627 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -5768.83117564 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.97033937 eV energy without entropy = -847.98193518 energy(sigma->0) = -847.97420464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4601065E+00 (-0.1436009E+01) number of electron 559.9999815 magnetization augmentation part 41.5570337 magnetization Broyden mixing: rms(total) = 0.14617E+01 rms(broyden)= 0.14614E+01 rms(prec ) = 0.14897E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2788 1.2788 1.2788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45802.25403179 -Hartree energ DENC = -77422.22318325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.78986116 PAW double counting = 65530.20518237 -65133.20965370 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5572.05523802 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.51023282 eV energy without entropy = -847.52182866 energy(sigma->0) = -847.51409810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3349018E+00 (-0.9601128E-01) number of electron 559.9999814 magnetization augmentation part 41.7693208 magnetization Broyden mixing: rms(total) = 0.59290E+00 rms(broyden)= 0.59288E+00 rms(prec ) = 0.61015E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5581 1.0864 1.0864 2.5014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45802.25403179 -Hartree energ DENC = -77519.63127226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.77542178 PAW double counting = 75573.33532771 -75176.39272688 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5478.24487999 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.17533102 eV energy without entropy = -847.18692685 energy(sigma->0) = -847.17919630 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4449432E-01 (-0.4112766E-01) number of electron 559.9999814 magnetization augmentation part 41.6949064 magnetization Broyden mixing: rms(total) = 0.85619E-01 rms(broyden)= 0.85574E-01 rms(prec ) = 0.96091E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4989 2.5220 1.0366 1.0366 1.4004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45802.25403179 -Hartree energ DENC = -77643.89575950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.68523233 PAW double counting = 83404.99553422 -83008.62258683 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5359.27605554 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.13083669 eV energy without entropy = -847.14243253 energy(sigma->0) = -847.13470197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.6692148E-02 (-0.7078494E-02) number of electron 559.9999814 magnetization augmentation part 41.6523753 magnetization Broyden mixing: rms(total) = 0.59161E-01 rms(broyden)= 0.59132E-01 rms(prec ) = 0.67330E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3846 2.5546 1.6626 1.0268 1.0268 0.6524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45802.25403179 -Hartree energ DENC = -77666.91339874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.23305033 PAW double counting = 82972.09686698 -82575.68798015 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5336.84886589 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.13752884 eV energy without entropy = -847.14912468 energy(sigma->0) = -847.14139412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.6897698E-04 (-0.6473352E-03) number of electron 559.9999814 magnetization augmentation part 41.6654474 magnetization Broyden mixing: rms(total) = 0.33340E-01 rms(broyden)= 0.33337E-01 rms(prec ) = 0.42136E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4752 2.5049 2.2565 1.0286 1.0286 1.0163 1.0163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45802.25403179 -Hartree energ DENC = -77677.73333328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.33975218 PAW double counting = 82758.29649812 -82361.80607306 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5326.21710245 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.13745987 eV energy without entropy = -847.14905570 energy(sigma->0) = -847.14132514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.1427008E-02 (-0.6875599E-03) number of electron 559.9999814 magnetization augmentation part 41.6660730 magnetization Broyden mixing: rms(total) = 0.11601E-01 rms(broyden)= 0.11589E-01 rms(prec ) = 0.20664E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5062 2.9626 2.5208 1.1488 1.1488 0.9024 0.9300 0.9300 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45802.25403179 -Hartree energ DENC = -77694.72156294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.48035153 PAW double counting = 82438.79584869 -82042.23856092 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5309.43776186 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.13888687 eV energy without entropy = -847.15048271 energy(sigma->0) = -847.14275215 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.3312762E-02 (-0.4360144E-03) number of electron 559.9999814 magnetization augmentation part 41.6711079 magnetization Broyden mixing: rms(total) = 0.13342E-01 rms(broyden)= 0.13336E-01 rms(prec ) = 0.17430E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5059 3.1308 2.5417 1.1536 1.1536 1.1483 1.1483 0.8853 0.8853 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45802.25403179 -Hartree energ DENC = -77707.38834887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.55199651 PAW double counting = 82341.87401382 -81945.26864449 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5296.89401523 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.14219964 eV energy without entropy = -847.15379547 energy(sigma->0) = -847.14606491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.3925489E-02 (-0.2834732E-03) number of electron 559.9999814 magnetization augmentation part 41.6705170 magnetization Broyden mixing: rms(total) = 0.92782E-02 rms(broyden)= 0.92696E-02 rms(prec ) = 0.12128E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6056 3.4942 2.4428 2.2276 1.1574 1.1574 0.8909 1.0327 1.0236 1.0236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45802.25403179 -Hartree energ DENC = -77714.61811506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57746167 PAW double counting = 82391.96630456 -81995.36112292 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5289.69345200 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.14612512 eV energy without entropy = -847.15772096 energy(sigma->0) = -847.14999040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.4852000E-02 (-0.1281362E-03) number of electron 559.9999814 magnetization augmentation part 41.6682324 magnetization Broyden mixing: rms(total) = 0.38495E-02 rms(broyden)= 0.38432E-02 rms(prec ) = 0.55153E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7145 4.8186 2.7712 2.4837 1.0845 1.0845 1.0851 1.0851 0.9267 0.9267 0.8788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45802.25403179 -Hartree energ DENC = -77723.27959133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.61348199 PAW double counting = 82490.41041652 -82093.81393508 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5281.06414784 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.15097712 eV energy without entropy = -847.16257296 energy(sigma->0) = -847.15484240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.2108133E-02 (-0.3809689E-04) number of electron 559.9999814 magnetization augmentation part 41.6671904 magnetization Broyden mixing: rms(total) = 0.37039E-02 rms(broyden)= 0.37027E-02 rms(prec ) = 0.43622E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7147 5.3177 2.8329 2.4687 1.0290 1.0290 1.2174 1.0251 1.0251 1.1162 0.9514 0.8493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45802.25403179 -Hartree energ DENC = -77727.19356888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.61650752 PAW double counting = 82503.60955257 -82107.01641879 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5277.15195629 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.15308526 eV energy without entropy = -847.16468110 energy(sigma->0) = -847.15695054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.1023724E-02 (-0.2216864E-04) number of electron 559.9999814 magnetization augmentation part 41.6674418 magnetization Broyden mixing: rms(total) = 0.26219E-02 rms(broyden)= 0.26200E-02 rms(prec ) = 0.30812E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7233 5.6463 2.8360 2.4571 1.3185 1.3185 1.2772 1.0574 1.0574 0.8666 0.8666 0.9891 0.9891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45802.25403179 -Hartree energ DENC = -77728.25573603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.61134039 PAW double counting = 82489.13577146 -82092.54322615 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5276.08505727 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.15410898 eV energy without entropy = -847.16570482 energy(sigma->0) = -847.15797426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2391 total energy-change (2. order) :-0.7042201E-03 (-0.2778235E-05) number of electron 559.9999814 magnetization augmentation part 41.6676713 magnetization Broyden mixing: rms(total) = 0.13990E-02 rms(broyden)= 0.13987E-02 rms(prec ) = 0.17658E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8696 6.8680 3.2428 2.5111 2.5111 0.9633 0.9633 1.1764 1.1764 1.0504 1.0504 0.8646 0.9632 0.9632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45802.25403179 -Hartree energ DENC = -77728.93509022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60865197 PAW double counting = 82479.02731902 -82082.43564984 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5275.40284276 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.15481320 eV energy without entropy = -847.16640904 energy(sigma->0) = -847.15867848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2724 total energy-change (2. order) :-0.5667821E-03 (-0.4317029E-05) number of electron 559.9999814 magnetization augmentation part 41.6679857 magnetization Broyden mixing: rms(total) = 0.73276E-03 rms(broyden)= 0.73195E-03 rms(prec ) = 0.87457E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8553 7.1130 3.3970 2.5987 2.4855 1.2375 1.2375 0.9817 0.9817 1.0252 1.0252 0.8624 0.8624 1.0831 1.0831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45802.25403179 -Hartree energ DENC = -77729.65995571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60616022 PAW double counting = 82471.44891813 -82074.85807319 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5274.67522805 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.15537998 eV energy without entropy = -847.16697582 energy(sigma->0) = -847.15924526 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.8974969E-04 (-0.3295457E-05) number of electron 559.9999814 magnetization augmentation part 41.6677209 magnetization Broyden mixing: rms(total) = 0.70563E-03 rms(broyden)= 0.70446E-03 rms(prec ) = 0.78250E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8091 7.3254 3.5020 2.7934 2.4800 1.2585 1.2585 0.9770 0.9770 1.1206 1.1206 0.9328 0.9328 0.9313 0.8414 0.6857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45802.25403179 -Hartree energ DENC = -77729.78944761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60880643 PAW double counting = 82473.29806771 -82076.70690441 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5274.54879047 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.15546973 eV energy without entropy = -847.16706557 energy(sigma->0) = -847.15933501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.3436422E-04 (-0.3273442E-06) number of electron 559.9999814 magnetization augmentation part 41.6678583 magnetization Broyden mixing: rms(total) = 0.60669E-03 rms(broyden)= 0.60665E-03 rms(prec ) = 0.65731E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8156 7.4213 3.7023 2.8109 2.4444 1.6001 1.2523 1.2523 1.0529 1.0529 0.8621 0.8960 0.8960 0.9764 0.9764 0.9264 0.9264 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45802.25403179 -Hartree energ DENC = -77729.82982564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60858407 PAW double counting = 82472.60721998 -82076.01502927 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5274.50925186 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.15550410 eV energy without entropy = -847.16709994 energy(sigma->0) = -847.15936938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.2159763E-04 (-0.2160060E-06) number of electron 559.9999814 magnetization augmentation part 41.6679071 magnetization Broyden mixing: rms(total) = 0.28392E-03 rms(broyden)= 0.28380E-03 rms(prec ) = 0.32015E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8947 7.7885 4.6441 2.9197 2.4997 2.2087 1.2416 1.2416 0.9781 0.9781 0.9722 0.9722 1.0107 1.0107 1.0210 1.0210 0.8512 0.8512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45802.25403179 -Hartree energ DENC = -77729.87083461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60906812 PAW double counting = 82474.81248336 -82078.21972074 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5274.46932044 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.15552570 eV energy without entropy = -847.16712153 energy(sigma->0) = -847.15939098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.9752985E-05 (-0.1734853E-06) number of electron 559.9999814 magnetization augmentation part 41.6679071 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45802.25403179 -Hartree energ DENC = -77729.93173027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60975578 PAW double counting = 82475.29264236 -82078.69961610 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5274.40938583 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.15553545 eV energy without entropy = -847.16713129 energy(sigma->0) = -847.15940073 -------------------------------------------------------------------------------------------------------- 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 -90.2979 2 -90.2923 3 -90.2425 4 -89.9437 5 -90.0506 6 -90.2121 7 -90.4101 8 -90.1722 9 -90.2332 10 -90.2133 11 -89.9145 12 -90.4309 13 -90.1990 14 -90.3590 15 -90.4523 16 -90.2735 17 -91.1901 18 -89.9601 19 -90.3918 20 -90.1838 21 -90.4758 22 -90.2371 23 -90.1643 24 -90.6771 25 -89.9375 26 -90.5806 27 -90.1772 28 -91.2086 29 -90.7902 30 -90.7029 31 -90.5784 32 -75.4291 33 -76.3027 34 -76.1431 35 -75.9935 36 -76.4447 37 -76.1118 38 -76.1349 39 -75.9366 40 -76.0525 41 -76.2214 42 -76.0601 43 -75.6914 44 -76.1878 45 -76.3111 46 -76.1877 47 -76.7553 48 -75.4587 49 -75.9582 50 -76.0942 51 -76.2034 52 -76.4088 53 -76.2071 54 -76.1513 55 -76.2182 56 -76.0393 57 -76.3418 58 -76.0390 59 -76.3596 60 -76.1105 61 -76.0636 62 -76.5260 63 -75.4611 64 -76.5118 65 -76.1255 66 -76.9419 67 -76.5002 68 -76.4262 69 -76.1087 70 -76.6013 71 -76.0625 72 -76.3703 73 -76.0477 74 -76.5508 75 -76.2675 76 -76.7790 77 -76.2840 78 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----------------------------------------------------------------------------------- 1.25824 1.24101 9.03691 0.011592 0.080686 0.075520 3.65212 1.18156 7.18930 -0.086141 -0.053391 -0.080616 2.94628 0.85326 14.25639 0.020427 0.011169 0.017301 0.98910 3.84707 3.50002 -0.006814 -0.017913 -0.034336 0.92085 3.69558 10.83033 -0.052834 0.524870 -0.594069 3.43530 3.58730 5.34971 -0.010961 0.011656 -0.085049 3.37209 3.35693 12.56134 -0.007419 -0.076207 -0.104734 1.26609 6.12413 8.94221 -0.113036 -0.245542 0.231395 3.70954 6.05660 7.17783 -0.031423 0.002013 0.034848 3.22239 5.73679 14.48084 0.129259 -0.072019 0.116892 1.11662 8.70475 3.42756 0.001110 -0.009384 -0.042490 0.87078 8.50959 10.85368 0.366037 -0.169105 -0.050869 3.51474 8.46827 5.34655 -0.019907 -0.030794 -0.094571 3.38273 8.16717 12.63377 -0.004171 0.096963 -0.042946 6.09869 1.66134 9.05363 0.033227 -0.040693 -0.230342 8.48284 0.93746 7.21389 0.070756 -0.035390 -0.115636 7.93916 1.17904 14.44841 -0.046517 0.006988 0.030982 5.82459 3.56938 3.47336 0.043783 -0.007766 -0.015253 5.85726 4.11193 10.79327 -0.282702 0.849281 -0.190448 8.26296 3.36034 5.36980 0.008947 0.066627 -0.089790 8.18510 3.43368 12.55285 0.023724 0.004166 0.022477 6.17059 6.58832 9.01652 -0.061227 -0.082110 0.102815 8.54518 5.86533 7.14066 0.072031 0.014387 0.011895 7.96257 6.38071 15.22404 0.018829 0.019929 -0.009025 5.89578 8.44666 3.45139 0.049377 -0.008992 0.001226 5.76001 8.98597 10.84576 0.359693 -0.647776 0.547074 8.36136 8.25931 5.29831 0.010897 0.004187 -0.109003 8.21287 8.33145 12.75373 0.025480 -0.009462 0.012114 9.40497 3.75674 15.25764 -0.015339 0.026883 0.008593 5.29382 2.11041 15.17582 0.026356 -0.025371 -0.023606 5.52240 5.01825 16.27258 -0.605577 0.117528 -0.423783 0.70693 0.14143 2.41478 -0.017015 -0.015095 0.022423 0.80354 0.27316 10.26625 -0.116099 -0.004198 -0.047631 2.94701 2.33916 6.28181 0.005438 0.007726 0.036306 2.90121 1.80938 12.92752 -0.003185 0.021848 -0.015930 1.51405 2.61122 2.51433 0.000599 0.037459 0.011591 1.53129 2.68814 9.71572 -0.030345 -0.172458 -0.068057 4.08418 4.76374 6.26957 0.020919 -0.068074 -0.005405 3.50966 4.24086 13.92990 0.046430 0.021775 0.056156 4.54227 3.00340 4.30632 0.032572 -0.020578 0.011982 4.37915 3.64663 11.25426 -0.511913 -0.675698 1.185880 2.17960 4.23687 4.54798 -0.037901 0.019916 0.020999 1.94958 3.96827 12.01886 0.025234 -0.008823 0.006008 2.61443 0.67776 8.34077 0.028330 -0.005884 -0.014929 1.48261 0.66119 14.94502 -0.014235 0.005413 -0.013186 0.14594 1.40314 7.86828 -0.037873 0.026533 -0.024127 8.74582 2.22961 15.43040 -0.012861 0.012380 0.002875 0.50429 5.06347 2.56386 -0.008806 -0.017594 0.023729 0.70026 5.12930 10.09721 -0.301814 0.185405 -0.502162 3.01379 7.22496 6.27768 -0.012970 0.050274 -0.007006 3.70534 6.70528 13.24809 0.121096 -0.067408 0.090725 1.62502 7.42434 2.49227 0.003262 0.006703 0.024363 1.41301 7.57706 9.64875 -0.034743 0.138917 0.047861 4.11910 9.66193 6.27926 0.021016 -0.024141 0.025851 3.68330 9.21012 13.84618 0.004799 -0.015436 -0.013654 4.65353 7.88023 4.34164 0.015296 0.004196 0.032492 4.29534 8.47306 11.32413 0.110952 -0.066207 0.031186 2.28489 9.10392 4.49575 -0.012009 0.025446 0.035214 1.83333 8.39847 12.16927 0.037249 -0.042372 -0.005088 2.70938 5.61923 8.39061 0.068476 0.020870 -0.070519 0.28934 6.25201 7.65414 -0.015595 0.067060 -0.080403 8.93047 5.20096 15.93013 -0.043163 -0.021857 -0.026752 5.44646 9.61874 2.44216 0.012285 -0.010957 0.014611 5.61774 0.77526 10.33697 0.070490 -0.056216 0.256660 7.97477 1.89250 6.00260 -0.026256 0.023912 0.041509 7.65826 1.95463 13.02993 0.013172 0.024275 -0.012480 6.34807 2.30089 2.53032 -0.009413 0.026205 0.007311 6.42912 3.15709 9.60395 0.088701 -0.052117 0.202345 8.57548 4.32833 6.63677 -0.010764 -0.086899 -0.031409 9.02292 4.15678 13.72242 0.004012 0.009820 -0.003818 9.51132 3.20221 4.34874 0.052405 -0.032338 0.004259 9.23204 3.17467 11.40587 1.076196 -0.338516 -1.729248 6.98899 3.94268 4.55149 -0.044587 0.012958 0.015261 6.89173 4.23728 12.04846 0.016051 0.006152 -0.001413 7.40348 0.94330 8.42361 -0.098276 0.025246 0.086164 6.50645 0.96392 15.23781 -0.011701 0.039217 -0.030346 4.96210 1.80524 7.91040 0.078187 0.018172 0.095516 3.83258 1.48474 15.49722 -0.016773 -0.016415 -0.040367 5.40975 4.75821 2.47045 -0.008002 -0.002410 -0.007465 5.73783 5.63544 10.25661 -0.189430 0.061206 -0.329037 8.05979 6.77225 5.88408 -0.032536 0.040301 0.008693 8.21144 6.98756 13.70179 0.057630 0.030436 -0.031754 6.38818 7.16377 2.51243 0.009071 0.017833 0.014498 6.32809 8.08806 9.62085 -0.012828 0.128157 -0.044801 8.67768 9.19784 6.59030 0.012080 -0.022328 0.022103 8.64501 9.52650 13.90845 0.023121 -0.015894 -0.019928 9.60864 8.12604 4.27782 0.060536 -0.026738 0.023743 9.13650 8.06737 11.37972 -0.711935 0.439556 1.642106 7.09137 8.85605 4.48321 -0.051029 0.036754 0.003273 6.76579 8.82073 12.15912 0.017333 -0.003619 0.002880 7.57319 6.05444 8.42243 -0.024392 -0.005301 -0.000156 6.49939 5.66411 15.13756 0.186972 0.034333 -0.033508 5.07830 6.63346 7.82361 0.012412 0.022480 -0.041868 4.06503 5.73020 15.91677 0.340772 -0.150397 0.173619 5.55388 3.38306 16.14156 0.081298 -0.087677 -0.032515 5.25125 2.54750 13.58056 0.004606 -0.040577 -0.034948 8.06067 7.56450 16.35426 -0.053184 -0.050374 -0.052592 1.17903 3.57807 15.80008 0.035960 -0.008749 0.005893 1.70414 6.24920 14.78079 0.009824 0.071451 0.085583 5.96295 5.34269 17.81439 -0.375212 0.249002 -0.056642 3.50958 6.78568 18.74706 -0.431803 0.120444 -1.245154 1.01464 1.08523 2.51103 0.002877 -0.016367 -0.013329 1.95568 2.89529 1.69761 0.007232 -0.015387 -0.005028 0.94436 5.95778 2.56480 0.010583 0.012136 -0.011796 2.05618 7.67303 1.65822 -0.000076 -0.016237 0.001204 5.78160 0.81113 2.52924 0.002087 -0.015368 -0.027521 6.72430 2.56641 1.67514 0.000081 -0.012018 0.004068 5.78424 5.68039 2.53562 0.012816 0.019658 -0.010750 6.77779 7.41649 1.65929 0.003771 -0.018526 0.004903 5.99591 2.17686 13.05549 0.007831 -0.005068 -0.030411 0.79874 0.10833 14.51916 -0.020089 -0.006167 0.001686 7.46613 8.32888 16.26348 0.033112 -0.026912 0.014397 1.46850 2.64482 15.85339 0.014440 -0.009368 0.007420 1.26740 5.93880 15.59269 0.042982 -0.020927 0.087477 6.89698 5.25049 18.05601 0.066150 0.029388 0.034244 4.34926 6.30328 18.74186 0.487254 -0.203170 0.350436 3.33621 6.78194 17.76287 -0.084642 0.142432 1.019059 ----------------------------------------------------------------------------------- total drift: 0.094862 0.037322 -0.012860 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -847.1555354487 eV energy without entropy= -847.1671312870 energy(sigma->0) = -847.15940073 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.984 0.500 2.115 4 0.627 0.982 0.503 2.113 5 0.624 0.997 0.530 2.152 6 0.619 0.975 0.509 2.103 7 0.604 0.924 0.471 1.999 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.623 0.966 0.489 2.078 11 0.627 0.983 0.505 2.115 12 0.620 0.981 0.515 2.116 13 0.619 0.975 0.508 2.102 14 0.622 0.983 0.514 2.118 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.952 0.477 2.049 18 0.629 0.982 0.501 2.112 19 0.622 0.986 0.518 2.126 20 0.617 0.981 0.519 2.118 21 0.636 1.031 0.557 2.224 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.942 0.466 2.027 25 0.629 0.982 0.500 2.112 26 0.616 0.966 0.502 2.084 27 0.617 0.981 0.518 2.116 28 0.601 0.899 0.438 1.938 29 0.624 0.959 0.477 2.060 30 0.627 0.973 0.491 2.091 31 0.622 0.962 0.484 2.068 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 4.219 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 3.003 0.006 4.245 40 1.235 2.990 0.006 4.230 41 1.234 2.977 0.005 4.216 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 2.970 0.010 4.219 46 1.230 3.005 0.005 4.240 47 1.236 2.961 0.006 4.203 48 1.239 2.972 0.009 4.220 49 1.232 3.001 0.005 4.238 50 1.235 2.988 0.006 4.228 51 1.234 2.990 0.006 4.230 52 1.238 2.972 0.010 4.220 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.987 0.007 4.235 56 1.235 2.991 0.006 4.231 57 1.233 2.998 0.005 4.235 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 1.240 2.950 0.006 4.196 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 2.992 0.007 4.241 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 1.238 2.997 0.006 4.241 75 1.232 3.005 0.005 4.242 76 1.241 2.953 0.007 4.200 77 1.231 3.005 0.005 4.241 78 1.244 2.968 0.008 4.220 79 1.239 2.972 0.009 4.220 80 1.234 3.001 0.005 4.241 81 1.235 2.994 0.006 4.235 82 1.230 2.974 0.005 4.208 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 1.233 2.950 0.005 4.188 87 1.229 3.009 0.004 4.242 88 1.238 2.960 0.006 4.204 89 1.233 2.995 0.005 4.233 90 1.229 2.980 0.004 4.214 91 1.231 3.008 0.005 4.244 92 1.241 2.983 0.006 4.231 93 1.231 3.007 0.005 4.242 94 1.237 2.960 0.006 4.202 95 1.232 2.991 0.005 4.228 96 1.244 2.986 0.010 4.240 97 1.244 2.953 0.011 4.207 98 1.245 2.959 0.011 4.215 99 1.243 2.962 0.011 4.216 100 1.238 2.968 0.010 4.217 101 1.254 2.918 0.015 4.188 102 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 0.147 0.006 0.000 0.153 111 0.148 0.006 0.000 0.154 112 0.152 0.006 0.000 0.158 113 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 0.158 0.006 0.000 0.164 117 0.150 0.005 0.000 0.155 -------------------------------------------------- tot 108.13 239.28 16.11 363.52 total amount of memory used by VASP MPI-rank0 426141. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12075. 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): 1073.896 User time (sec): 889.494 System time (sec): 184.403 Elapsed time (sec): 1075.900 Maximum memory used (kb): 943944. Average memory used (kb): N/A Minor page faults: 294813 Major page faults: 0 Voluntary context switches: 22555