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 21:57:26 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.129 0.127 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.375 0.121 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.302 0.088 0.608- 55 1.62 45 1.63 35 1.64 78 1.65 4 0.102 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.095 0.379 0.462- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.353 0.368 0.228- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.346 0.344 0.536- 39 1.64 43 1.64 35 1.66 41 1.67 8 0.130 0.628 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.381 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.332 0.589 0.618- 39 1.62 99 1.63 51 1.64 94 1.66 11 0.115 0.893 0.146- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.089 0.873 0.463- 53 1.62 33 1.62 88 1.63 59 1.64 13 0.361 0.869 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.348 0.838 0.539- 51 1.62 57 1.62 55 1.63 59 1.63 15 0.626 0.170 0.386- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.871 0.096 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.815 0.121 0.617- 66 1.64 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 0.353 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- 92 1.63 94 1.63 100 1.64 95 1.64 32 0.073 0.015 0.103- 102 1.00 11 1.61 33 0.082 0.028 0.438- 12 1.62 1 1.63 34 0.302 0.240 0.268- 2 1.63 6 1.63 35 0.297 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 0.201 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 0.927 0.427 0.586- 21 1.61 29 1.63 71 0.976 0.329 0.186- 20 1.62 4 1.62 72 0.947 0.326 0.487- 21 1.57 5 1.63 73 0.717 0.405 0.194- 20 1.62 18 1.63 74 0.707 0.435 0.514- 21 1.60 19 1.63 75 0.760 0.097 0.360- 15 1.62 16 1.62 76 0.668 0.098 0.650- 17 1.65 30 1.67 77 0.509 0.185 0.338- 15 1.62 2 1.62 78 0.393 0.153 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 0.579 0.644- 24 1.63 31 1.63 93 0.521 0.681 0.334- 22 1.62 9 1.62 94 0.419 0.587 0.679- 31 1.63 10 1.66 95 0.573 0.346 0.688- 30 1.62 31 1.64 96 0.538 0.259 0.579- 110 0.98 30 1.66 97 0.826 0.775 0.698- 112 0.97 24 1.64 98 0.122 0.367 0.674- 113 0.98 29 1.62 99 0.178 0.644 0.633- 114 0.97 10 1.63 100 0.608 0.555 0.758- 115 0.97 31 1.64 101 0.365 0.693 0.800- 117 0.97 116 0.97 102 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 0.703 0.541 0.770- 100 0.97 116 0.453 0.646 0.801- 101 0.97 117 0.346 0.694 0.759- 101 0.97 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.129125880 0.127357420 0.385736240 0.374795030 0.121255970 0.306871980 0.301739420 0.087745180 0.608221940 0.101505090 0.394800890 0.149396730 0.094500930 0.379254990 0.462287630 0.352544350 0.368142890 0.228349920 0.346018180 0.344021550 0.535929890 0.129931190 0.628481880 0.381694370 0.380687870 0.621551870 0.306382490 0.331794020 0.588724300 0.618295040 0.114591750 0.893315570 0.146303740 0.089363040 0.873287100 0.463284370 0.360695780 0.869046620 0.228215260 0.347949540 0.837592710 0.539355940 0.625871170 0.170492830 0.386450170 0.870542010 0.096205750 0.307921610 0.815152390 0.121320190 0.616636260 0.597741670 0.366303200 0.148258790 0.601094730 0.421982620 0.460705990 0.847977380 0.344851180 0.229207620 0.840451970 0.353235860 0.535895320 0.633249870 0.676118660 0.384866170 0.876939460 0.601922530 0.304795670 0.818546540 0.654264810 0.649326260 0.605048260 0.866828810 0.147321180 0.591114920 0.922174830 0.462946460 0.858074970 0.847602800 0.226156010 0.843507220 0.855517840 0.544355740 0.965776120 0.385737990 0.651262880 0.543800650 0.215269960 0.647035560 0.566540410 0.514357230 0.692300130 0.072547710 0.014514230 0.103073870 0.082462280 0.028032950 0.438210170 0.302433900 0.240054190 0.268136210 0.296757570 0.185538450 0.551447610 0.155377600 0.267973470 0.107323060 0.157147340 0.275867080 0.414711210 0.419133920 0.488873600 0.267613630 0.360701600 0.435150980 0.594374550 0.466145670 0.308220310 0.183813540 0.449404890 0.374230920 0.480382830 0.223678930 0.434804240 0.194128540 0.200235670 0.407423290 0.512928820 0.268303470 0.069554680 0.356021960 0.151336480 0.068457160 0.637458910 0.014977020 0.143995640 0.335854020 0.896818570 0.229570510 0.658740320 0.051752090 0.519632810 0.109437080 0.071863500 0.526388760 0.430994670 0.309286780 0.741453380 0.267959750 0.384088070 0.688794800 0.566412300 0.166765770 0.761914780 0.106381600 0.145008760 0.777587070 0.411852740 0.422718310 0.991544910 0.268027310 0.377491190 0.945494260 0.590874910 0.477563390 0.808700190 0.185321140 0.440804600 0.869538620 0.483365540 0.234484590 0.934279950 0.191899200 0.188715660 0.858597900 0.519216460 0.278047300 0.576667420 0.358149440 0.029693650 0.641605210 0.326713360 0.917494980 0.533654450 0.679933670 0.558936860 0.987112910 0.104242560 0.576514180 0.079560130 0.441229100 0.818402230 0.194216080 0.256218100 0.786378900 0.201465750 0.556256680 0.651463830 0.236125840 0.108005680 0.659781030 0.323992910 0.409940360 0.880049050 0.444190060 0.283287380 0.927135270 0.427148740 0.585652260 0.976088160 0.328623690 0.185624160 0.947427580 0.325797120 0.486854530 0.717237120 0.404613360 0.194278260 0.707487440 0.435246720 0.514263850 0.759774050 0.096805540 0.359557990 0.667840400 0.097580620 0.649841480 0.509230030 0.185260820 0.337651730 0.393303930 0.152726870 0.661004990 0.555169270 0.488305960 0.105449850 0.588838090 0.578330570 0.437799000 0.827126940 0.694994720 0.251159150 0.845745730 0.717671100 0.584709680 0.655579720 0.735173520 0.107241830 0.649412750 0.830028500 0.410661540 0.890537430 0.943917800 0.281303810 0.888268220 0.978449650 0.593431180 0.986075910 0.833925820 0.182596780 0.937623570 0.827905250 0.485738310 0.727744020 0.908842650 0.191363940 0.694690020 0.905248960 0.519016370 0.777189760 0.621330640 0.359507640 0.669653710 0.578549200 0.644277320 0.521155360 0.680751250 0.333947090 0.418563200 0.586536940 0.679053040 0.573292610 0.346085630 0.687967530 0.538291720 0.258627830 0.578750220 0.826374680 0.774586760 0.697917650 0.121910970 0.366631640 0.674066870 0.177803190 0.644091450 0.632978470 0.608074350 0.555402030 0.757919290 0.364777260 0.693134480 0.799698720 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 0.616128330 0.223065960 0.556438800 0.080796370 0.011378410 0.619646060 0.766985840 0.854147220 0.694350160 0.151142910 0.270735700 0.676522270 0.134809750 0.608923930 0.667534450 0.702586010 0.540986560 0.769768920 0.452927070 0.646062150 0.801480580 0.346246960 0.693802030 0.759110390 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 0.30173942 0.08774518 0.60822194 0.10150509 0.39480089 0.14939673 0.09450093 0.37925499 0.46228763 0.35254435 0.36814289 0.22834992 0.34601818 0.34402155 0.53592989 0.12993119 0.62848188 0.38169437 0.38068787 0.62155187 0.30638249 0.33179402 0.58872430 0.61829504 0.11459175 0.89331557 0.14630374 0.08936304 0.87328710 0.46328437 0.36069578 0.86904662 0.22821526 0.34794954 0.83759271 0.53935594 0.62587117 0.17049283 0.38645017 0.87054201 0.09620575 0.30792161 0.81515239 0.12132019 0.61663626 0.59774167 0.36630320 0.14825879 0.60109473 0.42198262 0.46070599 0.84797738 0.34485118 0.22920762 0.84045197 0.35323586 0.53589532 0.63324987 0.67611866 0.38486617 0.87693946 0.60192253 0.30479567 0.81854654 0.65426481 0.64932626 0.60504826 0.86682881 0.14732118 0.59111492 0.92217483 0.46294646 0.85807497 0.84760280 0.22615601 0.84350722 0.85551784 0.54435574 0.96577612 0.38573799 0.65126288 0.54380065 0.21526996 0.64703556 0.56654041 0.51435723 0.69230013 0.07254771 0.01451423 0.10307387 0.08246228 0.02803295 0.43821017 0.30243390 0.24005419 0.26813621 0.29675757 0.18553845 0.55144761 0.15537760 0.26797347 0.10732306 0.15714734 0.27586708 0.41471121 0.41913392 0.48887360 0.26761363 0.36070160 0.43515098 0.59437455 0.46614567 0.30822031 0.18381354 0.44940489 0.37423092 0.48038283 0.22367893 0.43480424 0.19412854 0.20023567 0.40742329 0.51292882 0.26830347 0.06955468 0.35602196 0.15133648 0.06845716 0.63745891 0.01497702 0.14399564 0.33585402 0.89681857 0.22957051 0.65874032 0.05175209 0.51963281 0.10943708 0.07186350 0.52638876 0.43099467 0.30928678 0.74145338 0.26795975 0.38408807 0.68879480 0.56641230 0.16676577 0.76191478 0.10638160 0.14500876 0.77758707 0.41185274 0.42271831 0.99154491 0.26802731 0.37749119 0.94549426 0.59087491 0.47756339 0.80870019 0.18532114 0.44080460 0.86953862 0.48336554 0.23448459 0.93427995 0.19189920 0.18871566 0.85859790 0.51921646 0.27804730 0.57666742 0.35814944 0.02969365 0.64160521 0.32671336 0.91749498 0.53365445 0.67993367 0.55893686 0.98711291 0.10424256 0.57651418 0.07956013 0.44122910 0.81840223 0.19421608 0.25621810 0.78637890 0.20146575 0.55625668 0.65146383 0.23612584 0.10800568 0.65978103 0.32399291 0.40994036 0.88004905 0.44419006 0.28328738 0.92713527 0.42714874 0.58565226 0.97608816 0.32862369 0.18562416 0.94742758 0.32579712 0.48685453 0.71723712 0.40461336 0.19427826 0.70748744 0.43524672 0.51426385 0.75977405 0.09680554 0.35955799 0.66784040 0.09758062 0.64984148 0.50923003 0.18526082 0.33765173 0.39330393 0.15272687 0.66100499 0.55516927 0.48830596 0.10544985 0.58883809 0.57833057 0.43779900 0.82712694 0.69499472 0.25115915 0.84574573 0.71767110 0.58470968 0.65557972 0.73517352 0.10724183 0.64941275 0.83002850 0.41066154 0.89053743 0.94391780 0.28130381 0.88826822 0.97844965 0.59343118 0.98607591 0.83392582 0.18259678 0.93762357 0.82790525 0.48573831 0.72774402 0.90884265 0.19136394 0.69469002 0.90524896 0.51901637 0.77718976 0.62133064 0.35950764 0.66965371 0.57854920 0.64427732 0.52115536 0.68075125 0.33394709 0.41856320 0.58653694 0.67905304 0.57329261 0.34608563 0.68796753 0.53829172 0.25862783 0.57875022 0.82637468 0.77458676 0.69791765 0.12191097 0.36663164 0.67406687 0.17780319 0.64409145 0.63297847 0.60807435 0.55540203 0.75791929 0.36477726 0.69313448 0.79969872 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 0.61612833 0.22306596 0.55643880 0.08079637 0.01137841 0.61964606 0.76698584 0.85414722 0.69435016 0.15114291 0.27073570 0.67652227 0.13480975 0.60892393 0.66753445 0.70258601 0.54098656 0.76976892 0.45292707 0.64606215 0.80148058 0.34624696 0.69380203 0.75911039 position of ions in cartesian coordinates (Angst): 1.25824390 1.24101145 9.03690520 3.65212271 1.18155697 7.18929855 2.94024547 0.85501711 14.24922898 0.98909808 3.84706621 3.50001878 0.92084730 3.69558198 10.83032666 3.43530496 3.58730213 5.34970885 3.37171187 3.35225607 12.55559397 1.26609109 6.12412855 8.94221356 3.70954443 6.05660032 7.17783093 3.23310710 5.73671797 14.48521834 1.11661868 8.70475278 3.42755720 0.87078206 8.50958895 10.85367797 3.51473510 8.46826836 5.34655408 3.39053166 8.16177140 12.63585837 6.09868896 1.66133669 9.05363092 8.48283992 0.93745961 7.21388894 7.94310574 1.18218275 14.44635698 5.82458611 3.56937560 3.47335949 5.85725940 4.11193368 10.79327251 8.26296294 3.36034025 5.36980277 8.18963294 3.44204326 12.55478407 6.17058937 6.58831658 9.01652147 8.54517872 5.86532575 7.14065542 7.97617942 6.37536567 15.21220783 5.89578386 8.44665731 3.45139346 5.76001294 8.98596664 10.84576152 8.36135709 8.25931292 5.29831063 8.21940427 8.33643960 12.75299208 9.41083156 3.75875441 15.25757835 5.29896755 2.09765938 15.15854205 5.52055105 5.01206144 16.21898591 0.70692810 0.14143130 2.41478164 0.80353884 0.27316204 10.26624764 2.94701270 2.33916484 6.28180932 2.89170072 1.80794603 12.91913814 1.51404906 2.61121924 2.51433031 1.53129397 2.68813710 9.71572152 4.08417504 4.76374080 6.26956649 3.51479181 4.24025040 13.92481676 4.54227258 3.00339733 4.30632479 4.37914506 3.64662584 11.25425522 2.17959907 4.23687165 4.54798131 1.95116044 3.97006291 12.01673226 2.61443487 0.67776306 8.34076855 1.47467109 0.66706847 14.93418336 0.14594088 1.40313959 7.86828051 8.73888713 2.23700851 15.43275742 0.50428893 5.06346838 2.56385689 0.70026094 5.12930052 10.09720521 3.01378936 7.22495900 6.27767528 3.74267706 6.71183695 13.26972611 1.62501903 7.42434143 2.49227408 1.41301176 7.57705724 9.64875420 4.11910248 9.66193090 6.27925805 3.67839495 9.21319863 13.84282831 4.65353049 7.88023344 4.34164437 4.29534108 8.47306257 11.32413319 2.28489288 9.10392280 4.49575305 1.83890578 8.36645269 12.16403708 2.70938187 5.61923187 8.39061047 0.28934443 6.25200648 7.65413605 8.94036468 5.20009973 15.92926844 5.44645962 9.61874407 2.44216134 5.61773865 0.77525937 10.33697416 7.97477322 1.89250363 6.00259566 7.66272764 1.96314674 13.03180350 6.34807203 2.30088575 2.53032251 6.42911749 3.15709059 9.60395157 8.57547956 4.32833009 6.63676609 9.03430275 4.16227401 13.72047374 9.51131538 3.20221439 4.34874342 9.23203752 3.17467139 11.40587214 6.98898801 3.94268206 4.55148891 6.89398401 4.24118332 12.04800891 7.40348147 0.94330416 8.42360953 6.50765057 0.95085679 15.22427824 4.96210037 1.80524071 7.91039668 3.83247935 1.48821949 15.48581338 5.40974702 4.75820953 2.47044534 5.73782678 5.63543814 10.25661488 8.05978958 6.77225095 5.88407620 8.24121703 6.99321685 13.69839128 6.38817858 7.16376603 2.51242728 6.32808565 8.08806331 9.62084715 8.67768169 9.19783710 6.59029564 8.65556978 9.53432649 13.90271579 9.60863921 8.12604005 4.27781893 9.13650411 8.06737369 11.37972169 7.09137061 8.85605361 4.48321315 6.76928186 8.82103555 12.15934943 7.57318572 6.05444458 8.42242995 6.52532004 5.63756854 15.09392288 5.07830460 6.63345802 7.82360556 4.07861376 5.71540364 15.90863732 5.58634665 3.37236913 16.11748314 5.24528677 2.52015234 13.55877495 8.05245932 7.54782126 16.35059137 1.18793950 3.57257602 15.79182293 1.73257118 6.27623320 14.82921704 5.92527105 5.41201511 17.75629059 3.55450635 6.75412418 18.73508571 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 6.00375161 2.17362610 13.03607015 0.78730568 0.11087487 14.51686961 7.47375546 8.32308384 16.26701336 1.47278488 2.63813530 15.84934725 1.31362934 5.93354963 15.63878348 6.84622291 5.27154616 18.03389993 4.41346631 6.29543633 18.77683055 3.37394118 6.76062900 17.78419530 -------------------------------------------------------------------------------------------------------- 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 426174. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12108. 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 1361 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) : 0.4232474E+04 (-0.2386443E+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 = 45994.00294843 -Hartree energ DENC = -76098.21465050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.86974065 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00707761 eigenvalues EBANDS = -1936.23651631 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4232.47436106 eV energy without entropy = 4232.48143867 energy(sigma->0) = 4232.47672027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4663157E+04 (-0.4560209E+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 = 45994.00294843 -Hartree energ DENC = -76098.21465050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.86974065 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02368438 eigenvalues EBANDS = -6599.42451815 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.68287879 eV energy without entropy = -430.70656317 energy(sigma->0) = -430.69077358 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5128621E+03 (-0.5106448E+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 = 45994.00294843 -Hartree energ DENC = -76098.21465050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.86974065 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01306122 eigenvalues EBANDS = -7112.27600370 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.54498749 eV energy without entropy = -943.55804871 energy(sigma->0) = -943.54934123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1220457E+02 (-0.1216018E+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 = 45994.00294843 -Hartree energ DENC = -76098.21465050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.86974065 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01291860 eigenvalues EBANDS = -7124.48043072 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.74955714 eV energy without entropy = -955.76247574 energy(sigma->0) = -955.75386334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.3949652E+00 (-0.3944427E+00) number of electron 559.9999896 magnetization augmentation part 51.8891607 magnetization Broyden mixing: rms(total) = 0.81264E+01 rms(broyden)= 0.81207E+01 rms(prec ) = 0.84380E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45994.00294843 -Hartree energ DENC = -76098.21465050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.86974065 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01287418 eigenvalues EBANDS = -7124.87535147 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -956.14452230 eV energy without entropy = -956.15739648 energy(sigma->0) = -956.14881369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1080842E+03 (-0.4709548E+02) number of electron 559.9999910 magnetization augmentation part 42.2465280 magnetization Broyden mixing: rms(total) = 0.37644E+01 rms(broyden)= 0.37621E+01 rms(prec ) = 0.37972E+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 = 45994.00294843 -Hartree energ DENC = -77403.74276610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.85387141 PAW double counting = 45922.39402695 -45525.76659523 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -5771.53057130 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -848.06031904 eV energy without entropy = -848.07191486 energy(sigma->0) = -848.06418431 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4690999E+00 (-0.1441182E+01) number of electron 559.9999910 magnetization augmentation part 41.5657340 magnetization Broyden mixing: rms(total) = 0.14623E+01 rms(broyden)= 0.14621E+01 rms(prec ) = 0.14903E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2792 1.2792 1.2792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45994.00294843 -Hartree energ DENC = -77612.29255304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.02644245 PAW double counting = 65598.70987760 -65201.75502734 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5574.01167411 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.59121918 eV energy without entropy = -847.60281502 energy(sigma->0) = -847.59508446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.3382297E+00 (-0.9607307E-01) number of electron 559.9999911 magnetization augmentation part 41.7801830 magnetization Broyden mixing: rms(total) = 0.59266E+00 rms(broyden)= 0.59264E+00 rms(prec ) = 0.60996E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5578 1.0865 1.0865 2.5004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45994.00294843 -Hartree energ DENC = -77709.47604738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.00436304 PAW double counting = 75659.01318354 -75262.11055124 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5480.41565270 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.25298948 eV energy without entropy = -847.26458532 energy(sigma->0) = -847.25685476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4693496E-01 (-0.4109737E-01) number of electron 559.9999911 magnetization augmentation part 41.7050579 magnetization Broyden mixing: rms(total) = 0.85609E-01 rms(broyden)= 0.85564E-01 rms(prec ) = 0.96224E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5014 2.5216 1.0375 1.0375 1.4089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45994.00294843 -Hartree energ DENC = -77833.78057549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.92087601 PAW double counting = 83500.26601775 -83103.93940952 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5361.40467854 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20605452 eV energy without entropy = -847.21765036 energy(sigma->0) = -847.20991980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.6323729E-02 (-0.7020864E-02) number of electron 559.9999910 magnetization augmentation part 41.6621211 magnetization Broyden mixing: rms(total) = 0.58817E-01 rms(broyden)= 0.58788E-01 rms(prec ) = 0.67117E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3871 2.5552 1.6698 1.0271 1.0271 0.6566 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45994.00294843 -Hartree energ DENC = -77857.05098577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.47547349 PAW double counting = 83063.25796574 -82666.89518865 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5338.73135832 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21237825 eV energy without entropy = -847.22397409 energy(sigma->0) = -847.21624353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.1861348E-03 (-0.6443566E-03) number of electron 559.9999910 magnetization augmentation part 41.6755728 magnetization Broyden mixing: rms(total) = 0.33030E-01 rms(broyden)= 0.33027E-01 rms(prec ) = 0.41983E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4778 2.5018 2.2639 1.0303 1.0303 1.0202 1.0202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45994.00294843 -Hartree energ DENC = -77867.88716617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.58000042 PAW double counting = 82849.43918500 -82452.99441509 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5328.08151155 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21219211 eV energy without entropy = -847.22378796 energy(sigma->0) = -847.21605739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.1476384E-02 (-0.7036593E-03) number of electron 559.9999911 magnetization augmentation part 41.6761856 magnetization Broyden mixing: rms(total) = 0.11701E-01 rms(broyden)= 0.11689E-01 rms(prec ) = 0.20795E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5062 2.9624 2.5194 1.1492 1.1492 0.9041 0.9297 0.9297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45994.00294843 -Hartree energ DENC = -77884.96428206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.72007754 PAW double counting = 82529.04476130 -82132.53304040 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5311.21290013 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21366850 eV energy without entropy = -847.22526434 energy(sigma->0) = -847.21753378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.3423008E-02 (-0.4365118E-03) number of electron 559.9999911 magnetization augmentation part 41.6813396 magnetization Broyden mixing: rms(total) = 0.13478E-01 rms(broyden)= 0.13472E-01 rms(prec ) = 0.17602E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5044 3.1337 2.5398 1.1483 1.1483 1.1474 1.1474 0.8852 0.8852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45994.00294843 -Hartree energ DENC = -77897.54766716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79051224 PAW double counting = 82434.86890678 -82038.30956923 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5298.75098940 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21709150 eV energy without entropy = -847.22868735 energy(sigma->0) = -847.22095679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.4015044E-02 (-0.2795072E-03) number of electron 559.9999911 magnetization augmentation part 41.6804909 magnetization Broyden mixing: rms(total) = 0.93749E-02 rms(broyden)= 0.93667E-02 rms(prec ) = 0.12257E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6054 3.5150 2.4342 2.2538 1.1374 1.1374 0.8962 1.0320 1.0211 1.0211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45994.00294843 -Hartree energ DENC = -77904.79851011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81681097 PAW double counting = 82484.35416557 -82087.79514443 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5291.53014382 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22110655 eV energy without entropy = -847.23270239 energy(sigma->0) = -847.22497183 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.4944872E-02 (-0.1239115E-03) number of electron 559.9999911 magnetization augmentation part 41.6785138 magnetization Broyden mixing: rms(total) = 0.36295E-02 rms(broyden)= 0.36233E-02 rms(prec ) = 0.53857E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7172 4.8509 2.7797 2.4847 1.0797 1.0797 1.0869 1.0869 0.9221 0.9221 0.8796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45994.00294843 -Hartree energ DENC = -77913.47634505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85054502 PAW double counting = 82584.18697293 -82187.63571565 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5282.88322395 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22605142 eV energy without entropy = -847.23764727 energy(sigma->0) = -847.22991670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) :-0.2186155E-02 (-0.4037334E-04) number of electron 559.9999911 magnetization augmentation part 41.6772061 magnetization Broyden mixing: rms(total) = 0.36787E-02 rms(broyden)= 0.36774E-02 rms(prec ) = 0.43399E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7125 5.3422 2.8259 2.4702 1.0178 1.0178 1.0226 1.0226 1.1784 1.1271 0.8504 0.9623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45994.00294843 -Hartree energ DENC = -77917.50561468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85515954 PAW double counting = 82598.35372469 -82201.80656991 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5278.85665248 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22823758 eV energy without entropy = -847.23983342 energy(sigma->0) = -847.23210286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1038122E-02 (-0.1896963E-04) number of electron 559.9999911 magnetization augmentation part 41.6773985 magnetization Broyden mixing: rms(total) = 0.24819E-02 rms(broyden)= 0.24803E-02 rms(prec ) = 0.29558E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7301 5.6645 2.8281 2.4565 1.3462 1.3462 1.2727 1.0550 1.0550 0.8775 0.8775 0.9907 0.9907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45994.00294843 -Hartree energ DENC = -77918.56309211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85019775 PAW double counting = 82582.83432003 -82186.28769531 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5277.79472132 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22927570 eV energy without entropy = -847.24087154 energy(sigma->0) = -847.23314098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2346 total energy-change (2. order) :-0.7403667E-03 (-0.2740750E-05) number of electron 559.9999911 magnetization augmentation part 41.6776366 magnetization Broyden mixing: rms(total) = 0.13378E-02 rms(broyden)= 0.13376E-02 rms(prec ) = 0.17078E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8728 6.9106 3.2416 2.5416 2.4675 0.9659 0.9659 1.1773 1.1773 0.8647 1.0427 1.0427 0.9742 0.9742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45994.00294843 -Hartree energ DENC = -77919.25142984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84697386 PAW double counting = 82572.14641094 -82175.60057001 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5277.10311628 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23001606 eV energy without entropy = -847.24161191 energy(sigma->0) = -847.23388135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.5515610E-03 (-0.4008119E-05) number of electron 559.9999911 magnetization augmentation part 41.6779874 magnetization Broyden mixing: rms(total) = 0.73093E-03 rms(broyden)= 0.73024E-03 rms(prec ) = 0.87690E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8626 7.1003 3.4180 2.6198 2.4790 1.2526 1.2526 0.9874 0.9874 1.0305 1.0305 0.8721 0.8721 1.0871 1.0871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45994.00294843 -Hartree energ DENC = -77919.95399047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84427044 PAW double counting = 82565.28594141 -82168.74083846 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5276.39766580 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23056762 eV energy without entropy = -847.24216347 energy(sigma->0) = -847.23443291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.9721049E-04 (-0.3259272E-05) number of electron 559.9999911 magnetization augmentation part 41.6777055 magnetization Broyden mixing: rms(total) = 0.68576E-03 rms(broyden)= 0.68459E-03 rms(prec ) = 0.76030E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8220 7.3615 3.5468 2.8068 2.4765 1.2556 1.2556 0.9830 0.9830 1.1264 1.1264 0.9083 0.9083 0.9527 0.8199 0.8199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45994.00294843 -Hartree energ DENC = -77920.09063456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84721250 PAW double counting = 82566.73946676 -82170.19416086 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5276.26426394 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23066484 eV energy without entropy = -847.24226068 energy(sigma->0) = -847.23453012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.3215922E-04 (-0.3469576E-06) number of electron 559.9999911 magnetization augmentation part 41.6778619 magnetization Broyden mixing: rms(total) = 0.59520E-03 rms(broyden)= 0.59516E-03 rms(prec ) = 0.64306E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8217 7.3965 3.7438 2.8212 2.4529 1.5789 1.2751 1.2751 1.0528 1.0528 0.8588 0.9034 0.9034 0.9757 0.9757 0.9404 0.9404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45994.00294843 -Hartree energ DENC = -77920.13887868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84682422 PAW double counting = 82566.09143111 -82169.54506957 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5276.21671935 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23069699 eV energy without entropy = -847.24229284 energy(sigma->0) = -847.23456228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.1938747E-04 (-0.2008844E-06) number of electron 559.9999911 magnetization augmentation part 41.6778886 magnetization Broyden mixing: rms(total) = 0.28189E-03 rms(broyden)= 0.28178E-03 rms(prec ) = 0.31694E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9055 7.8461 4.6825 2.9340 2.4952 2.2122 1.2547 1.2547 1.0105 1.0105 1.0301 1.0160 0.8676 0.8676 0.9909 0.9909 0.9650 0.9650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45994.00294843 -Hartree energ DENC = -77920.17802787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84743743 PAW double counting = 82568.23198223 -82171.68511261 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5276.17871083 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23071638 eV energy without entropy = -847.24231223 energy(sigma->0) = -847.23458166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.8621908E-05 (-0.1597600E-06) number of electron 559.9999911 magnetization augmentation part 41.6778886 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45994.00294843 -Hartree energ DENC = -77920.24222511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84805634 PAW double counting = 82568.83077425 -82172.28361976 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5276.11542600 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23072500 eV energy without entropy = -847.24232085 energy(sigma->0) = -847.23459029 -------------------------------------------------------------------------------------------------------- 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 -90.3119 2 -90.2997 3 -90.2451 4 -89.9484 5 -90.0525 6 -90.2174 7 -90.4163 8 -90.1678 9 -90.2368 10 -90.2097 11 -89.9192 12 -90.4390 13 -90.2040 14 -90.3706 15 -90.4614 16 -90.2810 17 -91.1906 18 -89.9652 19 -90.4052 20 -90.1889 21 -90.4753 22 -90.2422 23 -90.1673 24 -90.6461 25 -89.9424 26 -90.5945 27 -90.1821 28 -91.1946 29 -90.7749 30 -90.7069 31 -90.4851 32 -75.4336 33 -76.3294 34 -76.1494 35 -75.9985 36 -76.4491 37 -76.1209 38 -76.1396 39 -75.9526 40 -76.0577 41 -76.2378 42 -76.0650 43 -75.6988 44 -76.1970 45 -76.3114 46 -76.1981 47 -76.7541 48 -75.4632 49 -75.9564 50 -76.0981 51 -76.2143 52 -76.4132 53 -76.1880 54 -76.1573 55 -76.2197 56 -76.0442 57 -76.3596 58 -76.0439 59 -76.3552 60 -76.1118 61 -76.0633 62 -76.4892 63 -75.4661 64 -76.5232 65 -76.1318 66 -76.9427 67 -76.5052 68 -76.4354 69 -76.1131 70 -76.5995 71 -76.0675 72 -76.3700 73 -76.0528 74 -76.5523 75 -76.2754 76 -76.7861 77 -76.2922 78 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----------------------------------------------------------------------------------- 1.25824 1.24101 9.03691 0.021414 0.094686 0.060462 3.65212 1.18156 7.18930 -0.085650 -0.053559 -0.085091 2.94025 0.85502 14.24923 0.006158 0.007302 0.023033 0.98910 3.84707 3.50002 -0.006588 -0.017488 -0.035189 0.92085 3.69558 10.83033 -0.067965 0.536913 -0.611543 3.43530 3.58730 5.34971 -0.010686 0.013815 -0.085847 3.37171 3.35226 12.55559 -0.007576 -0.025037 0.000049 1.26609 6.12413 8.94221 -0.114092 -0.220913 0.243209 3.70954 6.05660 7.17783 -0.034932 0.002189 0.037636 3.23311 5.73672 14.48522 0.045007 -0.050246 -0.041791 1.11662 8.70475 3.42756 0.001192 -0.009515 -0.043150 0.87078 8.50959 10.85368 0.418196 -0.278228 -0.042107 3.51474 8.46827 5.34655 -0.020764 -0.032879 -0.094862 3.39053 8.16177 12.63586 -0.045180 0.046860 -0.004023 6.09869 1.66134 9.05363 0.036096 -0.040062 -0.234556 8.48284 0.93746 7.21389 0.067507 -0.037466 -0.119989 7.94311 1.18218 14.44636 -0.036458 0.017101 0.034140 5.82459 3.56938 3.47336 0.043974 -0.007519 -0.015600 5.85726 4.11193 10.79327 -0.247577 0.865365 -0.170429 8.26296 3.36034 5.36980 0.009557 0.068996 -0.090151 8.18963 3.44204 12.55478 -0.003880 -0.010315 0.008657 6.17059 6.58832 9.01652 -0.059862 -0.085145 0.101142 8.54518 5.86533 7.14066 0.077685 0.016096 0.014218 7.97618 6.37537 15.21221 -0.024121 -0.039901 -0.006904 5.89578 8.44666 3.45139 0.049416 -0.008926 0.000993 5.76001 8.98597 10.84576 0.412839 -0.653034 0.577448 8.36136 8.25931 5.29831 0.011247 0.002390 -0.109548 8.21940 8.33644 12.75299 0.005834 -0.014750 0.010784 9.41083 3.75875 15.25758 -0.008036 -0.001309 -0.008327 5.29897 2.09766 15.15854 0.024676 0.016019 -0.019181 5.52055 5.01206 16.21899 0.018581 0.013033 0.008471 0.70693 0.14143 2.41478 -0.016891 -0.014956 0.022576 0.80354 0.27316 10.26625 -0.097962 -0.025801 0.005756 2.94701 2.33916 6.28181 0.005587 0.006442 0.037694 2.89170 1.80795 12.91914 -0.014012 0.031520 -0.027435 1.51405 2.61122 2.51433 0.000703 0.037590 0.011798 1.53129 2.68814 9.71572 -0.028810 -0.181649 -0.069789 4.08418 4.76374 6.26957 0.021532 -0.069095 -0.006324 3.51479 4.24025 13.92482 0.008099 0.024441 0.023212 4.54227 3.00340 4.30632 0.032600 -0.020713 0.012152 4.37915 3.64663 11.25426 -0.464949 -0.664258 1.106343 2.17960 4.23687 4.54798 -0.037524 0.019636 0.021174 1.95116 3.97006 12.01673 0.015634 0.006250 0.010326 2.61443 0.67776 8.34077 0.025196 -0.005727 -0.010944 1.47467 0.66707 14.93418 -0.000205 -0.000038 0.011922 0.14594 1.40314 7.86828 -0.034513 0.024275 -0.017199 8.73889 2.23701 15.43276 0.014288 -0.005300 -0.000297 0.50429 5.06347 2.56386 -0.008712 -0.017615 0.023942 0.70026 5.12930 10.09721 -0.305163 0.182379 -0.506829 3.01379 7.22496 6.27768 -0.012067 0.051416 -0.008189 3.74268 6.71184 13.26973 -0.021584 -0.037031 0.002025 1.62502 7.42434 2.49227 0.003412 0.006939 0.024561 1.41301 7.57706 9.64875 -0.050195 0.131664 -0.006854 4.11910 9.66193 6.27926 0.021186 -0.022408 0.027255 3.67839 9.21320 13.84283 -0.001829 -0.019008 -0.020023 4.65353 7.88023 4.34164 0.015629 0.004653 0.032412 4.29534 8.47306 11.32413 0.168449 -0.058973 -0.000687 2.28489 9.10392 4.49575 -0.011587 0.025964 0.035438 1.83891 8.36645 12.16404 0.024647 0.023811 0.024008 2.70938 5.61923 8.39061 0.073146 0.017982 -0.073864 0.28934 6.25201 7.65414 -0.020804 0.063446 -0.086978 8.94036 5.20010 15.92927 -0.019529 -0.003753 0.006686 5.44646 9.61874 2.44216 0.012468 -0.010780 0.014599 5.61774 0.77526 10.33697 0.068146 -0.058537 0.260533 7.97477 1.89250 6.00260 -0.025633 0.022947 0.042935 7.66273 1.96315 13.03180 0.005237 0.023678 -0.021843 6.34807 2.30089 2.53032 -0.009328 0.026336 0.007271 6.42912 3.15709 9.60395 0.087253 -0.052333 0.207908 8.57548 4.32833 6.63677 -0.011609 -0.088842 -0.032563 9.03430 4.16227 13.72047 0.008614 -0.002441 -0.000761 9.51132 3.20221 4.34874 0.052205 -0.032613 0.004540 9.23204 3.17467 11.40587 1.103316 -0.330763 -1.755169 6.98899 3.94268 4.55149 -0.044563 0.012753 0.015113 6.89398 4.24118 12.04801 -0.006381 -0.003866 -0.010900 7.40348 0.94330 8.42361 -0.098614 0.025754 0.087339 6.50765 0.95086 15.22428 0.017100 0.010509 -0.008050 4.96210 1.80524 7.91040 0.078832 0.018184 0.097535 3.83248 1.48822 15.48581 -0.037941 -0.010260 -0.012789 5.40975 4.75821 2.47045 -0.007836 -0.002378 -0.007837 5.73783 5.63544 10.25661 -0.196933 0.061138 -0.332007 8.05979 6.77225 5.88408 -0.033130 0.041298 0.007700 8.24122 6.99322 13.69839 0.012383 0.022002 -0.024017 6.38818 7.16377 2.51243 0.009166 0.017881 0.014375 6.32809 8.08806 9.62085 -0.015250 0.131549 -0.042119 8.67768 9.19784 6.59030 0.012321 -0.020144 0.023231 8.65557 9.53433 13.90272 0.010948 -0.019623 -0.013093 9.60864 8.12604 4.27782 0.060495 -0.026296 0.023823 9.13650 8.06737 11.37972 -0.637212 0.488188 1.553109 7.09137 8.85605 4.48321 -0.050890 0.037172 0.003334 6.76928 8.82104 12.15935 -0.003703 0.000257 -0.000835 7.57319 6.05444 8.42243 -0.026495 -0.004905 0.000371 6.52532 5.63757 15.09392 0.029425 0.029686 -0.028503 5.07830 6.63346 7.82361 0.013576 0.023337 -0.041728 4.07861 5.71540 15.90864 -0.006241 0.018271 -0.012683 5.58635 3.37237 16.11748 -0.001357 -0.011699 -0.030672 5.24529 2.52015 13.55877 -0.012665 -0.013993 -0.001887 8.05246 7.54782 16.35059 -0.005862 -0.013003 0.006649 1.18794 3.57258 15.79182 0.007046 0.004137 0.005700 1.73257 6.27623 14.82922 -0.014227 -0.014742 -0.008167 5.92527 5.41202 17.75629 -0.007558 0.022212 0.000998 3.55451 6.75412 18.73509 -0.089693 0.090200 0.385307 1.01464 1.08523 2.51103 0.003021 -0.016213 -0.013539 1.95568 2.89529 1.69761 0.007291 -0.015229 -0.005349 0.94436 5.95778 2.56480 0.010720 0.012281 -0.011984 2.05618 7.67303 1.65822 0.000007 -0.016163 0.000900 5.78160 0.81113 2.52924 0.002197 -0.015306 -0.027676 6.72430 2.56641 1.67514 0.000290 -0.011936 0.003992 5.78424 5.68039 2.53562 0.012930 0.019836 -0.010749 6.77779 7.41649 1.65929 0.003985 -0.018323 0.004864 6.00375 2.17363 13.03607 -0.003699 -0.004450 -0.012644 0.78731 0.11087 14.51687 0.009961 0.002724 -0.000306 7.47376 8.32308 16.26701 -0.014383 -0.003830 -0.011470 1.47278 2.63814 15.84935 0.010137 -0.006174 0.002651 1.31363 5.93355 15.63878 0.023214 0.007626 0.044343 6.84622 5.27155 18.03390 -0.056952 0.023129 0.015340 4.41347 6.29544 18.77683 0.080870 -0.013661 0.014390 3.37394 6.76063 17.78420 -0.094786 0.018860 -0.275329 ----------------------------------------------------------------------------------- total drift: 0.079739 0.022127 -0.000423 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -847.2307250039 eV energy without entropy= -847.2423208505 energy(sigma->0) = -847.23459029 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.985 0.501 2.117 4 0.627 0.982 0.503 2.113 5 0.625 0.998 0.530 2.153 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 0.970 0.492 2.086 11 0.627 0.983 0.505 2.115 12 0.619 0.980 0.515 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 1.031 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 0.901 0.440 1.943 29 0.624 0.960 0.478 2.061 30 0.627 0.973 0.491 2.091 31 0.625 0.971 0.492 2.088 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 4.217 42 1.234 2.991 0.005 4.230 43 1.238 3.006 0.006 4.250 44 1.235 2.991 0.006 4.232 45 1.239 2.971 0.010 4.220 46 1.230 3.004 0.005 4.240 47 1.236 2.961 0.006 4.203 48 1.239 2.972 0.009 4.220 49 1.232 3.001 0.005 4.238 50 1.235 2.988 0.006 4.228 51 1.234 2.989 0.006 4.229 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.989 0.007 4.236 56 1.235 2.991 0.006 4.231 57 1.233 2.998 0.005 4.236 58 1.234 2.992 0.005 4.231 59 1.233 2.991 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 4.201 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 2.975 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 1.238 2.961 0.006 4.205 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 2.972 0.006 4.217 95 1.233 2.988 0.005 4.226 96 1.243 2.986 0.010 4.240 97 1.243 2.956 0.011 4.210 98 1.245 2.959 0.011 4.215 99 1.244 2.961 0.011 4.215 100 1.240 2.964 0.010 4.215 101 1.250 2.940 0.016 4.205 102 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 0.151 0.006 0.000 0.158 116 0.155 0.006 0.000 0.162 117 0.159 0.006 0.000 0.165 -------------------------------------------------- tot 108.14 239.33 16.13 363.60 total amount of memory used by VASP MPI-rank0 426174. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12108. 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): 1070.228 User time (sec): 882.220 System time (sec): 188.008 Elapsed time (sec): 1072.625 Maximum memory used (kb): 943336. Average memory used (kb): N/A Minor page faults: 309268 Major page faults: 0 Voluntary context switches: 23044