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 02:25:34 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 0.344 0.536- 39 1.64 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 1.67 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 1.64 40 0.466 0.308 0.184- 6 1.63 18 1.63 41 0.449 0.374 0.480- 19 1.62 7 1.68 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- 24 1.63 31 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 1.67 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 0.96 117 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 0.96 117 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 0.302363470 0.087573790 0.608534830 0.101505090 0.394800890 0.149396730 0.094500930 0.379254990 0.462287630 0.352544350 0.368142890 0.228349920 0.346047720 0.344493330 0.536166900 0.129931190 0.628481880 0.381694370 0.380687870 0.621551870 0.306382490 0.330667560 0.588759190 0.618112030 0.114591750 0.893315570 0.146303740 0.089363040 0.873287100 0.463284370 0.360695780 0.869046620 0.228215260 0.347135340 0.838169540 0.539261160 0.625871170 0.170492830 0.386450170 0.870542010 0.096205750 0.307921610 0.814748520 0.120998360 0.616725830 0.597741670 0.366303200 0.148258790 0.601094730 0.421982620 0.460705990 0.847977380 0.344851180 0.229207620 0.839980640 0.352372960 0.535812020 0.633249870 0.676118660 0.384866170 0.876939460 0.601922530 0.304795670 0.817161450 0.654819440 0.649843090 0.605048260 0.866828810 0.147321180 0.591114920 0.922174830 0.462946460 0.858074970 0.847602800 0.226156010 0.842829650 0.855001880 0.544387510 0.965160280 0.385527140 0.651265290 0.543277320 0.216555260 0.647775440 0.566542130 0.515042240 0.694567240 0.072547710 0.014514230 0.103073870 0.082462280 0.028032950 0.438210170 0.302433900 0.240054190 0.268136210 0.297733390 0.185686020 0.551807540 0.155377600 0.267973470 0.107323060 0.157147340 0.275867080 0.414711210 0.419133920 0.488873600 0.267613630 0.360156780 0.435243930 0.594593040 0.466145670 0.308220310 0.183813540 0.449404890 0.374230920 0.480382830 0.223678930 0.434804240 0.194128540 0.200069840 0.407243730 0.513020390 0.268303470 0.069554680 0.356021960 0.152162800 0.067851240 0.637923360 0.014977020 0.143995640 0.335854020 0.897536550 0.228805740 0.658638670 0.051752090 0.519632810 0.109437080 0.071863500 0.526388760 0.430994670 0.309286780 0.741453380 0.267959750 0.380210830 0.688092640 0.565472480 0.166765770 0.761914780 0.106381600 0.145008760 0.777587070 0.411852740 0.422718310 0.991544910 0.268027310 0.377995290 0.945176130 0.591018320 0.477563390 0.808700190 0.185321140 0.440804600 0.869538620 0.483365540 0.234484590 0.934279950 0.191899200 0.188132330 0.861896470 0.519440210 0.278047300 0.576667420 0.358149440 0.029693650 0.641605210 0.326713360 0.916490350 0.533732740 0.679970560 0.558936860 0.987112910 0.104242560 0.576514180 0.079560130 0.441229100 0.818402230 0.194216080 0.256218100 0.785917420 0.200587440 0.556176700 0.651463830 0.236125840 0.108005680 0.659781030 0.323992910 0.409940360 0.880049050 0.444190060 0.283287380 0.925962020 0.426578960 0.585732350 0.976088160 0.328623690 0.185624160 0.947427580 0.325797120 0.486854530 0.717237120 0.404613360 0.194278260 0.707249450 0.434844730 0.514284540 0.759774050 0.096805540 0.359557990 0.667728030 0.098921930 0.650422520 0.509230030 0.185260820 0.337651730 0.393299660 0.152375600 0.661493640 0.555169270 0.488305960 0.105449850 0.588838090 0.578330570 0.437799000 0.827126940 0.694994720 0.251159150 0.842661510 0.717089130 0.584849910 0.655579720 0.735173520 0.107241830 0.649412750 0.830028500 0.410661540 0.890537430 0.943917800 0.281303810 0.887177410 0.977643570 0.593678120 0.986075910 0.833925820 0.182596780 0.937623570 0.827905250 0.485738310 0.727744020 0.908842650 0.191363940 0.694323970 0.905217300 0.519005980 0.777189760 0.621330640 0.359507640 0.666988010 0.581292410 0.646129560 0.521155360 0.680751250 0.333947090 0.417235760 0.588032440 0.679388710 0.569960490 0.347171470 0.689008960 0.538901050 0.261457510 0.579680000 0.827223310 0.776311930 0.698078670 0.120996550 0.367199740 0.674421700 0.174830450 0.641302750 0.630879650 0.612033080 0.548221730 0.760453700 0.360368060 0.696290790 0.800325540 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 0.615320280 0.223395690 0.557273570 0.081978870 0.011117440 0.619743910 0.766193290 0.854744640 0.694196020 0.150698850 0.271424670 0.676694500 0.130057770 0.609462660 0.665559910 0.707923050 0.538813720 0.770750030 0.446091330 0.646982670 0.799951910 0.342358720 0.695977440 0.758110800 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 0.30236347 0.08757379 0.60853483 0.10150509 0.39480089 0.14939673 0.09450093 0.37925499 0.46228763 0.35254435 0.36814289 0.22834992 0.34604772 0.34449333 0.53616690 0.12993119 0.62848188 0.38169437 0.38068787 0.62155187 0.30638249 0.33066756 0.58875919 0.61811203 0.11459175 0.89331557 0.14630374 0.08936304 0.87328710 0.46328437 0.36069578 0.86904662 0.22821526 0.34713534 0.83816954 0.53926116 0.62587117 0.17049283 0.38645017 0.87054201 0.09620575 0.30792161 0.81474852 0.12099836 0.61672583 0.59774167 0.36630320 0.14825879 0.60109473 0.42198262 0.46070599 0.84797738 0.34485118 0.22920762 0.83998064 0.35237296 0.53581202 0.63324987 0.67611866 0.38486617 0.87693946 0.60192253 0.30479567 0.81716145 0.65481944 0.64984309 0.60504826 0.86682881 0.14732118 0.59111492 0.92217483 0.46294646 0.85807497 0.84760280 0.22615601 0.84282965 0.85500188 0.54438751 0.96516028 0.38552714 0.65126529 0.54327732 0.21655526 0.64777544 0.56654213 0.51504224 0.69456724 0.07254771 0.01451423 0.10307387 0.08246228 0.02803295 0.43821017 0.30243390 0.24005419 0.26813621 0.29773339 0.18568602 0.55180754 0.15537760 0.26797347 0.10732306 0.15714734 0.27586708 0.41471121 0.41913392 0.48887360 0.26761363 0.36015678 0.43524393 0.59459304 0.46614567 0.30822031 0.18381354 0.44940489 0.37423092 0.48038283 0.22367893 0.43480424 0.19412854 0.20006984 0.40724373 0.51302039 0.26830347 0.06955468 0.35602196 0.15216280 0.06785124 0.63792336 0.01497702 0.14399564 0.33585402 0.89753655 0.22880574 0.65863867 0.05175209 0.51963281 0.10943708 0.07186350 0.52638876 0.43099467 0.30928678 0.74145338 0.26795975 0.38021083 0.68809264 0.56547248 0.16676577 0.76191478 0.10638160 0.14500876 0.77758707 0.41185274 0.42271831 0.99154491 0.26802731 0.37799529 0.94517613 0.59101832 0.47756339 0.80870019 0.18532114 0.44080460 0.86953862 0.48336554 0.23448459 0.93427995 0.19189920 0.18813233 0.86189647 0.51944021 0.27804730 0.57666742 0.35814944 0.02969365 0.64160521 0.32671336 0.91649035 0.53373274 0.67997056 0.55893686 0.98711291 0.10424256 0.57651418 0.07956013 0.44122910 0.81840223 0.19421608 0.25621810 0.78591742 0.20058744 0.55617670 0.65146383 0.23612584 0.10800568 0.65978103 0.32399291 0.40994036 0.88004905 0.44419006 0.28328738 0.92596202 0.42657896 0.58573235 0.97608816 0.32862369 0.18562416 0.94742758 0.32579712 0.48685453 0.71723712 0.40461336 0.19427826 0.70724945 0.43484473 0.51428454 0.75977405 0.09680554 0.35955799 0.66772803 0.09892193 0.65042252 0.50923003 0.18526082 0.33765173 0.39329966 0.15237560 0.66149364 0.55516927 0.48830596 0.10544985 0.58883809 0.57833057 0.43779900 0.82712694 0.69499472 0.25115915 0.84266151 0.71708913 0.58484991 0.65557972 0.73517352 0.10724183 0.64941275 0.83002850 0.41066154 0.89053743 0.94391780 0.28130381 0.88717741 0.97764357 0.59367812 0.98607591 0.83392582 0.18259678 0.93762357 0.82790525 0.48573831 0.72774402 0.90884265 0.19136394 0.69432397 0.90521730 0.51900598 0.77718976 0.62133064 0.35950764 0.66698801 0.58129241 0.64612956 0.52115536 0.68075125 0.33394709 0.41723576 0.58803244 0.67938871 0.56996049 0.34717147 0.68900896 0.53890105 0.26145751 0.57968000 0.82722331 0.77631193 0.69807867 0.12099655 0.36719974 0.67442170 0.17483045 0.64130275 0.63087965 0.61203308 0.54822173 0.76045370 0.36036806 0.69629079 0.80032554 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 0.61532028 0.22339569 0.55727357 0.08197887 0.01111744 0.61974391 0.76619329 0.85474464 0.69419602 0.15069885 0.27142467 0.67669450 0.13005777 0.60946266 0.66555991 0.70792305 0.53881372 0.77075003 0.44609133 0.64698267 0.79995191 0.34235872 0.69597744 0.75811080 position of ions in cartesian coordinates (Angst): 1.25824390 1.24101145 9.03690520 3.65212271 1.18155697 7.18929855 2.94632641 0.85334703 14.25655927 0.98909808 3.84706621 3.50001878 0.92084730 3.69558198 10.83032666 3.43530496 3.58730213 5.34970885 3.37199972 3.35685325 12.56114656 1.26609109 6.12412855 8.94221356 3.70954443 6.05660032 7.17783093 3.22213052 5.73705795 14.48093084 1.11661868 8.70475278 3.42755720 0.87078206 8.50958895 10.85367797 3.51473510 8.46826836 5.34655408 3.38259784 8.16739221 12.63363789 6.09868896 1.66133669 9.05363092 8.48283992 0.93745961 7.21388894 7.93917030 1.17904674 14.44845539 5.82458611 3.56937560 3.47335949 5.85725940 4.11193368 10.79327251 8.26296294 3.36034025 5.36980277 8.18504015 3.43363488 12.55283254 6.17058937 6.58831658 9.01652147 8.54517872 5.86532575 7.14065542 7.96268266 6.38077017 15.22431596 5.89578386 8.44665731 3.45139346 5.76001294 8.98596664 10.84576152 8.36135709 8.25931292 5.29831063 8.21280182 8.33141192 12.75373638 9.40483062 3.75669982 15.25763481 5.29386805 2.11018375 15.17587572 5.52056781 5.01873640 16.27209904 0.70692810 0.14143130 2.41478164 0.80353884 0.27316204 10.26624764 2.94701270 2.33916484 6.28180932 2.90120943 1.80938400 12.92757047 1.51404906 2.61121924 2.51433031 1.53129397 2.68813710 9.71572152 4.08417504 4.76374080 6.26956649 3.50948291 4.24115613 13.92993547 4.54227258 3.00339733 4.30632479 4.37914506 3.64662584 11.25425522 2.17959907 4.23687165 4.54798131 1.94954454 3.96831322 12.01887753 2.61443487 0.67776306 8.34076855 1.48272302 0.66116419 14.94506434 0.14594088 1.40313959 7.86828051 8.74588335 2.22955635 15.43037600 0.50428893 5.06346838 2.56385689 0.70026094 5.12930052 10.09720521 3.01378936 7.22495900 6.27767528 3.70489599 6.70499487 13.24770831 1.62501903 7.42434143 2.49227408 1.41301176 7.57705724 9.64875420 4.11910248 9.66193090 6.27925805 3.68330706 9.21009867 13.84618808 4.65353049 7.88023344 4.34164437 4.29534108 8.47306257 11.32413319 2.28489288 9.10392280 4.49575305 1.83322163 8.39859501 12.16927902 2.70938187 5.61923187 8.39061047 0.28934443 6.25200648 7.65413605 8.93057525 5.20086261 15.93013269 5.44645962 9.61874407 2.44216134 5.61773865 0.77525937 10.33697416 7.97477322 1.89250363 6.00259566 7.65823083 1.95458820 13.02992975 6.34807203 2.30088575 2.53032251 6.42911749 3.15709059 9.60395157 8.57547956 4.32833009 6.63676609 9.02287023 4.15672189 13.72235006 9.51131538 3.20221439 4.34874342 9.23203752 3.17467139 11.40587214 6.98898801 3.94268206 4.55148891 6.89166496 4.23726620 12.04849363 7.40348147 0.94330416 8.42360953 6.50655560 0.96392694 15.23789066 4.96210037 1.80524071 7.91039668 3.83243774 1.48479661 15.49726132 5.40974702 4.75820953 2.47044534 5.73782678 5.63543814 10.25661488 8.05978958 6.77225095 5.88407620 8.21116341 6.98754595 13.70167654 6.38817858 7.16376603 2.51242728 6.32808565 8.08806331 9.62084715 8.67768169 9.19783710 6.59029564 8.64494058 9.52647179 13.90850102 9.60863921 8.12604005 4.27781893 9.13650411 8.06737369 11.37972169 7.09137061 8.85605361 4.48321315 6.76571495 8.82072704 12.15910602 7.57318572 6.05444458 8.42242995 6.49934461 5.66429926 15.13731657 5.07830460 6.63345802 7.82360556 4.06567876 5.72997627 15.91650129 5.55387740 3.38294990 16.14188143 5.25122428 2.54772564 13.58055754 8.06072864 7.56463187 16.35436370 1.17902910 3.57811177 15.80013577 1.70360385 6.24905921 14.78004656 5.96384618 5.34204797 17.81566594 3.51154169 6.78488027 18.74977065 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 5.99587771 2.17683909 13.05562687 0.79882834 0.10833189 14.51916201 7.46603260 8.32890529 16.26340221 1.46845782 2.64484884 15.85338220 1.26732453 5.93879919 15.59252459 6.89822873 5.25037331 18.05688506 4.34685667 6.30440617 18.74101736 3.33605292 6.78182689 17.76077723 -------------------------------------------------------------------------------------------------------- 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 426142. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12076. 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) : 0.4229964E+04 (-0.2386220E+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 = 45800.18780880 -Hartree energ DENC = -75907.36345136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.69439269 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.01423014 eigenvalues EBANDS = -1935.60028630 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4229.96415011 eV energy without entropy = 4229.97838025 energy(sigma->0) = 4229.96889349 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.4660819E+04 (-0.4557591E+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 = 45800.18780880 -Hartree energ DENC = -75907.36345136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.69439269 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01288632 eigenvalues EBANDS = -6596.44595531 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.85440245 eV energy without entropy = -430.86728876 energy(sigma->0) = -430.85869789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5125286E+03 (-0.5103271E+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 = 45800.18780880 -Hartree energ DENC = -75907.36345136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.69439269 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01175676 eigenvalues EBANDS = -7108.97338184 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.38295853 eV energy without entropy = -943.39471529 energy(sigma->0) = -943.38687745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1221716E+02 (-0.1217220E+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 = 45800.18780880 -Hartree energ DENC = -75907.36345136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.69439269 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01172672 eigenvalues EBANDS = -7121.19050966 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.60011640 eV energy without entropy = -955.61184312 energy(sigma->0) = -955.60402531 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.3958683E+00 (-0.3953384E+00) number of electron 559.9999766 magnetization augmentation part 51.8800837 magnetization Broyden mixing: rms(total) = 0.81218E+01 rms(broyden)= 0.81162E+01 rms(prec ) = 0.84335E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45800.18780880 -Hartree energ DENC = -75907.36345136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.69439269 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01172124 eigenvalues EBANDS = -7121.58637248 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.99598469 eV energy without entropy = -956.00770594 energy(sigma->0) = -955.99989178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1080355E+03 (-0.4711822E+02) number of electron 559.9999811 magnetization augmentation part 42.2319647 magnetization Broyden mixing: rms(total) = 0.37622E+01 rms(broyden)= 0.37599E+01 rms(prec ) = 0.37949E+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 = 45800.18780880 -Hartree energ DENC = -77212.40201216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.66567984 PAW double counting = 45898.58183744 -45501.93243811 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -5768.79015668 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.96051407 eV energy without entropy = -847.97210988 energy(sigma->0) = -847.96437934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4595617E+00 (-0.1435836E+01) number of electron 559.9999814 magnetization augmentation part 41.5566755 magnetization Broyden mixing: rms(total) = 0.14616E+01 rms(broyden)= 0.14614E+01 rms(prec ) = 0.14896E+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 = 45800.18780880 -Hartree energ DENC = -77420.09470962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.78134875 PAW double counting = 65526.48381163 -65129.48648845 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5572.10149028 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.50095235 eV energy without entropy = -847.51254818 energy(sigma->0) = -847.50481763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3346265E+00 (-0.9598647E-01) number of electron 559.9999812 magnetization augmentation part 41.7689306 magnetization Broyden mixing: rms(total) = 0.59299E+00 rms(broyden)= 0.59297E+00 rms(prec ) = 0.61024E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5581 1.0864 1.0864 2.5015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45800.18780880 -Hartree energ DENC = -77517.47529554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.76725991 PAW double counting = 75567.81517525 -75170.87067379 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5478.31936728 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.16632582 eV energy without entropy = -847.17792166 energy(sigma->0) = -847.17019110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4415904E-01 (-0.4113531E-01) number of electron 559.9999812 magnetization augmentation part 41.6945666 magnetization Broyden mixing: rms(total) = 0.85646E-01 rms(broyden)= 0.85601E-01 rms(prec ) = 0.96092E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4990 2.5219 1.0367 1.0367 1.4010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45800.18780880 -Hartree energ DENC = -77641.68792540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.67652596 PAW double counting = 83400.63272892 -83004.25784463 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5359.40222727 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.12216679 eV energy without entropy = -847.13376262 energy(sigma->0) = -847.12603206 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.6747580E-02 (-0.7076629E-02) number of electron 559.9999813 magnetization augmentation part 41.6519904 magnetization Broyden mixing: rms(total) = 0.59165E-01 rms(broyden)= 0.59137E-01 rms(prec ) = 0.67312E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3844 2.5546 1.6615 1.0266 1.0266 0.6529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45800.18780880 -Hartree energ DENC = -77664.69717485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.22468570 PAW double counting = 82967.13381630 -82570.72300476 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5336.98381238 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.12891437 eV energy without entropy = -847.14051020 energy(sigma->0) = -847.13277964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.4488714E-04 (-0.6462165E-03) number of electron 559.9999813 magnetization augmentation part 41.6650932 magnetization Broyden mixing: rms(total) = 0.33377E-01 rms(broyden)= 0.33374E-01 rms(prec ) = 0.42145E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4754 2.5045 2.2559 1.0286 1.0286 1.0174 1.0174 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45800.18780880 -Hartree energ DENC = -77675.48501343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.33107047 PAW double counting = 82754.07942036 -82357.58716359 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5326.38375894 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.12886948 eV energy without entropy = -847.14046532 energy(sigma->0) = -847.13273476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.1459115E-02 (-0.6893003E-03) number of electron 559.9999812 magnetization augmentation part 41.6657152 magnetization Broyden mixing: rms(total) = 0.11599E-01 rms(broyden)= 0.11587E-01 rms(prec ) = 0.20636E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5059 2.9612 2.5209 1.1484 1.1484 0.9022 0.9301 0.9301 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45800.18780880 -Hartree energ DENC = -77692.46450106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.47173005 PAW double counting = 82433.86135559 -82037.30223606 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5309.61325274 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.13032859 eV energy without entropy = -847.14192443 energy(sigma->0) = -847.13419387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.3308259E-02 (-0.4341548E-03) number of electron 559.9999812 magnetization augmentation part 41.6707497 magnetization Broyden mixing: rms(total) = 0.13342E-01 rms(broyden)= 0.13336E-01 rms(prec ) = 0.17425E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5052 3.1299 2.5416 1.1531 1.1531 1.1474 1.1474 0.8846 0.8846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45800.18780880 -Hartree energ DENC = -77705.07826406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54321934 PAW double counting = 82336.92017287 -81940.31308376 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5297.12225687 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.13363685 eV energy without entropy = -847.14523269 energy(sigma->0) = -847.13750213 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.3900716E-02 (-0.2819508E-03) number of electron 559.9999813 magnetization augmentation part 41.6701591 magnetization Broyden mixing: rms(total) = 0.92938E-02 rms(broyden)= 0.92853E-02 rms(prec ) = 0.12145E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6044 3.4891 2.4434 2.2277 1.1548 1.1548 0.8918 1.0319 1.0232 1.0232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45800.18780880 -Hartree energ DENC = -77712.27743566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.56878097 PAW double counting = 82386.48139973 -81989.87437210 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5289.95248613 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.13753757 eV energy without entropy = -847.14913341 energy(sigma->0) = -847.14140285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.4848720E-02 (-0.1273034E-03) number of electron 559.9999813 magnetization augmentation part 41.6678998 magnetization Broyden mixing: rms(total) = 0.38242E-02 rms(broyden)= 0.38179E-02 rms(prec ) = 0.55017E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7134 4.8116 2.7706 2.4839 1.0840 1.0840 1.0847 1.0847 0.9261 0.9261 0.8787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45800.18780880 -Hartree energ DENC = -77720.93405912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60459395 PAW double counting = 82485.25290653 -82088.65455618 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5281.32784710 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.14238629 eV energy without entropy = -847.15398213 energy(sigma->0) = -847.14625157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.2114273E-02 (-0.3849002E-04) number of electron 559.9999813 magnetization augmentation part 41.6668401 magnetization Broyden mixing: rms(total) = 0.37024E-02 rms(broyden)= 0.37012E-02 rms(prec ) = 0.43611E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7142 5.3169 2.8326 2.4688 1.0276 1.0276 1.2138 1.0248 1.0248 1.1181 0.9519 0.8490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45800.18780880 -Hartree energ DENC = -77724.87165047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60794796 PAW double counting = 82498.54537436 -82101.95038165 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5277.39236640 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.14450056 eV energy without entropy = -847.15609640 energy(sigma->0) = -847.14836584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.1024908E-02 (-0.2194048E-04) number of electron 559.9999813 magnetization augmentation part 41.6670778 magnetization Broyden mixing: rms(total) = 0.26137E-02 rms(broyden)= 0.26118E-02 rms(prec ) = 0.30727E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7233 5.6444 2.8348 2.4576 1.3212 1.3212 1.2726 1.0574 1.0574 0.8670 0.8670 0.9896 0.9896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45800.18780880 -Hartree energ DENC = -77725.94164307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60283527 PAW double counting = 82484.06783074 -82087.47344510 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5276.31767894 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.14552547 eV energy without entropy = -847.15712131 energy(sigma->0) = -847.14939075 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2382 total energy-change (2. order) :-0.7029640E-03 (-0.2766014E-05) number of electron 559.9999813 magnetization augmentation part 41.6673121 magnetization Broyden mixing: rms(total) = 0.13940E-02 rms(broyden)= 0.13938E-02 rms(prec ) = 0.17610E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8699 6.8718 3.2430 2.5223 2.5000 0.9639 0.9639 1.1758 1.1758 1.0499 1.0499 0.8647 0.9638 0.9638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45800.18780880 -Hartree energ DENC = -77726.61845812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60009442 PAW double counting = 82473.93269859 -82077.33917486 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5275.63796409 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.14622843 eV energy without entropy = -847.15782427 energy(sigma->0) = -847.15009371 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2724 total energy-change (2. order) :-0.5663458E-03 (-0.4312713E-05) number of electron 559.9999813 magnetization augmentation part 41.6676345 magnetization Broyden mixing: rms(total) = 0.73190E-03 rms(broyden)= 0.73109E-03 rms(prec ) = 0.87331E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8545 7.1067 3.3953 2.5978 2.4852 1.2363 1.2363 0.9822 0.9822 1.0254 1.0254 0.8624 0.8624 1.0828 1.0828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45800.18780880 -Hartree energ DENC = -77727.34253231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.59755085 PAW double counting = 82466.32103313 -82069.72833234 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5274.91108973 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.14679478 eV energy without entropy = -847.15839062 energy(sigma->0) = -847.15066006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2670 total energy-change (2. order) :-0.8897184E-04 (-0.3259827E-05) number of electron 559.9999813 magnetization augmentation part 41.6673639 magnetization Broyden mixing: rms(total) = 0.69956E-03 rms(broyden)= 0.69839E-03 rms(prec ) = 0.77661E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8087 7.3196 3.5009 2.7911 2.4797 1.2592 1.2592 0.9778 0.9778 1.1194 1.1194 0.9314 0.9314 0.9318 0.8395 0.6919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45800.18780880 -Hartree energ DENC = -77727.47100517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60024108 PAW double counting = 82468.16676288 -82071.57376725 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5274.78569092 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.14688375 eV energy without entropy = -847.15847959 energy(sigma->0) = -847.15074903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.3459318E-04 (-0.3286327E-06) number of electron 559.9999813 magnetization augmentation part 41.6675015 magnetization Broyden mixing: rms(total) = 0.60151E-03 rms(broyden)= 0.60147E-03 rms(prec ) = 0.65220E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8161 7.4202 3.7035 2.8118 2.4450 1.5998 1.2531 1.2531 1.0532 1.0532 0.8619 0.8952 0.8952 0.9770 0.9770 0.9294 0.9294 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45800.18780880 -Hartree energ DENC = -77727.51177788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60001530 PAW double counting = 82467.49268360 -82070.89865676 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5274.74575825 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.14691834 eV energy without entropy = -847.15851418 energy(sigma->0) = -847.15078362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.2179545E-04 (-0.2168968E-06) number of electron 559.9999813 magnetization augmentation part 41.6675511 magnetization Broyden mixing: rms(total) = 0.28060E-03 rms(broyden)= 0.28049E-03 rms(prec ) = 0.31676E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8946 7.7889 4.6405 2.9175 2.5004 2.2037 1.2410 1.2410 0.9790 0.9790 0.9725 0.9725 1.0124 1.0124 1.0215 1.0215 0.8520 0.8520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45800.18780880 -Hartree energ DENC = -77727.55368120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60050719 PAW double counting = 82469.67992493 -82073.08531591 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5274.70495078 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.14694014 eV energy without entropy = -847.15853598 energy(sigma->0) = -847.15080542 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.9608841E-05 (-0.1751564E-06) number of electron 559.9999813 magnetization augmentation part 41.6675511 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45800.18780880 -Hartree energ DENC = -77727.61409530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60118248 PAW double counting = 82470.15255934 -82073.55769400 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5274.64547791 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.14694975 eV energy without entropy = -847.15854559 energy(sigma->0) = -847.15081503 -------------------------------------------------------------------------------------------------------- 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 -90.2986 2 -90.2926 3 -90.2442 4 -89.9434 5 -90.0515 6 -90.2121 7 -90.4121 8 -90.1728 9 -90.2335 10 -90.2204 11 -89.9142 12 -90.4317 13 -90.1990 14 -90.3612 15 -90.4529 16 -90.2738 17 -91.1909 18 -89.9597 19 -90.3925 20 -90.1837 21 -90.4762 22 -90.2376 23 -90.1646 24 -90.6765 25 -89.9371 26 -90.5814 27 -90.1772 28 -91.2086 29 -90.7908 30 -90.7038 31 -90.5802 32 -75.4287 33 -76.3034 34 -76.1433 35 -75.9954 36 -76.4442 37 -76.1127 38 -76.1351 39 -75.9371 40 -76.0523 41 -76.2228 42 -76.0600 43 -75.6931 44 -76.1883 45 -76.3130 46 -76.1882 47 -76.7563 48 -75.4583 49 -75.9589 50 -76.0943 51 -76.2052 52 -76.4083 53 -76.2080 54 -76.1514 55 -76.2206 56 -76.0391 57 -76.3436 58 -76.0389 59 -76.3618 60 -76.1111 61 -76.0640 62 -76.5263 63 -75.4607 64 -76.5126 65 -76.1256 66 -76.9425 67 -76.4997 68 -76.4269 69 -76.1089 70 -76.6014 71 -76.0624 72 -76.3708 73 -76.0475 74 -76.5511 75 -76.2679 76 -76.7810 77 -76.2845 78 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----------------------------------------------------------------------------------- 1.25824 1.24101 9.03691 0.011378 0.080466 0.074897 3.65212 1.18156 7.18930 -0.086120 -0.053376 -0.081254 2.94633 0.85335 14.25656 0.019952 0.008444 0.010730 0.98910 3.84707 3.50002 -0.006833 -0.017877 -0.034867 0.92085 3.69558 10.83033 -0.054595 0.525001 -0.595043 3.43530 3.58730 5.34971 -0.010968 0.011693 -0.085642 3.37200 3.35685 12.56115 -0.004778 -0.068973 -0.093827 1.26609 6.12413 8.94221 -0.113118 -0.245770 0.230809 3.70954 6.05660 7.17783 -0.031408 0.002016 0.034264 3.22213 5.73706 14.48093 0.125666 -0.077689 0.096408 1.11662 8.70475 3.42756 0.001100 -0.009393 -0.043009 0.87078 8.50959 10.85368 0.363079 -0.168583 -0.053061 3.51474 8.46827 5.34655 -0.019911 -0.030788 -0.095161 3.38260 8.16739 12.63364 -0.001570 0.088052 -0.039565 6.09869 1.66134 9.05363 0.033331 -0.040727 -0.230856 8.48284 0.93746 7.21389 0.070655 -0.035440 -0.116180 7.93917 1.17905 14.44846 -0.044741 0.006481 0.028528 5.82459 3.56938 3.47336 0.043779 -0.007707 -0.015886 5.85726 4.11193 10.79327 -0.282040 0.849614 -0.190732 8.26296 3.36034 5.36980 0.008896 0.066707 -0.090356 8.18504 3.43363 12.55283 0.023217 0.004922 0.021804 6.17059 6.58832 9.01652 -0.061144 -0.082244 0.102385 8.54518 5.86533 7.14066 0.071893 0.014338 0.011389 7.96268 6.38077 15.22432 0.011219 0.012428 -0.012289 5.89578 8.44666 3.45139 0.049382 -0.009019 0.000611 5.76001 8.98597 10.84576 0.360442 -0.647367 0.545931 8.36136 8.25931 5.29831 0.010846 0.004246 -0.109566 8.21280 8.33141 12.75374 0.025219 -0.009449 0.012027 9.40483 3.75670 15.25763 -0.015064 0.027344 0.005589 5.29387 2.11018 15.17588 0.025674 -0.011428 -0.020077 5.52057 5.01874 16.27210 -0.493864 0.093319 -0.360581 0.70693 0.14143 2.41478 -0.017024 -0.015129 0.022576 0.80354 0.27316 10.26625 -0.115946 -0.004091 -0.047673 2.94701 2.33916 6.28181 0.005420 0.007592 0.036587 2.90121 1.80938 12.92757 -0.003370 0.020821 -0.015336 1.51405 2.61122 2.51433 0.000557 0.037523 0.011753 1.53129 2.68814 9.71572 -0.030117 -0.172228 -0.067638 4.08418 4.76374 6.26957 0.020904 -0.067924 -0.005142 3.50948 4.24116 13.92994 0.046632 0.016815 0.053045 4.54227 3.00340 4.30632 0.032401 -0.020582 0.012268 4.37915 3.64663 11.25426 -0.512550 -0.675895 1.184869 2.17960 4.23687 4.54798 -0.037787 0.019914 0.021260 1.94954 3.96831 12.01888 0.025016 -0.009256 0.005610 2.61443 0.67776 8.34077 0.028201 -0.005866 -0.014625 1.48272 0.66116 14.94506 -0.017985 0.003823 -0.012696 0.14594 1.40314 7.86828 -0.037687 0.026600 -0.023847 8.74588 2.22956 15.43038 -0.012753 0.011711 0.003220 0.50429 5.06347 2.56386 -0.008814 -0.017640 0.023907 0.70026 5.12930 10.09721 -0.301700 0.185333 -0.502035 3.01379 7.22496 6.27768 -0.012991 0.050159 -0.006741 3.70490 6.70499 13.24771 0.121551 -0.057561 0.092349 1.62502 7.42434 2.49227 0.003212 0.006793 0.024531 1.41301 7.57706 9.64875 -0.034519 0.139203 0.048447 4.11910 9.66193 6.27926 0.020994 -0.023979 0.026125 3.68331 9.21010 13.84619 0.004152 -0.013928 -0.012246 4.65353 7.88023 4.34164 0.015127 0.004210 0.032779 4.29534 8.47306 11.32413 0.110296 -0.065822 0.030413 2.28489 9.10392 4.49575 -0.011898 0.025458 0.035476 1.83322 8.39860 12.16928 0.038206 -0.041901 -0.003816 2.70938 5.61923 8.39061 0.068330 0.020890 -0.070249 0.28934 6.25201 7.65414 -0.015423 0.067123 -0.080115 8.93058 5.20086 15.93013 -0.043661 -0.017920 -0.026424 5.44646 9.61874 2.44216 0.012268 -0.010990 0.014814 5.61774 0.77526 10.33697 0.070179 -0.056275 0.256777 7.97477 1.89250 6.00260 -0.026245 0.023796 0.041762 7.65823 1.95459 13.02993 0.012859 0.023587 -0.011835 6.34807 2.30089 2.53032 -0.009445 0.026272 0.007505 6.42912 3.15709 9.60395 0.088519 -0.052057 0.202499 8.57548 4.32833 6.63677 -0.010743 -0.086759 -0.031167 9.02287 4.15672 13.72235 0.005210 0.009890 -0.001055 9.51132 3.20221 4.34874 0.052269 -0.032360 0.004503 9.23204 3.17467 11.40587 1.075881 -0.338655 -1.729309 6.98899 3.94268 4.55149 -0.044448 0.012950 0.015549 6.89166 4.23727 12.04849 0.016741 0.005588 -0.001725 7.40348 0.94330 8.42361 -0.098427 0.025300 0.086396 6.50656 0.96393 15.23789 -0.013909 0.037347 -0.030140 4.96210 1.80524 7.91040 0.078250 0.018211 0.095754 3.83244 1.48480 15.49726 -0.012786 -0.016417 -0.038340 5.40975 4.75821 2.47045 -0.008014 -0.002478 -0.007223 5.73783 5.63544 10.25661 -0.189641 0.061077 -0.328978 8.05979 6.77225 5.88408 -0.032522 0.040201 0.008935 8.21116 6.98755 13.70168 0.059634 0.028962 -0.026627 6.38818 7.16377 2.51243 0.009040 0.017946 0.014719 6.32809 8.08806 9.62085 -0.013120 0.128283 -0.044609 8.67768 9.19784 6.59030 0.012093 -0.022177 0.022366 8.64494 9.52647 13.90850 0.023572 -0.015629 -0.020128 9.60864 8.12604 4.27782 0.060400 -0.026748 0.023986 9.13650 8.06737 11.37972 -0.712239 0.439770 1.642134 7.09137 8.85605 4.48321 -0.050896 0.036764 0.003548 6.76571 8.82073 12.15911 0.018293 -0.003419 0.003401 7.57319 6.05444 8.42243 -0.024516 -0.005242 0.000045 6.49934 5.66430 15.13732 0.174786 0.029662 -0.019608 5.07830 6.63346 7.82361 0.012471 0.022528 -0.041659 4.06568 5.72998 15.91650 0.286471 -0.124610 0.167358 5.55388 3.38295 16.14188 0.074333 -0.080842 -0.039202 5.25122 2.54773 13.58056 0.004739 -0.043580 -0.030420 8.06073 7.56463 16.35436 -0.052343 -0.048305 -0.052313 1.17903 3.57811 15.80014 0.033790 -0.008656 0.004592 1.70360 6.24906 14.78005 0.010230 0.068489 0.102473 5.96385 5.34205 17.81567 -0.396073 0.242731 -0.109645 3.51154 6.78488 18.74977 -0.679458 0.240594 -1.453393 1.01464 1.08523 2.51103 0.002862 -0.016329 -0.013393 1.95568 2.89529 1.69761 0.007221 -0.015369 -0.005116 0.94436 5.95778 2.56480 0.010574 0.012167 -0.011869 2.05618 7.67303 1.65822 -0.000078 -0.016245 0.001115 5.78160 0.81113 2.52924 0.002075 -0.015329 -0.027595 6.72430 2.56641 1.67514 0.000047 -0.011996 0.003952 5.78424 5.68039 2.53562 0.012800 0.019685 -0.010849 6.77779 7.41649 1.65929 0.003729 -0.018538 0.004774 5.99588 2.17684 13.05563 0.007495 -0.004448 -0.031277 0.79883 0.10833 14.51916 -0.019502 -0.005190 0.002209 7.46603 8.32891 16.26340 0.034068 -0.027901 0.014886 1.46846 2.64485 15.85338 0.014418 -0.009115 0.007524 1.26732 5.93880 15.59252 0.044242 -0.017535 0.078632 6.89823 5.25037 18.05689 0.055566 0.028432 0.023135 4.34686 6.30441 18.74102 0.705272 -0.326900 0.360146 3.33605 6.78183 17.76078 -0.054345 0.146376 1.217932 ----------------------------------------------------------------------------------- total drift: 0.096918 0.035580 -0.010770 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -847.1469497489 eV energy without entropy= -847.1585455868 energy(sigma->0) = -847.15081503 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.923 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 2.050 18 0.629 0.982 0.501 2.112 19 0.622 0.986 0.518 2.127 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 0.961 0.483 2.066 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 4.220 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 4.236 58 1.234 2.992 0.005 4.231 59 1.233 2.992 0.005 4.230 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.240 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 2.973 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 4.230 93 1.231 3.007 0.005 4.242 94 1.237 2.961 0.006 4.203 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 1.244 2.962 0.011 4.216 100 1.238 2.967 0.010 4.216 101 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 0.160 0.006 0.000 0.166 117 0.149 0.005 0.000 0.154 -------------------------------------------------- tot 108.13 239.28 16.11 363.52 total amount of memory used by VASP MPI-rank0 426142. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12076. 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): 1045.104 User time (sec): 861.181 System time (sec): 183.923 Elapsed time (sec): 1046.203 Maximum memory used (kb): 945116. Average memory used (kb): N/A Minor page faults: 301221 Major page faults: 0 Voluntary context switches: 22591