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 10:00:21 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 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65 4 0.102 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.095 0.379 0.462- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.353 0.368 0.228- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.346 0.344 0.536- 39 1.64 43 1.64 35 1.66 41 1.67 8 0.130 0.628 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.381 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.332 0.588 0.619- 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 55 1.63 57 1.63 59 1.63 15 0.626 0.170 0.386- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.871 0.096 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.815 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.598 0.366 0.148- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.601 0.422 0.461- 41 1.62 80 1.62 68 1.63 74 1.63 20 0.848 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.840 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.633 0.676 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.877 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.818 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 1.67 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 0.216 0.647- 95 1.62 78 1.62 96 1.65 76 1.67 31 0.566 0.515 0.693- 94 1.63 92 1.63 100 1.64 95 1.65 32 0.073 0.015 0.103- 102 1.00 11 1.61 33 0.082 0.028 0.438- 12 1.62 1 1.63 34 0.302 0.240 0.268- 2 1.63 6 1.63 35 0.298 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 0.361 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 1.67 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 0.152 0.068 0.638- 111 0.98 3 1.63 46 0.015 0.144 0.336- 16 1.62 1 1.62 47 0.897 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 0.383 0.688 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 0.378 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 0.189 0.861 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- 21 1.64 17 1.64 67 0.651 0.236 0.108- 107 0.97 18 1.67 68 0.660 0.324 0.410- 15 1.63 19 1.63 69 0.880 0.444 0.283- 23 1.62 20 1.62 70 0.926 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 0.844 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 0.888 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 1.67 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 0.669 0.580 0.646- 24 1.63 31 1.63 93 0.521 0.681 0.334- 22 1.62 9 1.62 94 0.418 0.587 0.680- 31 1.63 10 1.66 95 0.571 0.346 0.689- 30 1.62 31 1.65 96 0.539 0.261 0.579- 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 0.177 0.643 0.632- 114 0.97 10 1.63 100 0.609 0.552 0.759- 115 0.97 31 1.64 101 0.364 0.694 0.799- 117 0.96 116 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 0.557- 96 0.98 111 0.081 0.011 0.620- 45 0.98 112 0.767 0.855 0.694- 97 0.97 113 0.151 0.271 0.677- 98 0.98 114 0.131 0.609 0.666- 99 0.97 115 0.706 0.539 0.770- 100 0.97 116 0.451 0.645 0.801- 101 0.97 117 0.344 0.696 0.758- 101 0.96 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 0.302122360 0.087439030 0.608393500 0.101505090 0.394800890 0.149396730 0.094500930 0.379254990 0.462287630 0.352544350 0.368142890 0.228349920 0.346198840 0.344246930 0.536178220 0.129931190 0.628481880 0.381694370 0.380687870 0.621551870 0.306382490 0.332029750 0.588240960 0.618521290 0.114591750 0.893315570 0.146303740 0.089363040 0.873287100 0.463284370 0.360695780 0.869046620 0.228215260 0.347699360 0.837638850 0.539424400 0.625871170 0.170492830 0.386450170 0.870542010 0.096205750 0.307921610 0.814673820 0.121247370 0.616727140 0.597741670 0.366303200 0.148258790 0.601094730 0.421982620 0.460705990 0.847977380 0.344851180 0.229207620 0.840193080 0.352690180 0.535869920 0.633249870 0.676118660 0.384866170 0.876939460 0.601922530 0.304795670 0.817888700 0.654763980 0.649575470 0.605048260 0.866828810 0.147321180 0.591114920 0.922174830 0.462946460 0.858074970 0.847602800 0.226156010 0.843168280 0.855401960 0.544358530 0.965406310 0.385622130 0.651264690 0.543304800 0.215893490 0.647435560 0.565704220 0.514554600 0.693411450 0.072547710 0.014514230 0.103073870 0.082462280 0.028032950 0.438210170 0.302433900 0.240054190 0.268136210 0.297727390 0.185588360 0.551664740 0.155377600 0.267973470 0.107323060 0.157147340 0.275867080 0.414711210 0.419133920 0.488873600 0.267613630 0.361094020 0.434887910 0.594754230 0.466145670 0.308220310 0.183813540 0.449404890 0.374230920 0.480382830 0.223678930 0.434804240 0.194128540 0.200239640 0.407139210 0.513051040 0.268303470 0.069554680 0.356021960 0.151730610 0.068251150 0.637673500 0.014977020 0.143995640 0.335854020 0.897049950 0.229295800 0.658653710 0.051752090 0.519632810 0.109437080 0.071863500 0.526388760 0.430994670 0.309286780 0.741453380 0.267959750 0.383138660 0.688446050 0.566425560 0.166765770 0.761914780 0.106381600 0.145008760 0.777587070 0.411852740 0.422718310 0.991544910 0.268027310 0.377882350 0.945170190 0.590970050 0.477563390 0.808700190 0.185321140 0.440804600 0.869538620 0.483365540 0.234484590 0.934279950 0.191899200 0.188754860 0.860638550 0.519363290 0.278047300 0.576667420 0.358149440 0.029693650 0.641605210 0.326713360 0.916984140 0.533833250 0.679915840 0.558936860 0.987112910 0.104242560 0.576514180 0.079560130 0.441229100 0.818402230 0.194216080 0.256218100 0.786129750 0.200927440 0.556154080 0.651463830 0.236125840 0.108005680 0.659781030 0.323992910 0.409940360 0.880049050 0.444190060 0.283287380 0.926176260 0.427020260 0.585741450 0.976088160 0.328623690 0.185624160 0.947427580 0.325797120 0.486854530 0.717237120 0.404613360 0.194278260 0.707439990 0.435008610 0.514228880 0.759774050 0.096805540 0.359557990 0.667717090 0.098550450 0.650198130 0.509230030 0.185260820 0.337651730 0.393286510 0.152020910 0.661324790 0.555169270 0.488305960 0.105449850 0.588838090 0.578330570 0.437799000 0.827126940 0.694994720 0.251159150 0.844175010 0.717422840 0.584728030 0.655579720 0.735173520 0.107241830 0.649412750 0.830028500 0.410661540 0.890537430 0.943917800 0.281303810 0.887521480 0.978055530 0.593600530 0.986075910 0.833925820 0.182596780 0.937623570 0.827905250 0.485738310 0.727744020 0.908842650 0.191363940 0.694534550 0.905256900 0.518996240 0.777189760 0.621330640 0.359507640 0.668643680 0.580120090 0.645648640 0.521155360 0.680751250 0.333947090 0.418308530 0.587011870 0.679770520 0.571353980 0.346134610 0.688668660 0.538893690 0.260614200 0.579338470 0.826976870 0.775728820 0.697982340 0.121353670 0.366901130 0.674279750 0.177251850 0.642936390 0.632164410 0.609494460 0.551662390 0.759277000 0.363506440 0.693703530 0.798717010 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 0.615787370 0.223430630 0.556982630 0.081383460 0.011281450 0.619714430 0.766756940 0.854762800 0.694384900 0.150856300 0.271105910 0.676627530 0.131002370 0.609207120 0.666233490 0.705547670 0.539138970 0.769534880 0.450723590 0.645188060 0.801021730 0.343798080 0.695541340 0.758374470 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 0.30212236 0.08743903 0.60839350 0.10150509 0.39480089 0.14939673 0.09450093 0.37925499 0.46228763 0.35254435 0.36814289 0.22834992 0.34619884 0.34424693 0.53617822 0.12993119 0.62848188 0.38169437 0.38068787 0.62155187 0.30638249 0.33202975 0.58824096 0.61852129 0.11459175 0.89331557 0.14630374 0.08936304 0.87328710 0.46328437 0.36069578 0.86904662 0.22821526 0.34769936 0.83763885 0.53942440 0.62587117 0.17049283 0.38645017 0.87054201 0.09620575 0.30792161 0.81467382 0.12124737 0.61672714 0.59774167 0.36630320 0.14825879 0.60109473 0.42198262 0.46070599 0.84797738 0.34485118 0.22920762 0.84019308 0.35269018 0.53586992 0.63324987 0.67611866 0.38486617 0.87693946 0.60192253 0.30479567 0.81788870 0.65476398 0.64957547 0.60504826 0.86682881 0.14732118 0.59111492 0.92217483 0.46294646 0.85807497 0.84760280 0.22615601 0.84316828 0.85540196 0.54435853 0.96540631 0.38562213 0.65126469 0.54330480 0.21589349 0.64743556 0.56570422 0.51455460 0.69341145 0.07254771 0.01451423 0.10307387 0.08246228 0.02803295 0.43821017 0.30243390 0.24005419 0.26813621 0.29772739 0.18558836 0.55166474 0.15537760 0.26797347 0.10732306 0.15714734 0.27586708 0.41471121 0.41913392 0.48887360 0.26761363 0.36109402 0.43488791 0.59475423 0.46614567 0.30822031 0.18381354 0.44940489 0.37423092 0.48038283 0.22367893 0.43480424 0.19412854 0.20023964 0.40713921 0.51305104 0.26830347 0.06955468 0.35602196 0.15173061 0.06825115 0.63767350 0.01497702 0.14399564 0.33585402 0.89704995 0.22929580 0.65865371 0.05175209 0.51963281 0.10943708 0.07186350 0.52638876 0.43099467 0.30928678 0.74145338 0.26795975 0.38313866 0.68844605 0.56642556 0.16676577 0.76191478 0.10638160 0.14500876 0.77758707 0.41185274 0.42271831 0.99154491 0.26802731 0.37788235 0.94517019 0.59097005 0.47756339 0.80870019 0.18532114 0.44080460 0.86953862 0.48336554 0.23448459 0.93427995 0.19189920 0.18875486 0.86063855 0.51936329 0.27804730 0.57666742 0.35814944 0.02969365 0.64160521 0.32671336 0.91698414 0.53383325 0.67991584 0.55893686 0.98711291 0.10424256 0.57651418 0.07956013 0.44122910 0.81840223 0.19421608 0.25621810 0.78612975 0.20092744 0.55615408 0.65146383 0.23612584 0.10800568 0.65978103 0.32399291 0.40994036 0.88004905 0.44419006 0.28328738 0.92617626 0.42702026 0.58574145 0.97608816 0.32862369 0.18562416 0.94742758 0.32579712 0.48685453 0.71723712 0.40461336 0.19427826 0.70743999 0.43500861 0.51422888 0.75977405 0.09680554 0.35955799 0.66771709 0.09855045 0.65019813 0.50923003 0.18526082 0.33765173 0.39328651 0.15202091 0.66132479 0.55516927 0.48830596 0.10544985 0.58883809 0.57833057 0.43779900 0.82712694 0.69499472 0.25115915 0.84417501 0.71742284 0.58472803 0.65557972 0.73517352 0.10724183 0.64941275 0.83002850 0.41066154 0.89053743 0.94391780 0.28130381 0.88752148 0.97805553 0.59360053 0.98607591 0.83392582 0.18259678 0.93762357 0.82790525 0.48573831 0.72774402 0.90884265 0.19136394 0.69453455 0.90525690 0.51899624 0.77718976 0.62133064 0.35950764 0.66864368 0.58012009 0.64564864 0.52115536 0.68075125 0.33394709 0.41830853 0.58701187 0.67977052 0.57135398 0.34613461 0.68866866 0.53889369 0.26061420 0.57933847 0.82697687 0.77572882 0.69798234 0.12135367 0.36690113 0.67427975 0.17725185 0.64293639 0.63216441 0.60949446 0.55166239 0.75927700 0.36350644 0.69370353 0.79871701 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 0.61578737 0.22343063 0.55698263 0.08138346 0.01128145 0.61971443 0.76675694 0.85476280 0.69438490 0.15085630 0.27110591 0.67662753 0.13100237 0.60920712 0.66623349 0.70554767 0.53913897 0.76953488 0.45072359 0.64518806 0.80102173 0.34379808 0.69554134 0.75837447 position of ions in cartesian coordinates (Angst): 1.25824390 1.24101145 9.03690520 3.65212271 1.18155697 7.18929855 2.94397695 0.85203389 14.25324823 0.98909808 3.84706621 3.50001878 0.92084730 3.69558198 10.83032666 3.43530496 3.58730213 5.34970885 3.37347228 3.35445224 12.56141176 1.26609109 6.12412855 8.94221356 3.70954443 6.05660032 7.17783093 3.23540413 5.73200815 14.49051886 1.11661868 8.70475278 3.42755720 0.87078206 8.50958895 10.85367797 3.51473510 8.46826836 5.34655408 3.38809383 8.16222100 12.63746223 6.09868896 1.66133669 9.05363092 8.48283992 0.93745961 7.21388894 7.93844240 1.18147317 14.44848608 5.82458611 3.56937560 3.47335949 5.85725940 4.11193368 10.79327251 8.26296294 3.36034025 5.36980277 8.18711023 3.43672597 12.55418901 6.17058937 6.58831658 9.01652147 8.54517872 5.86532575 7.14065542 7.96976922 6.38022975 15.21804625 5.89578386 8.44665731 3.45139346 5.76001294 8.98596664 10.84576152 8.36135709 8.25931292 5.29831063 8.21610153 8.33531043 12.75305745 9.40722801 3.75762543 15.25762075 5.29413583 2.10373525 15.16791312 5.51240295 5.01398468 16.24502156 0.70692810 0.14143130 2.41478164 0.80353884 0.27316204 10.26624764 2.94701270 2.33916484 6.28180932 2.90115096 1.80843237 12.92422500 1.51404906 2.61121924 2.51433031 1.53129397 2.68813710 9.71572152 4.08417504 4.76374080 6.26956649 3.51861568 4.23768696 13.93371178 4.54227258 3.00339733 4.30632479 4.37914506 3.64662584 11.25425522 2.17959907 4.23687165 4.54798131 1.95119913 3.96729475 12.01959559 2.61443487 0.67776306 8.34076855 1.47851162 0.66506105 14.93921070 0.14594088 1.40313959 7.86828051 8.74114177 2.23433165 15.43072835 0.50428893 5.06346838 2.56385689 0.70026094 5.12930052 10.09720521 3.01378936 7.22495900 6.27767528 3.73342571 6.70843861 13.27003676 1.62501903 7.42434143 2.49227408 1.41301176 7.57705724 9.64875420 4.11910248 9.66193090 6.27925805 3.68220654 9.21004079 13.84505722 4.65353049 7.88023344 4.34164437 4.29534108 8.47306257 11.32413319 2.28489288 9.10392280 4.49575305 1.83928776 8.38633744 12.16747696 2.70938187 5.61923187 8.39061047 0.28934443 6.25200648 7.65413605 8.93538690 5.20184201 15.92885073 5.44645962 9.61874407 2.44216134 5.61773865 0.77525937 10.33697416 7.97477322 1.89250363 6.00259566 7.66029985 1.95790127 13.02939982 6.34807203 2.30088575 2.53032251 6.42911749 3.15709059 9.60395157 8.57547956 4.32833009 6.63676609 9.02495785 4.16102206 13.72256325 9.51131538 3.20221439 4.34874342 9.23203752 3.17467139 11.40587214 6.98898801 3.94268206 4.55148891 6.89352164 4.23886310 12.04718965 7.40348147 0.94330416 8.42360953 6.50644899 0.96030712 15.23263373 4.96210037 1.80524071 7.91039668 3.83230961 1.48134039 15.49330556 5.40974702 4.75820953 2.47044534 5.73782678 5.63543814 10.25661488 8.05978958 6.77225095 5.88407620 8.22591143 6.99079773 13.69882117 6.38817858 7.16376603 2.51242728 6.32808565 8.08806331 9.62084715 8.67768169 9.19783710 6.59029564 8.64829331 9.53048606 13.90668326 9.60863921 8.12604005 4.27781893 9.13650411 8.06737369 11.37972169 7.09137061 8.85605361 4.48321315 6.76776691 8.82111292 12.15887783 7.57318572 6.05444458 8.42242995 6.51547798 5.65287580 15.12604973 5.07830460 6.63345802 7.82360556 4.07613218 5.72003151 15.92544622 5.56745601 3.37284640 16.13390899 5.25115256 2.53950816 13.57255629 8.05832725 7.55894986 16.35210691 1.18250899 3.57520202 15.79681021 1.72719875 6.26497792 14.81014550 5.93910906 5.37557486 17.78809859 3.54212307 6.75966918 18.71208652 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 6.00042919 2.17717956 13.04881082 0.79302648 0.10993006 14.51847136 7.47152499 8.32908225 16.26782723 1.46999206 2.64174274 15.85181325 1.27652901 5.93630912 15.60830501 6.87508227 5.25354265 18.02841692 4.39199489 6.28691892 18.76608076 3.35007851 6.77757739 17.76695440 -------------------------------------------------------------------------------------------------------- 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 426147. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12081. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1349 Maximum index for augmentation-charges 1351 (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) : 0.4231756E+04 (-0.2386400E+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 = 45877.66939549 -Hartree energ DENC = -75982.49538073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.82615058 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00798623 eigenvalues EBANDS = -1936.29583625 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4231.75625925 eV energy without entropy = 4231.76424548 energy(sigma->0) = 4231.75892133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.4662486E+04 (-0.4559468E+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 = 45877.66939549 -Hartree energ DENC = -75982.49538073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.82615058 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01905182 eigenvalues EBANDS = -6598.80866757 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.72953402 eV energy without entropy = -430.74858584 energy(sigma->0) = -430.73588463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5127945E+03 (-0.5105855E+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 = 45877.66939549 -Hartree energ DENC = -75982.49538073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.82615058 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01363291 eigenvalues EBANDS = -7111.59778659 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.52407194 eV energy without entropy = -943.53770486 energy(sigma->0) = -943.52861625 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1220948E+02 (-0.1216398E+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 = 45877.66939549 -Hartree energ DENC = -75982.49538073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.82615058 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01343203 eigenvalues EBANDS = -7123.80706130 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.73354753 eV energy without entropy = -955.74697956 energy(sigma->0) = -955.73802487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.4015361E+00 (-0.4009957E+00) number of electron 559.9999887 magnetization augmentation part 51.8910876 magnetization Broyden mixing: rms(total) = 0.81253E+01 rms(broyden)= 0.81197E+01 rms(prec ) = 0.84370E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45877.66939549 -Hartree energ DENC = -75982.49538073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.82615058 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01337139 eigenvalues EBANDS = -7124.20853676 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -956.13508363 eV energy without entropy = -956.14845502 energy(sigma->0) = -956.13954076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1081017E+03 (-0.4711315E+02) number of electron 559.9999911 magnetization augmentation part 42.2463245 magnetization Broyden mixing: rms(total) = 0.37635E+01 rms(broyden)= 0.37612E+01 rms(prec ) = 0.37962E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1345 1.1345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45877.66939549 -Hartree energ DENC = -77287.83028869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.81817639 PAW double counting = 45914.78902250 -45518.16223936 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -5771.04623817 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -848.03340505 eV energy without entropy = -848.04500087 energy(sigma->0) = -848.03727032 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4672570E+00 (-0.1439640E+01) number of electron 559.9999912 magnetization augmentation part 41.5670642 magnetization Broyden mixing: rms(total) = 0.14625E+01 rms(broyden)= 0.14623E+01 rms(prec ) = 0.14905E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2791 1.2791 1.2791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45877.66939549 -Hartree energ DENC = -77495.87676933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.97861168 PAW double counting = 65574.10587151 -65177.14945246 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5574.02257177 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.56614805 eV energy without entropy = -847.57774389 energy(sigma->0) = -847.57001333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.3359947E+00 (-0.9579378E-01) number of electron 559.9999911 magnetization augmentation part 41.7806228 magnetization Broyden mixing: rms(total) = 0.59253E+00 rms(broyden)= 0.59252E+00 rms(prec ) = 0.60980E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5577 1.0865 1.0865 2.5001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45877.66939549 -Hartree energ DENC = -77592.82996414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.96057343 PAW double counting = 75634.23562628 -75237.33320037 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5480.66135081 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23015330 eV energy without entropy = -847.24174914 energy(sigma->0) = -847.23401858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4498436E-01 (-0.4093859E-01) number of electron 559.9999911 magnetization augmentation part 41.7059453 magnetization Broyden mixing: rms(total) = 0.85605E-01 rms(broyden)= 0.85561E-01 rms(prec ) = 0.96131E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5032 2.5217 1.0380 1.0380 1.4149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45877.66939549 -Hartree energ DENC = -77716.72186932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.87156163 PAW double counting = 83468.47663344 -83072.14911355 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5362.06054347 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.18516894 eV energy without entropy = -847.19676478 energy(sigma->0) = -847.18903422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.6579627E-02 (-0.7133658E-02) number of electron 559.9999912 magnetization augmentation part 41.6624897 magnetization Broyden mixing: rms(total) = 0.58880E-01 rms(broyden)= 0.58851E-01 rms(prec ) = 0.67078E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3857 2.5549 1.6679 1.0271 1.0271 0.6515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45877.66939549 -Hartree energ DENC = -77740.03933720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.43173826 PAW double counting = 83030.02497234 -82633.66163113 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5339.34565316 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.19174857 eV energy without entropy = -847.20334441 energy(sigma->0) = -847.19561385 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.1444684E-03 (-0.6499847E-03) number of electron 559.9999911 magnetization augmentation part 41.6762005 magnetization Broyden mixing: rms(total) = 0.33393E-01 rms(broyden)= 0.33390E-01 rms(prec ) = 0.42219E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4760 2.5043 2.2497 1.0325 1.0325 1.0184 1.0184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45877.66939549 -Hartree energ DENC = -77750.56347957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.53199259 PAW double counting = 82819.94680333 -82423.50248684 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5329.00259593 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.19160410 eV energy without entropy = -847.20319994 energy(sigma->0) = -847.19546938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.1472509E-02 (-0.7079341E-03) number of electron 559.9999911 magnetization augmentation part 41.6766981 magnetization Broyden mixing: rms(total) = 0.11765E-01 rms(broyden)= 0.11753E-01 rms(prec ) = 0.20795E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5023 2.9468 2.5207 1.1466 1.1466 0.9024 0.9265 0.9265 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45877.66939549 -Hartree energ DENC = -77767.47672502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.67211188 PAW double counting = 82499.33446958 -82102.82417575 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5312.29691961 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.19307661 eV energy without entropy = -847.20467245 energy(sigma->0) = -847.19694189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.3371049E-02 (-0.4297939E-03) number of electron 559.9999911 magnetization augmentation part 41.6819621 magnetization Broyden mixing: rms(total) = 0.13469E-01 rms(broyden)= 0.13463E-01 rms(prec ) = 0.17613E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5021 3.1237 2.5408 1.1461 1.1461 1.1434 1.1434 0.8865 0.8865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45877.66939549 -Hartree energ DENC = -77779.84800996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74063581 PAW double counting = 82402.06928276 -82005.51074915 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5300.04576943 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.19644766 eV energy without entropy = -847.20804350 energy(sigma->0) = -847.20031294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.3947296E-02 (-0.2820175E-03) number of electron 559.9999912 magnetization augmentation part 41.6813010 magnetization Broyden mixing: rms(total) = 0.94325E-02 rms(broyden)= 0.94243E-02 rms(prec ) = 0.12321E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5951 3.4918 2.4504 2.1942 1.1273 1.1273 0.9072 1.0277 1.0151 1.0151 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45877.66939549 -Hartree energ DENC = -77787.06103104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76720688 PAW double counting = 82449.55717860 -82052.99782130 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5292.86409041 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20039495 eV energy without entropy = -847.21199080 energy(sigma->0) = -847.20426023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.4806983E-02 (-0.1179902E-03) number of electron 559.9999912 magnetization augmentation part 41.6793767 magnetization Broyden mixing: rms(total) = 0.34911E-02 rms(broyden)= 0.34850E-02 rms(prec ) = 0.53689E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7093 4.8030 2.7692 2.4891 1.0813 1.0813 1.0815 1.0815 0.9129 0.9129 0.8800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45877.66939549 -Hartree energ DENC = -77795.52951173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80069188 PAW double counting = 82547.34582508 -82150.79380119 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5284.42656830 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20520194 eV energy without entropy = -847.21679778 energy(sigma->0) = -847.20906722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.2300612E-02 (-0.4292284E-04) number of electron 559.9999912 magnetization augmentation part 41.6779991 magnetization Broyden mixing: rms(total) = 0.36758E-02 rms(broyden)= 0.36744E-02 rms(prec ) = 0.43456E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7117 5.3331 2.8223 2.4723 1.0176 1.0176 1.0209 1.0209 1.1784 1.1213 0.9648 0.8592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45877.66939549 -Hartree energ DENC = -77799.77714060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80649130 PAW double counting = 82565.48436472 -82168.93678407 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5280.18259622 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20750255 eV energy without entropy = -847.21909839 energy(sigma->0) = -847.21136783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1066992E-02 (-0.1880333E-04) number of electron 559.9999912 magnetization augmentation part 41.6780900 magnetization Broyden mixing: rms(total) = 0.24369E-02 rms(broyden)= 0.24353E-02 rms(prec ) = 0.29106E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7257 5.6472 2.8205 2.4604 1.3313 1.3313 1.2725 1.0546 1.0546 0.8717 0.8717 0.9961 0.9961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45877.66939549 -Hartree energ DENC = -77800.89734301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80173438 PAW double counting = 82549.70826551 -82153.16145176 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5279.05793699 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20856954 eV energy without entropy = -847.22016538 energy(sigma->0) = -847.21243482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2391 total energy-change (2. order) :-0.7211471E-03 (-0.2826742E-05) number of electron 559.9999912 magnetization augmentation part 41.6783730 magnetization Broyden mixing: rms(total) = 0.13372E-02 rms(broyden)= 0.13369E-02 rms(prec ) = 0.17078E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8687 6.8847 3.2197 2.5273 2.4783 0.9678 0.9678 1.1811 1.1811 0.8692 1.0366 1.0366 0.9718 0.9718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45877.66939549 -Hartree energ DENC = -77801.56601791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79815315 PAW double counting = 82539.18803334 -82142.64182838 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5278.38579321 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20929069 eV energy without entropy = -847.22088653 energy(sigma->0) = -847.21315597 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2661 total energy-change (2. order) :-0.5497028E-03 (-0.3810558E-05) number of electron 559.9999912 magnetization augmentation part 41.6787209 magnetization Broyden mixing: rms(total) = 0.73437E-03 rms(broyden)= 0.73374E-03 rms(prec ) = 0.88290E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8577 7.0712 3.4010 2.6157 2.4765 1.2403 1.2403 0.9908 0.9908 1.0287 1.0287 0.8746 0.8746 1.0872 1.0872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45877.66939549 -Hartree energ DENC = -77802.26575471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79543060 PAW double counting = 82532.21335064 -82135.66794553 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5277.68308371 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20984039 eV energy without entropy = -847.22143623 energy(sigma->0) = -847.21370567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.9717079E-04 (-0.3174305E-05) number of electron 559.9999912 magnetization augmentation part 41.6784587 magnetization Broyden mixing: rms(total) = 0.65627E-03 rms(broyden)= 0.65510E-03 rms(prec ) = 0.73280E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8206 7.3459 3.5459 2.8076 2.4770 1.2638 1.2638 0.9863 0.9863 1.1242 1.1242 0.9095 0.9095 0.9623 0.8013 0.8013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45877.66939549 -Hartree energ DENC = -77802.40883734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79837242 PAW double counting = 82533.62473515 -82137.07924399 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5277.54312613 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20993756 eV energy without entropy = -847.22153340 energy(sigma->0) = -847.21380284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.3524091E-04 (-0.3350500E-06) number of electron 559.9999912 magnetization augmentation part 41.6785939 magnetization Broyden mixing: rms(total) = 0.58348E-03 rms(broyden)= 0.58343E-03 rms(prec ) = 0.63090E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8290 7.4205 3.7717 2.8218 2.4546 1.6701 1.2556 1.2556 1.0573 1.0573 0.8578 0.8903 0.8903 0.9597 0.9597 0.9706 0.9706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45877.66939549 -Hartree energ DENC = -77802.46378053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79816954 PAW double counting = 82532.93790757 -82136.39136163 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5277.48907007 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20997280 eV energy without entropy = -847.22156865 energy(sigma->0) = -847.21383808 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.1981082E-04 (-0.2036420E-06) number of electron 559.9999912 magnetization augmentation part 41.6786216 magnetization Broyden mixing: rms(total) = 0.27420E-03 rms(broyden)= 0.27409E-03 rms(prec ) = 0.30800E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9068 7.8614 4.6885 2.9371 2.4969 2.2296 1.2423 1.2423 0.9935 0.9935 1.0065 1.0065 1.0312 1.0312 0.8653 0.8653 0.9624 0.9624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45877.66939549 -Hartree energ DENC = -77802.50879040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79875285 PAW double counting = 82535.16316579 -82138.61604878 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5277.44523440 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20999261 eV energy without entropy = -847.22158846 energy(sigma->0) = -847.21385789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.7706956E-05 (-0.1612333E-06) number of electron 559.9999912 magnetization augmentation part 41.6786216 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45877.66939549 -Hartree energ DENC = -77802.56626794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79933445 PAW double counting = 82535.71357200 -82139.16618757 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5277.38861358 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21000032 eV energy without entropy = -847.22159616 energy(sigma->0) = -847.21386560 -------------------------------------------------------------------------------------------------------- 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 -90.3114 2 -90.3000 3 -90.2506 4 -89.9483 5 -90.0674 6 -90.2180 7 -90.4360 8 -90.1797 9 -90.2399 10 -90.2401 11 -89.9191 12 -90.4502 13 -90.2049 14 -90.3813 15 -90.4599 16 -90.2814 17 -91.1943 18 -89.9647 19 -90.3995 20 -90.1897 21 -90.4783 22 -90.2437 23 -90.1708 24 -90.6516 25 -89.9421 26 -90.5890 27 -90.1830 28 -91.2035 29 -90.7875 30 -90.6950 31 -90.4938 32 -75.4330 33 -76.3234 34 -76.1500 35 -76.0090 36 -76.4485 37 -76.1244 38 -76.1413 39 -75.9882 40 -76.0577 41 -76.2337 42 -76.0654 43 -75.7094 44 -76.1974 45 -76.3193 46 -76.1982 47 -76.7610 48 -75.4626 49 -75.9705 50 -76.1004 51 -76.2154 52 -76.4127 53 -76.2094 54 -76.1580 55 -76.2245 56 -76.0445 57 -76.3499 58 -76.0444 59 -76.3664 60 -76.1182 61 -76.0705 62 -76.5024 63 -75.4652 64 -76.5201 65 -76.1323 66 -76.9472 67 -76.5040 68 -76.4329 69 -76.1152 70 -76.6057 71 -76.0678 72 -76.3774 73 -76.0530 74 -76.5518 75 -76.2753 76 -76.7880 77 -76.2916 78 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----------------------------------------------------------------------------------- 1.25824 1.24101 9.03691 0.017547 0.086307 0.064780 3.65212 1.18156 7.18930 -0.084416 -0.053166 -0.084040 2.94398 0.85203 14.25325 0.004171 0.008465 0.011097 0.98910 3.84707 3.50002 -0.006822 -0.017745 -0.036938 0.92085 3.69558 10.83033 -0.032089 0.528193 -0.567661 3.43530 3.58730 5.34971 -0.010783 0.012326 -0.087548 3.37347 3.35445 12.56141 0.015355 -0.038179 -0.092771 1.26609 6.12413 8.94221 -0.111274 -0.233772 0.228134 3.70954 6.05660 7.17783 -0.030718 0.002588 0.033119 3.23540 5.73201 14.49052 -0.010116 0.060570 0.088630 1.11662 8.70475 3.42756 0.001058 -0.009253 -0.044882 0.87078 8.50959 10.85368 0.428080 -0.217341 -0.012533 3.51474 8.46827 5.34655 -0.020019 -0.031258 -0.096774 3.38809 8.16222 12.63746 0.023727 0.025072 -0.044172 6.09869 1.66134 9.05363 0.033893 -0.039118 -0.230757 8.48284 0.93746 7.21389 0.067173 -0.036515 -0.119048 7.93844 1.18147 14.44849 0.003067 -0.005504 -0.010383 5.82459 3.56938 3.47336 0.043958 -0.007784 -0.017689 5.85726 4.11193 10.79327 -0.260832 0.854875 -0.186433 8.26296 3.36034 5.36980 0.008895 0.067597 -0.092252 8.18711 3.43673 12.55419 0.006432 0.019657 -0.002237 6.17059 6.58832 9.01652 -0.061128 -0.082482 0.103460 8.54518 5.86533 7.14066 0.071428 0.014532 0.010654 7.96977 6.38023 15.21805 0.012835 0.013783 0.039053 5.89578 8.44666 3.45139 0.049450 -0.008976 -0.001055 5.76001 8.98597 10.84576 0.381914 -0.651236 0.560990 8.36136 8.25931 5.29831 0.010782 0.003835 -0.111511 8.21610 8.33531 12.75306 0.013221 -0.026263 0.035145 9.40723 3.75763 15.25762 -0.029722 0.046850 0.012122 5.29414 2.10374 15.16791 0.028957 -0.014451 0.014890 5.51240 5.01398 16.24502 0.136017 -0.090681 0.033301 0.70693 0.14143 2.41478 -0.016898 -0.015356 0.023317 0.80354 0.27316 10.26625 -0.108807 -0.017205 -0.019333 2.94701 2.33916 6.28181 0.005200 0.006823 0.037834 2.90115 1.80843 12.92422 -0.019340 -0.001037 -0.000106 1.51405 2.61122 2.51433 0.000546 0.037733 0.012533 1.53129 2.68814 9.71572 -0.030056 -0.171436 -0.064666 4.08418 4.76374 6.26957 0.020796 -0.067820 -0.004555 3.51862 4.23769 13.93371 -0.002815 0.005268 0.002510 4.54227 3.00340 4.30632 0.031948 -0.020595 0.013174 4.37915 3.64663 11.25426 -0.504440 -0.668292 1.179658 2.17960 4.23687 4.54798 -0.037261 0.019831 0.022226 1.95120 3.96729 12.01960 0.012118 0.008041 0.007782 2.61443 0.67776 8.34077 0.025001 -0.005647 -0.011631 1.47851 0.66506 14.93921 -0.003985 -0.000499 -0.008718 0.14594 1.40314 7.86828 -0.034840 0.025700 -0.018961 8.74114 2.23433 15.43073 0.003687 -0.007290 0.009273 0.50429 5.06347 2.56386 -0.008687 -0.017791 0.024674 0.70026 5.12930 10.09721 -0.297224 0.178516 -0.492478 3.01379 7.22496 6.27768 -0.012980 0.049959 -0.006133 3.73343 6.70844 13.27004 0.025426 -0.009752 -0.006235 1.62502 7.42434 2.49227 0.003296 0.006966 0.025161 1.41301 7.57706 9.64875 -0.042215 0.136090 0.030532 4.11910 9.66193 6.27926 0.020769 -0.023176 0.027226 3.68221 9.21004 13.84506 0.001988 0.016236 0.009967 4.65353 7.88023 4.34164 0.014773 0.004309 0.033568 4.29534 8.47306 11.32413 0.119946 -0.090648 0.057173 2.28489 9.10392 4.49575 -0.011412 0.025559 0.036391 1.83929 8.38634 12.16748 -0.021302 -0.045542 -0.026491 2.70938 5.61923 8.39061 0.067886 0.019635 -0.069097 0.28934 6.25201 7.65414 -0.015755 0.065340 -0.079876 8.93539 5.20184 15.92885 0.018440 -0.020975 -0.010053 5.44646 9.61874 2.44216 0.012277 -0.011196 0.015457 5.61774 0.77526 10.33697 0.068758 -0.057467 0.257549 7.97477 1.89250 6.00260 -0.025649 0.023123 0.043012 7.66030 1.95790 13.02940 0.004817 0.002952 0.009501 6.34807 2.30089 2.53032 -0.009571 0.026508 0.008208 6.42912 3.15709 9.60395 0.086357 -0.054139 0.201362 8.57548 4.32833 6.63677 -0.010612 -0.086899 -0.030705 9.02496 4.16102 13.72256 0.021076 -0.007916 -0.015917 9.51132 3.20221 4.34874 0.051796 -0.032540 0.005494 9.23204 3.17467 11.40587 1.097950 -0.330820 -1.730687 6.98899 3.94268 4.55149 -0.043992 0.012870 0.016373 6.89352 4.23886 12.04719 0.005483 0.002813 0.002024 7.40348 0.94330 8.42361 -0.097471 0.025167 0.086436 6.50645 0.96031 15.23263 -0.009754 -0.015884 -0.022652 4.96210 1.80524 7.91040 0.077674 0.017885 0.095930 3.83231 1.48134 15.49331 -0.013947 0.007373 -0.041936 5.40975 4.75821 2.47045 -0.008052 -0.002590 -0.006783 5.73783 5.63544 10.25661 -0.194999 0.063014 -0.331433 8.05979 6.77225 5.88408 -0.032349 0.040171 0.009425 8.22591 6.99080 13.69882 0.030457 0.018542 -0.015732 6.38818 7.16377 2.51243 0.008888 0.018129 0.015295 6.32809 8.08806 9.62085 -0.012477 0.128678 -0.045721 8.67768 9.19784 6.59030 0.012552 -0.021001 0.023616 8.64829 9.53049 13.90668 0.015924 0.001893 -0.011421 9.60864 8.12604 4.27782 0.059983 -0.026713 0.024880 9.13650 8.06737 11.37972 -0.654365 0.468563 1.596133 7.09137 8.85605 4.48321 -0.050396 0.036839 0.004423 6.76777 8.82111 12.15888 -0.001622 0.004297 -0.004412 7.57319 6.05444 8.42243 -0.024245 -0.005257 -0.000008 6.51548 5.65288 15.12605 -0.019051 -0.026635 -0.084838 5.07830 6.63346 7.82361 0.012169 0.022543 -0.041882 4.07613 5.72003 15.92545 -0.178974 0.036872 -0.165225 5.56746 3.37285 16.13391 0.035947 0.074263 -0.034311 5.25115 2.53951 13.57256 -0.028541 -0.034348 -0.029186 8.05833 7.55895 16.35211 -0.013274 -0.028835 -0.032522 1.18251 3.57520 15.79681 0.020007 0.011203 -0.003523 1.72720 6.26498 14.81015 -0.007909 0.013928 0.033336 5.93911 5.37557 17.78810 -0.017593 0.081903 -0.051953 3.54212 6.75967 18.71209 -0.127204 0.134618 0.627071 1.01464 1.08523 2.51103 0.002886 -0.016200 -0.013653 1.95568 2.89529 1.69761 0.007154 -0.015354 -0.005520 0.94436 5.95778 2.56480 0.010555 0.012203 -0.012103 2.05618 7.67303 1.65822 -0.000170 -0.016199 0.000864 5.78160 0.81113 2.52924 0.002146 -0.015177 -0.027839 6.72430 2.56641 1.67514 0.000168 -0.011993 0.003541 5.78424 5.68039 2.53562 0.012892 0.019791 -0.010983 6.77779 7.41649 1.65929 0.003908 -0.018502 0.004457 6.00043 2.17718 13.04881 0.019801 -0.015333 -0.039512 0.79303 0.10993 14.51847 -0.011763 -0.003819 -0.000539 7.47152 8.32908 16.26783 0.010692 -0.025459 -0.001093 1.46999 2.64174 15.85181 0.015578 -0.022997 0.005815 1.27653 5.93631 15.60831 0.077411 -0.010367 0.050434 6.87508 5.25354 18.02842 -0.140454 0.044157 0.017844 4.39199 6.28692 18.76608 0.075697 -0.010319 -0.070584 3.35008 6.77758 17.76695 -0.030417 -0.030211 -0.407166 ----------------------------------------------------------------------------------- total drift: 0.093589 0.030545 -0.006861 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -847.2100003189 eV energy without entropy= -847.2215961628 energy(sigma->0) = -847.21386560 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.984 0.501 2.116 4 0.627 0.982 0.503 2.113 5 0.624 0.996 0.529 2.150 6 0.619 0.975 0.509 2.103 7 0.604 0.923 0.470 1.997 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.623 0.967 0.490 2.080 11 0.627 0.983 0.505 2.115 12 0.619 0.979 0.514 2.113 13 0.619 0.975 0.508 2.102 14 0.621 0.980 0.512 2.114 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.953 0.477 2.051 18 0.629 0.982 0.501 2.112 19 0.622 0.986 0.518 2.126 20 0.617 0.981 0.519 2.118 21 0.636 1.031 0.557 2.225 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 0.966 0.502 2.083 27 0.617 0.981 0.518 2.116 28 0.601 0.900 0.440 1.942 29 0.624 0.959 0.477 2.061 30 0.627 0.975 0.492 2.095 31 0.625 0.970 0.491 2.086 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 4.228 35 1.237 2.977 0.006 4.220 36 1.238 2.973 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.233 2.996 0.005 4.234 39 1.236 3.001 0.006 4.243 40 1.235 2.990 0.006 4.230 41 1.234 2.977 0.005 4.216 42 1.234 2.991 0.005 4.230 43 1.238 3.005 0.006 4.249 44 1.235 2.991 0.006 4.232 45 1.239 2.971 0.010 4.220 46 1.230 3.004 0.005 4.240 47 1.236 2.962 0.006 4.204 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 2.988 0.006 4.228 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 2.988 0.007 4.236 56 1.235 2.991 0.006 4.231 57 1.233 2.997 0.005 4.235 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 1.240 2.950 0.006 4.197 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 1.237 2.997 0.006 4.240 75 1.232 3.005 0.005 4.242 76 1.241 2.955 0.007 4.202 77 1.231 3.005 0.005 4.241 78 1.244 2.968 0.008 4.220 79 1.239 2.972 0.009 4.220 80 1.234 3.001 0.005 4.241 81 1.235 2.994 0.006 4.235 82 1.230 2.974 0.005 4.208 83 1.238 2.973 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.233 2.950 0.005 4.188 87 1.229 3.009 0.004 4.242 88 1.238 2.960 0.006 4.205 89 1.233 2.995 0.005 4.233 90 1.229 2.980 0.004 4.213 91 1.231 3.008 0.005 4.244 92 1.240 2.986 0.006 4.232 93 1.231 3.007 0.005 4.242 94 1.239 2.970 0.006 4.215 95 1.233 2.989 0.005 4.226 96 1.244 2.987 0.010 4.240 97 1.243 2.955 0.011 4.209 98 1.245 2.960 0.011 4.215 99 1.243 2.962 0.010 4.215 100 1.240 2.962 0.010 4.212 101 1.248 2.944 0.016 4.207 102 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 0.151 0.006 0.000 0.157 116 0.155 0.006 0.000 0.162 117 0.159 0.006 0.000 0.166 -------------------------------------------------- tot 108.13 239.32 16.12 363.58 total amount of memory used by VASP MPI-rank0 426147. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12081. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1050.542 User time (sec): 868.830 System time (sec): 181.712 Elapsed time (sec): 1052.821 Maximum memory used (kb): 944396. Average memory used (kb): N/A Minor page faults: 308574 Major page faults: 0 Voluntary context switches: 22820