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 2025.06.30 22:52:46 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 0.303 0.088 0.609- 55 1.63 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- 43 1.64 39 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 0.329 0.589 0.618- 39 1.62 99 1.64 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 0.839 0.539- 57 1.62 55 1.63 51 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 0.352 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 1.63 70 1.63 62 1.66 47 1.67 30 0.544 0.217 0.648- 95 1.62 78 1.62 96 1.66 76 1.67 31 0.562 0.516 0.694- 94 1.62 92 1.64 95 1.65 100 1.67 32 0.073 0.015 0.103- 102 1.00 11 1.61 33 0.082 0.028 0.438- 12 1.62 1 1.63 34 0.302 0.240 0.268- 2 1.63 6 1.63 35 0.297 0.186 0.552- 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 0.436 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 0.898 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 1.63 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- 14 1.63 3 1.63 56 0.478 0.809 0.185- 13 1.63 25 1.63 57 0.441 0.870 0.483- 14 1.62 26 1.62 58 0.234 0.934 0.192- 13 1.62 11 1.63 59 0.188 0.862 0.519- 14 1.63 12 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 0.533 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 0.426 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 0.153 0.661- 30 1.62 3 1.65 79 0.555 0.488 0.105- 108 1.00 18 1.61 80 0.589 0.578 0.438- 19 1.62 22 1.62 81 0.827 0.695 0.251- 23 1.62 27 1.63 82 0.842 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 0.977 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 0.582 0.647- 24 1.63 31 1.64 93 0.521 0.681 0.334- 22 1.62 9 1.62 94 0.417 0.589 0.679- 31 1.62 10 1.67 95 0.571 0.347 0.689- 30 1.62 31 1.65 96 0.539 0.261 0.580- 110 0.98 30 1.66 97 0.827 0.776 0.698- 112 0.97 24 1.64 98 0.121 0.367 0.675- 113 0.98 29 1.63 99 0.172 0.641 0.630- 114 0.98 10 1.64 100 0.613 0.548 0.761- 115 0.98 31 1.67 101 0.362 0.695 0.800- 116 0.92 117 1.02 102 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 0.272 0.677- 98 0.98 114 0.131 0.609 0.666- 99 0.98 115 0.709 0.540 0.772- 100 0.98 116 0.445 0.649 0.802- 101 0.92 117 0.335 0.699 0.758- 101 1.02 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 0.302651840 0.087783200 0.608680810 0.101505090 0.394800890 0.149396730 0.094500930 0.379254990 0.462287630 0.352544350 0.368142890 0.228349920 0.345882040 0.344112600 0.535926050 0.129931190 0.628481880 0.381694370 0.380687870 0.621551870 0.306382490 0.329243030 0.589033840 0.617821250 0.114591750 0.893315570 0.146303740 0.089363040 0.873287100 0.463284370 0.360695780 0.869046620 0.228215260 0.346925730 0.838897930 0.539104490 0.625871170 0.170492830 0.386450170 0.870542010 0.096205750 0.307921610 0.814610590 0.120950820 0.616806890 0.597741670 0.366303200 0.148258790 0.601094730 0.421982620 0.460705990 0.847977380 0.344851180 0.229207620 0.840015180 0.352274050 0.535865340 0.633249870 0.676118660 0.384866170 0.876939460 0.601922530 0.304795670 0.817034350 0.654840660 0.649969860 0.605048260 0.866828810 0.147321180 0.591114920 0.922174830 0.462946460 0.858074970 0.847602800 0.226156010 0.842817730 0.854782000 0.544445460 0.964847000 0.385513550 0.651305780 0.543556380 0.216682250 0.647838940 0.562228380 0.515927550 0.693866340 0.072547710 0.014514230 0.103073870 0.082462280 0.028032950 0.438210170 0.302433900 0.240054190 0.268136210 0.297415430 0.185867920 0.551874260 0.155377600 0.267973470 0.107323060 0.157147340 0.275867080 0.414711210 0.419133920 0.488873600 0.267613630 0.360086490 0.435674540 0.594571500 0.466145670 0.308220310 0.183813540 0.449404890 0.374230920 0.480382830 0.223678930 0.434804240 0.194128540 0.200159750 0.407338570 0.512971050 0.268303470 0.069554680 0.356021960 0.152446200 0.067613800 0.637954380 0.014977020 0.143995640 0.335854020 0.897734640 0.228597120 0.658651480 0.051752090 0.519632810 0.109437080 0.071863500 0.526388760 0.430994670 0.309286780 0.741453380 0.267959750 0.379743190 0.687529080 0.565032430 0.166765770 0.761914780 0.106381600 0.145008760 0.777587070 0.411852740 0.422718310 0.991544910 0.268027310 0.378085640 0.945124520 0.591011970 0.477563390 0.808700190 0.185321140 0.440804600 0.869538620 0.483365540 0.234484590 0.934279950 0.191899200 0.188122820 0.861929760 0.519394570 0.278047300 0.576667420 0.358149440 0.029693650 0.641605210 0.326713360 0.915956930 0.533386030 0.679804890 0.558936860 0.987112910 0.104242560 0.576514180 0.079560130 0.441229100 0.818402230 0.194216080 0.256218100 0.785958830 0.200569430 0.556191030 0.651463830 0.236125840 0.108005680 0.659781030 0.323992910 0.409940360 0.880049050 0.444190060 0.283287380 0.926014450 0.426389560 0.585702990 0.976088160 0.328623690 0.185624160 0.947427580 0.325797120 0.486854530 0.717237120 0.404613360 0.194278260 0.707201150 0.434725390 0.514303720 0.759774050 0.096805540 0.359557990 0.667764800 0.099410610 0.650441220 0.509230030 0.185260820 0.337651730 0.393288610 0.152788960 0.661453640 0.555169270 0.488305960 0.105449850 0.588838090 0.578330570 0.437799000 0.827126940 0.694994720 0.251159150 0.842411370 0.716965090 0.584805720 0.655579720 0.735173520 0.107241830 0.649412750 0.830028500 0.410661540 0.890537430 0.943917800 0.281303810 0.887138890 0.977441760 0.593701340 0.986075910 0.833925820 0.182596780 0.937623570 0.827905250 0.485738310 0.727744020 0.908842650 0.191363940 0.694345550 0.905149530 0.518986720 0.777189760 0.621330640 0.359507640 0.667261690 0.581955210 0.646543070 0.521155360 0.680751250 0.333947090 0.417347580 0.588770170 0.679094520 0.570686840 0.346803300 0.689320460 0.538860030 0.261434710 0.579677820 0.826937770 0.776180090 0.698033350 0.120981370 0.367298010 0.674516470 0.172363800 0.641390340 0.630263500 0.612794750 0.547581180 0.760506960 0.362311690 0.695356750 0.799541170 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 0.615147850 0.223147440 0.557299690 0.082137260 0.010928770 0.619771460 0.765993090 0.854525800 0.694073160 0.150697400 0.271549220 0.676756730 0.130537180 0.609134040 0.665712880 0.708877270 0.539553270 0.772224960 0.444589030 0.648732060 0.802178400 0.335113990 0.699346460 0.757699170 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 0.30265184 0.08778320 0.60868081 0.10150509 0.39480089 0.14939673 0.09450093 0.37925499 0.46228763 0.35254435 0.36814289 0.22834992 0.34588204 0.34411260 0.53592605 0.12993119 0.62848188 0.38169437 0.38068787 0.62155187 0.30638249 0.32924303 0.58903384 0.61782125 0.11459175 0.89331557 0.14630374 0.08936304 0.87328710 0.46328437 0.36069578 0.86904662 0.22821526 0.34692573 0.83889793 0.53910449 0.62587117 0.17049283 0.38645017 0.87054201 0.09620575 0.30792161 0.81461059 0.12095082 0.61680689 0.59774167 0.36630320 0.14825879 0.60109473 0.42198262 0.46070599 0.84797738 0.34485118 0.22920762 0.84001518 0.35227405 0.53586534 0.63324987 0.67611866 0.38486617 0.87693946 0.60192253 0.30479567 0.81703435 0.65484066 0.64996986 0.60504826 0.86682881 0.14732118 0.59111492 0.92217483 0.46294646 0.85807497 0.84760280 0.22615601 0.84281773 0.85478200 0.54444546 0.96484700 0.38551355 0.65130578 0.54355638 0.21668225 0.64783894 0.56222838 0.51592755 0.69386634 0.07254771 0.01451423 0.10307387 0.08246228 0.02803295 0.43821017 0.30243390 0.24005419 0.26813621 0.29741543 0.18586792 0.55187426 0.15537760 0.26797347 0.10732306 0.15714734 0.27586708 0.41471121 0.41913392 0.48887360 0.26761363 0.36008649 0.43567454 0.59457150 0.46614567 0.30822031 0.18381354 0.44940489 0.37423092 0.48038283 0.22367893 0.43480424 0.19412854 0.20015975 0.40733857 0.51297105 0.26830347 0.06955468 0.35602196 0.15244620 0.06761380 0.63795438 0.01497702 0.14399564 0.33585402 0.89773464 0.22859712 0.65865148 0.05175209 0.51963281 0.10943708 0.07186350 0.52638876 0.43099467 0.30928678 0.74145338 0.26795975 0.37974319 0.68752908 0.56503243 0.16676577 0.76191478 0.10638160 0.14500876 0.77758707 0.41185274 0.42271831 0.99154491 0.26802731 0.37808564 0.94512452 0.59101197 0.47756339 0.80870019 0.18532114 0.44080460 0.86953862 0.48336554 0.23448459 0.93427995 0.19189920 0.18812282 0.86192976 0.51939457 0.27804730 0.57666742 0.35814944 0.02969365 0.64160521 0.32671336 0.91595693 0.53338603 0.67980489 0.55893686 0.98711291 0.10424256 0.57651418 0.07956013 0.44122910 0.81840223 0.19421608 0.25621810 0.78595883 0.20056943 0.55619103 0.65146383 0.23612584 0.10800568 0.65978103 0.32399291 0.40994036 0.88004905 0.44419006 0.28328738 0.92601445 0.42638956 0.58570299 0.97608816 0.32862369 0.18562416 0.94742758 0.32579712 0.48685453 0.71723712 0.40461336 0.19427826 0.70720115 0.43472539 0.51430372 0.75977405 0.09680554 0.35955799 0.66776480 0.09941061 0.65044122 0.50923003 0.18526082 0.33765173 0.39328861 0.15278896 0.66145364 0.55516927 0.48830596 0.10544985 0.58883809 0.57833057 0.43779900 0.82712694 0.69499472 0.25115915 0.84241137 0.71696509 0.58480572 0.65557972 0.73517352 0.10724183 0.64941275 0.83002850 0.41066154 0.89053743 0.94391780 0.28130381 0.88713889 0.97744176 0.59370134 0.98607591 0.83392582 0.18259678 0.93762357 0.82790525 0.48573831 0.72774402 0.90884265 0.19136394 0.69434555 0.90514953 0.51898672 0.77718976 0.62133064 0.35950764 0.66726169 0.58195521 0.64654307 0.52115536 0.68075125 0.33394709 0.41734758 0.58877017 0.67909452 0.57068684 0.34680330 0.68932046 0.53886003 0.26143471 0.57967782 0.82693777 0.77618009 0.69803335 0.12098137 0.36729801 0.67451647 0.17236380 0.64139034 0.63026350 0.61279475 0.54758118 0.76050696 0.36231169 0.69535675 0.79954117 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 0.61514785 0.22314744 0.55729969 0.08213726 0.01092877 0.61977146 0.76599309 0.85452580 0.69407316 0.15069740 0.27154922 0.67675673 0.13053718 0.60913404 0.66571288 0.70887727 0.53955327 0.77222496 0.44458903 0.64873206 0.80217840 0.33511399 0.69934646 0.75769917 position of ions in cartesian coordinates (Angst): 1.25824390 1.24101145 9.03690520 3.65212271 1.18155697 7.18929855 2.94913638 0.85538759 14.25997924 0.98909808 3.84706621 3.50001878 0.92084730 3.69558198 10.83032666 3.43530496 3.58730213 5.34970885 3.37038528 3.35314329 12.55550400 1.26609109 6.12412855 8.94221356 3.70954443 6.05660032 7.17783093 3.20824944 5.73973423 14.47411854 1.11661868 8.70475278 3.42755720 0.87078206 8.50958895 10.85367797 3.51473510 8.46826836 5.34655408 3.38055533 8.17448988 12.62996748 6.09868896 1.66133669 9.05363092 8.48283992 0.93745961 7.21388894 7.93782626 1.17858349 14.45035444 5.82458611 3.56937560 3.47335949 5.85725940 4.11193368 10.79327251 8.26296294 3.36034025 5.36980277 8.18537672 3.43267107 12.55408171 6.17058937 6.58831658 9.01652147 8.54517872 5.86532575 7.14065542 7.96144416 6.38097694 15.22728589 5.89578386 8.44665731 3.45139346 5.76001294 8.98596664 10.84576152 8.36135709 8.25931292 5.29831063 8.21268566 8.32926934 12.75509401 9.40177792 3.75656740 15.25858340 5.29658730 2.11142118 15.17736338 5.47853325 5.02736314 16.25567858 0.70692810 0.14143130 2.41478164 0.80353884 0.27316204 10.26624764 2.94701270 2.33916484 6.28180932 2.89811112 1.81115649 12.92913356 1.51404906 2.61121924 2.51433031 1.53129397 2.68813710 9.71572152 4.08417504 4.76374080 6.26956649 3.50879799 4.24535213 13.92943084 4.54227258 3.00339733 4.30632479 4.37914506 3.64662584 11.25425522 2.17959907 4.23687165 4.54798131 1.95042066 3.96923737 12.01772161 2.61443487 0.67776306 8.34076855 1.48548456 0.65885050 14.94579107 0.14594088 1.40313959 7.86828051 8.74781361 2.22752349 15.43067610 0.50428893 5.06346838 2.56385689 0.70026094 5.12930052 10.09720521 3.01378936 7.22495900 6.27767528 3.70033916 6.69950336 13.23739896 1.62501903 7.42434143 2.49227408 1.41301176 7.57705724 9.64875420 4.11910248 9.66193090 6.27925805 3.68418746 9.20959576 13.84603931 4.65353049 7.88023344 4.34164437 4.29534108 8.47306257 11.32413319 2.28489288 9.10392280 4.49575305 1.83312896 8.39891940 12.16820978 2.70938187 5.61923187 8.39061047 0.28934443 6.25200648 7.65413605 8.92537743 5.19748416 15.92625143 5.44645962 9.61874407 2.44216134 5.61773865 0.77525937 10.33697416 7.97477322 1.89250363 6.00259566 7.65863435 1.95441271 13.03026547 6.34807203 2.30088575 2.53032251 6.42911749 3.15709059 9.60395157 8.57547956 4.32833009 6.63676609 9.02338113 4.15487632 13.72166222 9.51131538 3.20221439 4.34874342 9.23203752 3.17467139 11.40587214 6.98898801 3.94268206 4.55148891 6.89119431 4.23610331 12.04894297 7.40348147 0.94330416 8.42360953 6.50691390 0.96868880 15.23832876 4.96210037 1.80524071 7.91039668 3.83233007 1.48882452 15.49632421 5.40974702 4.75820953 2.47044534 5.73782678 5.63543814 10.25661488 8.05978958 6.77225095 5.88407620 8.20872596 6.98633727 13.70064127 6.38817858 7.16376603 2.51242728 6.32808565 8.08806331 9.62084715 8.67768169 9.19783710 6.59029564 8.64456523 9.52450529 13.90904501 9.60863921 8.12604005 4.27781893 9.13650411 8.06737369 11.37972169 7.09137061 8.85605361 4.48321315 6.76592523 8.82006667 12.15865480 7.57318572 6.05444458 8.42242995 6.50201143 5.67075779 15.14700415 5.07830460 6.63345802 7.82360556 4.06676837 5.73716494 15.90960910 5.56095519 3.37936233 16.14917915 5.25082457 2.54750347 13.58050647 8.05794625 7.56334717 16.35330195 1.17888118 3.57906934 15.80235601 1.67956802 6.24991272 14.76561159 5.97126814 5.33580624 17.81691370 3.53048105 6.77577869 18.73139468 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 5.99419750 2.17442006 13.05623880 0.80037175 0.10649343 14.51980744 7.46408179 8.32677284 16.26052389 1.46844369 2.64606250 15.85484011 1.27199605 5.93559701 15.59610832 6.90752696 5.25757972 18.09143925 4.33221778 6.32145279 18.79317886 3.26545796 6.81465570 17.75113369 -------------------------------------------------------------------------------------------------------- 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 426138. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12072. 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 1359 (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) : 0.4229550E+04 (-0.2386227E+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 = 45818.15021093 -Hartree energ DENC = -75924.89672194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.66446330 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.01689369 eigenvalues EBANDS = -1936.41139773 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4229.54957726 eV energy without entropy = 4229.56647095 energy(sigma->0) = 4229.55520849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.4660397E+04 (-0.4557111E+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 = 45818.15021093 -Hartree energ DENC = -75924.89672194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.66446330 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01325748 eigenvalues EBANDS = -6596.83822723 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.84710107 eV energy without entropy = -430.86035855 energy(sigma->0) = -430.85152023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5125554E+03 (-0.5103545E+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 = 45818.15021093 -Hartree energ DENC = -75924.89672194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.66446330 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01508477 eigenvalues EBANDS = -7109.39544286 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.40248941 eV energy without entropy = -943.41757418 energy(sigma->0) = -943.40751767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.1220685E+02 (-0.1216161E+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 = 45818.15021093 -Hartree energ DENC = -75924.89672194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.66446330 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01477552 eigenvalues EBANDS = -7121.60198169 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.60933748 eV energy without entropy = -955.62411301 energy(sigma->0) = -955.61426266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.4020714E+00 (-0.4015269E+00) number of electron 559.9999748 magnetization augmentation part 51.8973888 magnetization Broyden mixing: rms(total) = 0.81240E+01 rms(broyden)= 0.81184E+01 rms(prec ) = 0.84360E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45818.15021093 -Hartree energ DENC = -75924.89672194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.66446330 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01467922 eigenvalues EBANDS = -7122.00395675 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -956.01140885 eV energy without entropy = -956.02608807 energy(sigma->0) = -956.01630192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1081934E+03 (-0.4716843E+02) number of electron 559.9999792 magnetization augmentation part 42.2461265 magnetization Broyden mixing: rms(total) = 0.37618E+01 rms(broyden)= 0.37595E+01 rms(prec ) = 0.37945E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1338 1.1338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45818.15021093 -Hartree energ DENC = -77231.28587530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.68123042 PAW double counting = 45898.23676189 -45501.61710040 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5767.71204757 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.81805323 eV energy without entropy = -847.82964906 energy(sigma->0) = -847.82191850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4666823E+00 (-0.1439030E+01) number of electron 559.9999793 magnetization augmentation part 41.5693240 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= 1.2787 1.2787 1.2787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45818.15021093 -Hartree energ DENC = -77439.05978641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.80583084 PAW double counting = 65518.36545220 -65121.41304957 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5570.92879575 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.35137094 eV energy without entropy = -847.36296677 energy(sigma->0) = -847.35523621 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.3326933E+00 (-0.9592452E-01) number of electron 559.9999792 magnetization augmentation part 41.7818626 magnetization Broyden mixing: rms(total) = 0.59315E+00 rms(broyden)= 0.59313E+00 rms(prec ) = 0.61037E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5574 1.0860 1.0860 2.5002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45818.15021093 -Hartree energ DENC = -77536.37129956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.78811596 PAW double counting = 75559.95016626 -75163.05541101 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5477.20922701 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.01867761 eV energy without entropy = -847.03027344 energy(sigma->0) = -847.02254288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4214764E-01 (-0.4103365E-01) number of electron 559.9999792 magnetization augmentation part 41.7073330 magnetization Broyden mixing: rms(total) = 0.85618E-01 rms(broyden)= 0.85574E-01 rms(prec ) = 0.95964E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5013 2.5218 1.0370 1.0370 1.4093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45818.15021093 -Hartree energ DENC = -77660.62819899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.69677554 PAW double counting = 83391.53655520 -82995.21565701 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5358.24498246 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.97652996 eV energy without entropy = -846.98812580 energy(sigma->0) = -846.98039524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.6739063E-02 (-0.6893087E-02) number of electron 559.9999792 magnetization augmentation part 41.6645425 magnetization Broyden mixing: rms(total) = 0.58529E-01 rms(broyden)= 0.58500E-01 rms(prec ) = 0.66630E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3882 2.5567 1.6663 1.0249 1.0249 0.6680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45818.15021093 -Hartree energ DENC = -77683.94262017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.25311300 PAW double counting = 82956.35125038 -82559.99551863 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5335.52847137 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.98326903 eV energy without entropy = -846.99486486 energy(sigma->0) = -846.98713431 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.1195155E-04 (-0.6459277E-03) number of electron 559.9999792 magnetization augmentation part 41.6781766 magnetization Broyden mixing: rms(total) = 0.32831E-01 rms(broyden)= 0.32828E-01 rms(prec ) = 0.41557E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4795 2.4984 2.2754 1.0320 1.0320 1.0194 1.0194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45818.15021093 -Hartree energ DENC = -77694.78254832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.35823141 PAW double counting = 82743.50390286 -82347.06645471 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5324.87536607 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.98325708 eV energy without entropy = -846.99485291 energy(sigma->0) = -846.98712235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.1529028E-02 (-0.6918163E-03) number of electron 559.9999792 magnetization augmentation part 41.6785578 magnetization Broyden mixing: rms(total) = 0.11548E-01 rms(broyden)= 0.11536E-01 rms(prec ) = 0.20451E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5034 2.9468 2.5192 1.1472 1.1472 0.9055 0.9291 0.9291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45818.15021093 -Hartree energ DENC = -77711.86687557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.49950105 PAW double counting = 82418.43470880 -82021.93156959 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5307.99952855 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.98478610 eV energy without entropy = -846.99638194 energy(sigma->0) = -846.98865138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.3147669E-02 (-0.4102702E-03) number of electron 559.9999792 magnetization augmentation part 41.6838559 magnetization Broyden mixing: rms(total) = 0.13208E-01 rms(broyden)= 0.13202E-01 rms(prec ) = 0.17347E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5006 3.1155 2.5409 1.1485 1.1485 1.1418 1.1418 0.8840 0.8840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45818.15021093 -Hartree energ DENC = -77724.13527273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.56826928 PAW double counting = 82327.39935487 -81930.84996377 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5295.84929918 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.98793377 eV energy without entropy = -846.99952961 energy(sigma->0) = -846.99179905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.3705621E-02 (-0.2610114E-03) number of electron 559.9999792 magnetization augmentation part 41.6827456 magnetization Broyden mixing: rms(total) = 0.92367E-02 rms(broyden)= 0.92286E-02 rms(prec ) = 0.12149E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6020 3.5069 2.3850 2.3195 1.1207 1.1207 0.9138 1.0262 1.0126 1.0126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45818.15021093 -Hartree energ DENC = -77731.39726647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.59663654 PAW double counting = 82373.32117469 -81976.77176885 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5288.61939306 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.99163939 eV energy without entropy = -847.00323523 energy(sigma->0) = -846.99550467 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.4799293E-02 (-0.1157868E-03) number of electron 559.9999792 magnetization augmentation part 41.6813293 magnetization Broyden mixing: rms(total) = 0.35603E-02 rms(broyden)= 0.35543E-02 rms(prec ) = 0.53229E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7098 4.7919 2.7778 2.4835 1.0743 1.0743 1.0886 1.0886 0.8848 0.9173 0.9173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45818.15021093 -Hartree energ DENC = -77740.22943346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.62936805 PAW double counting = 82474.15273596 -82077.60909633 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5279.81899066 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.99643869 eV energy without entropy = -847.00803452 energy(sigma->0) = -847.00030397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.2132846E-02 (-0.4264764E-04) number of electron 559.9999792 magnetization augmentation part 41.6798004 magnetization Broyden mixing: rms(total) = 0.35840E-02 rms(broyden)= 0.35825E-02 rms(prec ) = 0.42504E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7004 5.2838 2.8142 2.4724 0.9992 0.9992 1.1334 1.1334 1.0190 1.0190 0.8557 0.9749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45818.15021093 -Hartree energ DENC = -77744.31899513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.63610742 PAW double counting = 82486.26485001 -82089.72585946 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5275.73365213 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.99857153 eV energy without entropy = -847.01016737 energy(sigma->0) = -847.00243681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.9966967E-03 (-0.1557771E-04) number of electron 559.9999792 magnetization augmentation part 41.6798902 magnetization Broyden mixing: rms(total) = 0.23100E-02 rms(broyden)= 0.23086E-02 rms(prec ) = 0.27974E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7326 5.6551 2.8171 2.4559 1.3599 1.3599 1.2857 1.0486 1.0486 0.8907 0.8907 0.9896 0.9896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45818.15021093 -Hartree energ DENC = -77745.40822794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.63222234 PAW double counting = 82471.92367216 -82075.38548750 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5274.64072506 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.99956823 eV energy without entropy = -847.01116407 energy(sigma->0) = -847.00343351 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2355 total energy-change (2. order) :-0.7471973E-03 (-0.2731008E-05) number of electron 559.9999792 magnetization augmentation part 41.6801361 magnetization Broyden mixing: rms(total) = 0.12612E-02 rms(broyden)= 0.12609E-02 rms(prec ) = 0.16286E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8696 6.9130 3.2249 2.5433 2.4478 0.9626 0.9626 1.1754 1.1754 0.8685 1.0308 1.0308 0.9847 0.9847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45818.15021093 -Hartree energ DENC = -77746.12960945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.62865230 PAW double counting = 82460.71194391 -82064.17456031 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5273.91571963 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.00031543 eV energy without entropy = -847.01191126 energy(sigma->0) = -847.00418071 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2607 total energy-change (2. order) :-0.5151630E-03 (-0.3366918E-05) number of electron 559.9999792 magnetization augmentation part 41.6804877 magnetization Broyden mixing: rms(total) = 0.74317E-03 rms(broyden)= 0.74263E-03 rms(prec ) = 0.88854E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8658 7.0989 3.3975 2.6292 2.4749 1.2677 1.2677 0.9898 0.9898 1.0307 1.0307 0.8809 0.8809 1.0910 1.0910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45818.15021093 -Hartree energ DENC = -77746.79361022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.62573634 PAW double counting = 82454.35366777 -82057.81710043 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5273.24850180 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.00083059 eV energy without entropy = -847.01242643 energy(sigma->0) = -847.00469587 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2724 total energy-change (2. order) :-0.1025033E-03 (-0.3276141E-05) number of electron 559.9999792 magnetization augmentation part 41.6802895 magnetization Broyden mixing: rms(total) = 0.67533E-03 rms(broyden)= 0.67413E-03 rms(prec ) = 0.74547E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8284 7.3973 3.5565 2.8058 2.4740 1.2594 1.2594 0.9883 0.9883 1.1293 1.1293 0.9374 0.8577 0.8577 0.8927 0.8927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45818.15021093 -Hartree energ DENC = -77746.92805098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.62851901 PAW double counting = 82455.24361570 -82058.70679840 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5273.11719619 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.00093309 eV energy without entropy = -847.01252893 energy(sigma->0) = -847.00479837 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.2982321E-04 (-0.3753605E-06) number of electron 559.9999792 magnetization augmentation part 41.6804202 magnetization Broyden mixing: rms(total) = 0.59076E-03 rms(broyden)= 0.59070E-03 rms(prec ) = 0.63481E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8213 7.4004 3.7297 2.8259 2.4630 1.4688 1.3223 1.3223 1.0515 1.0515 0.8523 0.9015 0.9015 0.9730 0.9730 0.9516 0.9516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45818.15021093 -Hartree energ DENC = -77746.97677588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.62821667 PAW double counting = 82454.64379164 -82058.10603659 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5273.06913650 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.00096292 eV energy without entropy = -847.01255875 energy(sigma->0) = -847.00482819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.1761347E-04 (-0.1931487E-06) number of electron 559.9999792 magnetization augmentation part 41.6804227 magnetization Broyden mixing: rms(total) = 0.29520E-03 rms(broyden)= 0.29509E-03 rms(prec ) = 0.32758E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9061 7.9068 4.6299 2.9322 2.4825 2.1830 1.2768 1.2768 1.0009 1.0009 1.0251 1.0251 0.8760 0.8760 1.0018 1.0018 0.9543 0.9543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45818.15021093 -Hartree energ DENC = -77747.00828683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.62889648 PAW double counting = 82456.51861396 -82059.98035481 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5273.03882709 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.00098053 eV energy without entropy = -847.01257637 energy(sigma->0) = -847.00484581 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.8310111E-05 (-0.1524239E-06) number of electron 559.9999792 magnetization augmentation part 41.6804227 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45818.15021093 -Hartree energ DENC = -77747.06344822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.62946367 PAW double counting = 82457.35818100 -82060.81961233 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5272.98455072 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.00098884 eV energy without entropy = -847.01258468 energy(sigma->0) = -847.00485412 -------------------------------------------------------------------------------------------------------- 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 -90.3032 2 -90.2970 3 -90.2616 4 -89.9475 5 -90.0555 6 -90.2160 7 -90.4337 8 -90.1754 9 -90.2368 10 -90.3146 11 -89.9185 12 -90.4340 13 -90.2030 14 -90.3742 15 -90.4556 16 -90.2769 17 -91.1805 18 -89.9636 19 -90.3941 20 -90.1871 21 -90.4547 22 -90.2390 23 -90.1670 24 -90.5944 25 -89.9412 26 -90.5845 27 -90.1806 28 -91.1815 29 -90.7647 30 -90.6774 31 -90.5467 32 -75.4329 33 -76.3065 34 -76.1474 35 -76.0206 36 -76.4483 37 -76.1195 38 -76.1387 39 -75.9437 40 -76.0562 41 -76.2421 42 -76.0640 43 -75.7130 44 -76.1937 45 -76.3166 46 -76.1917 47 -76.7352 48 -75.4626 49 -75.9600 50 -76.0980 51 -76.1970 52 -76.4131 53 -76.2112 54 -76.1555 55 -76.2511 56 -76.0431 57 -76.3651 58 -76.0430 59 -76.3880 60 -76.1144 61 -76.0666 62 -76.4737 63 -75.4648 64 -76.5168 65 -76.1289 66 -76.9235 67 -76.5033 68 -76.4274 69 -76.1118 70 -76.5738 71 -76.0661 72 -76.3597 73 -76.0512 74 -76.5333 75 -76.2702 76 -76.7907 77 -76.2884 78 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----------------------------------------------------------------------------------- 1.25824 1.24101 9.03691 0.005764 0.077380 0.073046 3.65212 1.18156 7.18930 -0.084667 -0.052898 -0.083063 2.94914 0.85539 14.25998 -0.030673 -0.039120 -0.080501 0.98910 3.84707 3.50002 -0.007174 -0.018047 -0.034314 0.92085 3.69558 10.83033 -0.099623 0.526817 -0.608323 3.43530 3.58730 5.34971 -0.010652 0.012305 -0.085654 3.37039 3.35314 12.55550 0.053848 0.096252 0.134389 1.26609 6.12413 8.94221 -0.115525 -0.246870 0.232686 3.70954 6.05660 7.17783 -0.030373 0.002378 0.034837 3.20825 5.73973 14.47412 0.061505 -0.009131 -0.079068 1.11662 8.70475 3.42756 0.000581 -0.008874 -0.042170 0.87078 8.50959 10.85368 0.305171 -0.168470 -0.081399 3.51474 8.46827 5.34655 -0.019889 -0.031175 -0.094929 3.38056 8.17449 12.62997 0.074427 -0.202160 0.076953 6.09869 1.66134 9.05363 0.038520 -0.037725 -0.230642 8.48284 0.93746 7.21389 0.069375 -0.035553 -0.114996 7.93783 1.17858 14.45035 0.049991 0.000152 -0.051364 5.82459 3.56938 3.47336 0.044285 -0.008015 -0.015651 5.85726 4.11193 10.79327 -0.245685 0.854790 -0.175538 8.26296 3.36034 5.36980 0.008855 0.067070 -0.089397 8.18538 3.43267 12.55408 -0.000828 0.020611 -0.018913 6.17059 6.58832 9.01652 -0.058770 -0.082867 0.105474 8.54518 5.86533 7.14066 0.070961 0.014674 0.013693 7.96144 6.38098 15.22729 -0.040220 -0.043682 -0.057284 5.89578 8.44666 3.45139 0.049696 -0.008568 0.001265 5.76001 8.98597 10.84576 0.400656 -0.648033 0.551410 8.36136 8.25931 5.29831 0.010726 0.003976 -0.108475 8.21269 8.32927 12.75509 0.007169 0.006397 -0.008749 9.40178 3.75657 15.25858 0.028147 0.004887 0.009365 5.29659 2.11142 15.17736 -0.025950 0.101024 0.006205 5.47853 5.02736 16.25568 1.411322 -0.322169 0.665427 0.70693 0.14143 2.41478 -0.016816 -0.015148 0.022297 0.80354 0.27316 10.26625 -0.109558 -0.000584 -0.050129 2.94701 2.33916 6.28181 0.005286 0.007331 0.036902 2.89811 1.81116 12.92913 -0.001247 -0.056514 0.002246 1.51405 2.61122 2.51433 0.000660 0.037522 0.011566 1.53129 2.68814 9.71572 -0.023604 -0.172523 -0.065457 4.08418 4.76374 6.26957 0.020691 -0.068237 -0.005598 3.50880 4.24535 13.92943 0.024826 -0.111196 -0.034537 4.54227 3.00340 4.30632 0.032240 -0.020474 0.012131 4.37915 3.64663 11.25426 -0.506722 -0.685963 1.146497 2.17960 4.23687 4.54798 -0.037826 0.020019 0.020941 1.95042 3.96924 12.01772 0.000822 -0.004171 -0.004153 2.61443 0.67776 8.34077 0.028744 -0.005658 -0.013390 1.48548 0.65885 14.94579 -0.045758 -0.015385 -0.008578 0.14594 1.40314 7.86828 -0.036018 0.027173 -0.023331 8.74781 2.22752 15.43068 -0.009629 0.002307 0.000462 0.50429 5.06347 2.56386 -0.008592 -0.017171 0.023455 0.70026 5.12930 10.09721 -0.298712 0.186057 -0.504326 3.01379 7.22496 6.27768 -0.013106 0.050637 -0.007176 3.70034 6.69950 13.23740 0.042824 0.151190 0.112781 1.62502 7.42434 2.49227 0.003470 0.006533 0.023914 1.41301 7.57706 9.64875 -0.030199 0.141038 0.049786 4.11910 9.66193 6.27926 0.020728 -0.023655 0.026251 3.68419 9.20960 13.84604 -0.002358 0.049508 0.025341 4.65353 7.88023 4.34164 0.015109 0.004357 0.032415 4.29534 8.47306 11.32413 0.138727 -0.031128 -0.030574 2.28489 9.10392 4.49575 -0.011917 0.025602 0.035111 1.83313 8.39892 12.16821 -0.011222 -0.007796 -0.002939 2.70938 5.61923 8.39061 0.069027 0.020728 -0.070742 0.28934 6.25201 7.65414 -0.014732 0.067457 -0.080543 8.92538 5.19748 15.92625 0.036110 0.011146 0.039819 5.44646 9.61874 2.44216 0.012112 -0.011119 0.014560 5.61774 0.77526 10.33697 0.063516 -0.055530 0.257091 7.97477 1.89250 6.00260 -0.026112 0.024020 0.041268 7.65863 1.95441 13.03027 0.003438 -0.021787 0.020414 6.34807 2.30089 2.53032 -0.009621 0.026370 0.007592 6.42912 3.15709 9.60395 0.083032 -0.054734 0.198708 8.57548 4.32833 6.63677 -0.010590 -0.087122 -0.032077 9.02338 4.15488 13.72166 0.034072 0.008355 0.017797 9.51132 3.20221 4.34874 0.052669 -0.032163 0.003937 9.23204 3.17467 11.40587 1.083864 -0.336813 -1.734293 6.98899 3.94268 4.55149 -0.044742 0.013124 0.015072 6.89119 4.23610 12.04894 0.020128 -0.000900 -0.011907 7.40348 0.94330 8.42361 -0.098923 0.025314 0.085521 6.50691 0.96869 15.23833 -0.015883 -0.062021 -0.003070 4.96210 1.80524 7.91040 0.076459 0.017838 0.095271 3.83233 1.48882 15.49632 0.022806 -0.023110 0.011462 5.40975 4.75821 2.47045 -0.008218 -0.001966 -0.007683 5.73783 5.63544 10.25661 -0.193556 0.057429 -0.329536 8.05979 6.77225 5.88408 -0.032426 0.040803 0.007993 8.20873 6.98634 13.70064 0.074258 0.001854 0.015443 6.38818 7.16377 2.51243 0.008906 0.017826 0.014247 6.32809 8.08806 9.62085 -0.020292 0.127777 -0.047233 8.67768 9.19784 6.59030 0.012314 -0.022035 0.021759 8.64457 9.52451 13.90905 0.003118 0.040793 0.006942 9.60864 8.12604 4.27782 0.060906 -0.026533 0.023274 9.13650 8.06737 11.37972 -0.698503 0.439558 1.641234 7.09137 8.85605 4.48321 -0.051201 0.036906 0.002959 6.76593 8.82007 12.15865 0.007309 0.001917 -0.004259 7.57319 6.05444 8.42243 -0.024289 -0.005066 -0.001705 6.50201 5.67076 15.14700 -0.224960 -0.108078 -0.041849 5.07830 6.63346 7.82361 0.010914 0.022542 -0.043099 4.06677 5.73716 15.90961 -0.717424 0.221785 -0.158239 5.56096 3.37936 16.14918 -0.103266 0.148946 -0.158979 5.25082 2.54750 13.58051 -0.029674 -0.040334 -0.010911 8.05795 7.56335 16.35330 0.031807 0.032246 0.019094 1.17888 3.57907 15.80236 -0.020153 0.016171 -0.017595 1.67957 6.24991 14.76561 0.247929 -0.070643 0.310390 5.97127 5.33581 17.81691 -0.421802 0.185655 -0.445127 3.53048 6.77578 18.73139 -3.438333 1.792850 -1.518400 1.01464 1.08523 2.51103 0.002828 -0.016154 -0.013480 1.95568 2.89529 1.69761 0.007212 -0.015323 -0.005179 0.94436 5.95778 2.56480 0.010427 0.012055 -0.011774 2.05618 7.67303 1.65822 -0.000165 -0.015954 0.001441 5.78160 0.81113 2.52924 0.002196 -0.014974 -0.027749 6.72430 2.56641 1.67514 0.000129 -0.011924 0.003521 5.78424 5.68039 2.53562 0.012871 0.019628 -0.010789 6.77779 7.41649 1.65929 0.003939 -0.018358 0.004828 5.99420 2.17442 13.05624 0.028485 -0.002192 -0.047420 0.80037 0.10649 14.51981 -0.000133 0.014884 0.009951 7.46408 8.32677 16.26052 0.011281 0.000754 0.020186 1.46844 2.64606 15.85484 0.013264 -0.016484 0.009212 1.27200 5.93560 15.59611 0.026295 0.043003 -0.068512 6.90753 5.25758 18.09144 -0.435747 0.008741 -0.351124 4.33222 6.32145 18.79318 2.587042 -1.469843 -0.188865 3.26546 6.81466 17.75113 0.828264 -0.256338 1.844921 ----------------------------------------------------------------------------------- total drift: 0.095203 0.022062 0.000114 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -847.0009888397 eV energy without entropy= -847.0125846763 energy(sigma->0) = -847.00485412 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.116 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 0.470 1.997 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.622 0.961 0.483 2.066 11 0.627 0.983 0.505 2.115 12 0.620 0.981 0.516 2.117 13 0.619 0.975 0.508 2.102 14 0.622 0.983 0.514 2.119 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.952 0.477 2.049 18 0.629 0.982 0.501 2.112 19 0.622 0.986 0.518 2.126 20 0.617 0.981 0.519 2.118 21 0.636 1.032 0.558 2.225 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.946 0.471 2.035 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 0.439 1.940 29 0.623 0.959 0.477 2.060 30 0.628 0.974 0.491 2.093 31 0.619 0.955 0.480 2.055 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 1.236 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 3.000 0.006 4.242 40 1.235 2.990 0.006 4.230 41 1.234 2.979 0.005 4.217 42 1.234 2.991 0.005 4.230 43 1.238 3.006 0.006 4.251 44 1.235 2.991 0.006 4.232 45 1.239 2.970 0.010 4.219 46 1.230 3.005 0.005 4.240 47 1.236 2.962 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 1.235 2.985 0.006 4.226 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.987 0.007 4.234 56 1.235 2.991 0.006 4.231 57 1.233 2.999 0.005 4.237 58 1.234 2.992 0.005 4.231 59 1.233 2.994 0.005 4.232 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.240 2.953 0.006 4.199 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 2.997 0.007 4.245 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 2.996 0.006 4.240 75 1.232 3.005 0.005 4.242 76 1.240 2.956 0.007 4.203 77 1.231 3.005 0.005 4.241 78 1.244 2.970 0.008 4.221 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 4.207 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 2.949 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 1.239 2.986 0.006 4.231 93 1.231 3.007 0.005 4.242 94 1.237 2.973 0.006 4.217 95 1.233 2.984 0.005 4.222 96 1.244 2.985 0.010 4.239 97 1.244 2.956 0.011 4.210 98 1.245 2.959 0.011 4.214 99 1.246 2.953 0.011 4.209 100 1.235 2.957 0.009 4.200 101 1.246 2.949 0.015 4.211 102 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 0.159 113 0.148 0.006 0.000 0.155 114 0.150 0.006 0.000 0.156 115 0.149 0.006 0.000 0.154 116 0.171 0.007 0.001 0.179 117 0.144 0.005 0.000 0.149 -------------------------------------------------- tot 108.12 239.30 16.10 363.52 total amount of memory used by VASP MPI-rank0 426138. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12072. 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): 1016.684 User time (sec): 824.216 System time (sec): 192.469 Elapsed time (sec): 1018.823 Maximum memory used (kb): 944284. Average memory used (kb): N/A Minor page faults: 310921 Major page faults: 0 Voluntary context switches: 23155