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 2025.07.02 05:02:28 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 0.301 0.088 0.608- 55 1.62 45 1.63 35 1.64 78 1.65 4 0.102 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.095 0.379 0.462- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.353 0.368 0.228- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.346 0.344 0.536- 39 1.64 43 1.64 35 1.66 41 1.67 8 0.130 0.628 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.381 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.332 0.588 0.618- 39 1.62 99 1.63 51 1.64 94 1.66 11 0.115 0.893 0.146- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.089 0.873 0.463- 53 1.62 33 1.62 88 1.63 59 1.64 13 0.361 0.869 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.348 0.838 0.539- 51 1.62 57 1.62 55 1.63 59 1.63 15 0.626 0.170 0.386- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.871 0.096 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.815 0.121 0.617- 66 1.64 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 0.841 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.633 0.676 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.877 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.819 0.654 0.649- 92 1.63 97 1.64 82 1.66 62 1.68 25 0.605 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.591 0.922 0.463- 84 1.62 64 1.62 57 1.62 90 1.67 27 0.858 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.844 0.856 0.544- 90 1.64 82 1.64 88 1.67 86 1.72 29 0.966 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67 30 0.544 0.215 0.647- 95 1.62 78 1.62 96 1.65 76 1.67 31 0.567 0.515 0.692- 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 0.296 0.186 0.551- 3 1.64 7 1.66 36 0.155 0.268 0.107- 103 0.97 4 1.67 37 0.157 0.276 0.415- 1 1.62 5 1.62 38 0.419 0.489 0.268- 9 1.62 6 1.63 39 0.361 0.435 0.594- 10 1.62 7 1.64 40 0.466 0.308 0.184- 6 1.63 18 1.63 41 0.449 0.374 0.480- 19 1.62 7 1.67 42 0.224 0.435 0.194- 6 1.63 4 1.63 43 0.200 0.408 0.513- 5 1.60 7 1.64 44 0.268 0.070 0.356- 1 1.63 2 1.63 45 0.151 0.069 0.637- 111 0.98 3 1.63 46 0.015 0.144 0.336- 16 1.62 1 1.62 47 0.897 0.230 0.659- 17 1.65 29 1.67 48 0.052 0.520 0.109- 104 1.00 4 1.61 49 0.072 0.526 0.431- 5 1.63 8 1.63 50 0.309 0.741 0.268- 9 1.63 13 1.63 51 0.384 0.689 0.566- 14 1.62 10 1.64 52 0.167 0.762 0.106- 105 0.97 11 1.67 53 0.145 0.778 0.412- 12 1.62 8 1.62 54 0.423 0.992 0.268- 2 1.63 13 1.63 55 0.377 0.946 0.591- 3 1.62 14 1.63 56 0.478 0.809 0.185- 13 1.63 25 1.63 57 0.441 0.870 0.483- 14 1.62 26 1.62 58 0.234 0.934 0.192- 13 1.62 11 1.63 59 0.188 0.859 0.519- 14 1.63 12 1.64 60 0.278 0.577 0.358- 8 1.63 9 1.63 61 0.030 0.642 0.327- 23 1.62 8 1.62 62 0.917 0.533 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 0.202 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 0.928 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 0.097 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 0.847 0.718 0.585- 28 1.64 24 1.66 83 0.656 0.735 0.107- 109 0.97 25 1.66 84 0.649 0.830 0.411- 26 1.62 22 1.62 85 0.891 0.944 0.281- 16 1.62 27 1.63 86 0.889 0.979 0.593- 17 1.66 28 1.72 87 0.986 0.834 0.183- 27 1.62 11 1.62 88 0.938 0.828 0.486- 12 1.63 28 1.67 89 0.728 0.909 0.191- 27 1.62 25 1.63 90 0.695 0.905 0.519- 28 1.64 26 1.67 91 0.777 0.621 0.360- 22 1.61 23 1.62 92 0.670 0.578 0.643- 24 1.63 31 1.63 93 0.521 0.681 0.334- 22 1.62 9 1.62 94 0.420 0.587 0.679- 31 1.63 10 1.66 95 0.574 0.346 0.687- 30 1.62 31 1.65 96 0.538 0.257 0.578- 110 0.98 30 1.65 97 0.826 0.774 0.698- 112 0.97 24 1.64 98 0.122 0.366 0.674- 113 0.98 29 1.62 99 0.178 0.644 0.633- 114 0.97 10 1.63 100 0.608 0.557 0.757- 115 0.97 31 1.64 101 0.365 0.693 0.801- 117 0.97 116 0.98 102 0.104 0.111 0.107- 32 1.00 103 0.201 0.297 0.072- 36 0.97 104 0.097 0.611 0.109- 48 1.00 105 0.211 0.787 0.071- 52 0.97 106 0.593 0.083 0.108- 63 1.00 107 0.690 0.263 0.072- 67 0.97 108 0.594 0.583 0.108- 79 1.00 109 0.696 0.761 0.071- 83 0.97 110 0.616 0.223 0.556- 96 0.98 111 0.081 0.012 0.620- 45 0.98 112 0.767 0.854 0.694- 97 0.97 113 0.151 0.270 0.676- 98 0.98 114 0.137 0.609 0.668- 99 0.97 115 0.701 0.542 0.770- 100 0.97 116 0.454 0.647 0.802- 101 0.98 117 0.347 0.693 0.760- 101 0.97 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.129125880 0.127357420 0.385736240 0.374795030 0.121255970 0.306871980 0.301457450 0.087966190 0.608122110 0.101505090 0.394800890 0.149396730 0.094500930 0.379254990 0.462287630 0.352544350 0.368142890 0.228349920 0.345835140 0.343831610 0.535830680 0.129931190 0.628481880 0.381694370 0.380687870 0.621551870 0.306382490 0.332213960 0.588400380 0.618080010 0.114591750 0.893315570 0.146303740 0.089363040 0.873287100 0.463284370 0.360695780 0.869046620 0.228215260 0.347603120 0.837838690 0.539283750 0.625871170 0.170492830 0.386450170 0.870542010 0.096205750 0.307921610 0.815224170 0.121468500 0.616636930 0.597741670 0.366303200 0.148258790 0.601094730 0.421982620 0.460705990 0.847977380 0.344851180 0.229207620 0.840554270 0.353489680 0.535908710 0.633249870 0.676118660 0.384866170 0.876939460 0.601922530 0.304795670 0.818939490 0.653841140 0.649080950 0.605048260 0.866828810 0.147321180 0.591114920 0.922174830 0.462946460 0.858074970 0.847602800 0.226156010 0.843640380 0.855628060 0.544331290 0.966109520 0.385737340 0.651229480 0.543892620 0.215051050 0.646741330 0.567231180 0.514521600 0.691705130 0.072547710 0.014514230 0.103073870 0.082462280 0.028032950 0.438210170 0.302433900 0.240054190 0.268136210 0.295890190 0.185639430 0.551268210 0.155377600 0.267973470 0.107323060 0.157147340 0.275867080 0.414711210 0.419133920 0.488873600 0.267613630 0.360958800 0.434867980 0.594280740 0.466145670 0.308220310 0.183813540 0.449404890 0.374230920 0.480382830 0.223678930 0.434804240 0.194128540 0.200296650 0.407805010 0.512897780 0.268303470 0.069554680 0.356021960 0.151187510 0.068609070 0.637485920 0.014977020 0.143995640 0.335854020 0.897003800 0.229596560 0.658758300 0.051752090 0.519632810 0.109437080 0.071863500 0.526388760 0.430994670 0.309286780 0.741453380 0.267959750 0.383715250 0.688677820 0.566144290 0.166765770 0.761914780 0.106381600 0.145008760 0.777587070 0.411852740 0.422718310 0.991544910 0.268027310 0.377134760 0.945652580 0.590769250 0.477563390 0.808700190 0.185321140 0.440804600 0.869538620 0.483365540 0.234484590 0.934279950 0.191899200 0.188447120 0.858699720 0.519278690 0.278047300 0.576667420 0.358149440 0.029693650 0.641605210 0.326713360 0.917340130 0.533267000 0.680014460 0.558936860 0.987112910 0.104242560 0.576514180 0.079560130 0.441229100 0.818402230 0.194216080 0.256218100 0.786434490 0.201824510 0.556282020 0.651463830 0.236125840 0.108005680 0.659781030 0.323992910 0.409940360 0.880049050 0.444190060 0.283287380 0.927624940 0.427228000 0.585592550 0.976088160 0.328623690 0.185624160 0.947427580 0.325797120 0.486854530 0.717237120 0.404613360 0.194278260 0.707467910 0.435245770 0.514246190 0.759774050 0.096805540 0.359557990 0.667902670 0.097409390 0.649708900 0.509230030 0.185260820 0.337651730 0.393122330 0.153053070 0.660821190 0.555169270 0.488305960 0.105449850 0.588838090 0.578330570 0.437799000 0.827126940 0.694994720 0.251159150 0.846654590 0.717895880 0.584621630 0.655579720 0.735173520 0.107241830 0.649412750 0.830028500 0.410661540 0.890537430 0.943917800 0.281303810 0.888592150 0.978702120 0.593310610 0.986075910 0.833925820 0.182596780 0.937623570 0.827905250 0.485738310 0.727744020 0.908842650 0.191363940 0.694704690 0.905237350 0.519043510 0.777189760 0.621330640 0.359507640 0.670345230 0.578009810 0.643445040 0.521155360 0.680751250 0.333947090 0.419513650 0.586638470 0.678691680 0.574057590 0.346149020 0.687432280 0.537771510 0.257389820 0.578380620 0.825704010 0.773679700 0.697898940 0.122302710 0.366426830 0.673987210 0.178330580 0.643635070 0.633320630 0.607531240 0.557179360 0.757296880 0.365382730 0.692996660 0.800670650 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 0.616068390 0.222847920 0.556085650 0.080742640 0.011549340 0.619584200 0.766800960 0.853546830 0.694166830 0.151456760 0.270490190 0.676444590 0.137368090 0.609275280 0.668453780 0.701271740 0.542314650 0.769930570 0.454329370 0.647100320 0.802025390 0.347107760 0.692879140 0.759806180 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 0.30145745 0.08796619 0.60812211 0.10150509 0.39480089 0.14939673 0.09450093 0.37925499 0.46228763 0.35254435 0.36814289 0.22834992 0.34583514 0.34383161 0.53583068 0.12993119 0.62848188 0.38169437 0.38068787 0.62155187 0.30638249 0.33221396 0.58840038 0.61808001 0.11459175 0.89331557 0.14630374 0.08936304 0.87328710 0.46328437 0.36069578 0.86904662 0.22821526 0.34760312 0.83783869 0.53928375 0.62587117 0.17049283 0.38645017 0.87054201 0.09620575 0.30792161 0.81522417 0.12146850 0.61663693 0.59774167 0.36630320 0.14825879 0.60109473 0.42198262 0.46070599 0.84797738 0.34485118 0.22920762 0.84055427 0.35348968 0.53590871 0.63324987 0.67611866 0.38486617 0.87693946 0.60192253 0.30479567 0.81893949 0.65384114 0.64908095 0.60504826 0.86682881 0.14732118 0.59111492 0.92217483 0.46294646 0.85807497 0.84760280 0.22615601 0.84364038 0.85562806 0.54433129 0.96610952 0.38573734 0.65122948 0.54389262 0.21505105 0.64674133 0.56723118 0.51452160 0.69170513 0.07254771 0.01451423 0.10307387 0.08246228 0.02803295 0.43821017 0.30243390 0.24005419 0.26813621 0.29589019 0.18563943 0.55126821 0.15537760 0.26797347 0.10732306 0.15714734 0.27586708 0.41471121 0.41913392 0.48887360 0.26761363 0.36095880 0.43486798 0.59428074 0.46614567 0.30822031 0.18381354 0.44940489 0.37423092 0.48038283 0.22367893 0.43480424 0.19412854 0.20029665 0.40780501 0.51289778 0.26830347 0.06955468 0.35602196 0.15118751 0.06860907 0.63748592 0.01497702 0.14399564 0.33585402 0.89700380 0.22959656 0.65875830 0.05175209 0.51963281 0.10943708 0.07186350 0.52638876 0.43099467 0.30928678 0.74145338 0.26795975 0.38371525 0.68867782 0.56614429 0.16676577 0.76191478 0.10638160 0.14500876 0.77758707 0.41185274 0.42271831 0.99154491 0.26802731 0.37713476 0.94565258 0.59076925 0.47756339 0.80870019 0.18532114 0.44080460 0.86953862 0.48336554 0.23448459 0.93427995 0.19189920 0.18844712 0.85869972 0.51927869 0.27804730 0.57666742 0.35814944 0.02969365 0.64160521 0.32671336 0.91734013 0.53326700 0.68001446 0.55893686 0.98711291 0.10424256 0.57651418 0.07956013 0.44122910 0.81840223 0.19421608 0.25621810 0.78643449 0.20182451 0.55628202 0.65146383 0.23612584 0.10800568 0.65978103 0.32399291 0.40994036 0.88004905 0.44419006 0.28328738 0.92762494 0.42722800 0.58559255 0.97608816 0.32862369 0.18562416 0.94742758 0.32579712 0.48685453 0.71723712 0.40461336 0.19427826 0.70746791 0.43524577 0.51424619 0.75977405 0.09680554 0.35955799 0.66790267 0.09740939 0.64970890 0.50923003 0.18526082 0.33765173 0.39312233 0.15305307 0.66082119 0.55516927 0.48830596 0.10544985 0.58883809 0.57833057 0.43779900 0.82712694 0.69499472 0.25115915 0.84665459 0.71789588 0.58462163 0.65557972 0.73517352 0.10724183 0.64941275 0.83002850 0.41066154 0.89053743 0.94391780 0.28130381 0.88859215 0.97870212 0.59331061 0.98607591 0.83392582 0.18259678 0.93762357 0.82790525 0.48573831 0.72774402 0.90884265 0.19136394 0.69470469 0.90523735 0.51904351 0.77718976 0.62133064 0.35950764 0.67034523 0.57800981 0.64344504 0.52115536 0.68075125 0.33394709 0.41951365 0.58663847 0.67869168 0.57405759 0.34614902 0.68743228 0.53777151 0.25738982 0.57838062 0.82570401 0.77367970 0.69789894 0.12230271 0.36642683 0.67398721 0.17833058 0.64363507 0.63332063 0.60753124 0.55717936 0.75729688 0.36538273 0.69299666 0.80067065 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 0.61606839 0.22284792 0.55608565 0.08074264 0.01154934 0.61958420 0.76680096 0.85354683 0.69416683 0.15145676 0.27049019 0.67644459 0.13736809 0.60927528 0.66845378 0.70127174 0.54231465 0.76993057 0.45432937 0.64710032 0.80202539 0.34710776 0.69287914 0.75980618 position of ions in cartesian coordinates (Angst): 1.25824390 1.24101145 9.03690520 3.65212271 1.18155697 7.18929855 2.93749786 0.85717070 14.24689019 0.98909808 3.84706621 3.50001878 0.92084730 3.69558198 10.83032666 3.43530496 3.58730213 5.34970885 3.36992827 3.35040523 12.55326971 1.26609109 6.12412855 8.94221356 3.70954443 6.05660032 7.17783093 3.23719913 5.73356159 14.48018069 1.11661868 8.70475278 3.42755720 0.87078206 8.50958895 10.85367797 3.51473510 8.46826836 5.34655408 3.38715603 8.16416830 12.63416712 6.09868896 1.66133669 9.05363092 8.48283992 0.93745961 7.21388894 7.94380518 1.18362793 14.44637267 5.82458611 3.56937560 3.47335949 5.85725940 4.11193368 10.79327251 8.26296294 3.36034025 5.36980277 8.19062978 3.44451656 12.55509777 6.17058937 6.58831658 9.01652147 8.54517872 5.86532575 7.14065542 7.98000845 6.37123730 15.20646079 5.89578386 8.44665731 3.45139346 5.76001294 8.98596664 10.84576152 8.36135709 8.25931292 5.29831063 8.22070183 8.33751362 12.75241928 9.41408032 3.75874808 15.25679586 5.29986373 2.09552625 15.15164892 5.52728213 5.01366312 16.20504644 0.70692810 0.14143130 2.41478164 0.80353884 0.27316204 10.26624764 2.94701270 2.33916484 6.28180932 2.88324870 1.80893001 12.91493522 1.51404906 2.61121924 2.51433031 1.53129397 2.68813710 9.71572152 4.08417504 4.76374080 6.26956649 3.51729805 4.23749275 13.92261901 4.54227258 3.00339733 4.30632479 4.37914506 3.64662584 11.25425522 2.17959907 4.23687165 4.54798131 1.95175465 3.97378252 12.01600506 2.61443487 0.67776306 8.34076855 1.47321948 0.66854873 14.93481614 0.14594088 1.40313959 7.86828051 8.74069207 2.23726235 15.43317865 0.50428893 5.06346838 2.56385689 0.70026094 5.12930052 10.09720521 3.01378936 7.22495900 6.27767528 3.73904418 6.71069705 13.26344726 1.62501903 7.42434143 2.49227408 1.41301176 7.57705724 9.64875420 4.11910248 9.66193090 6.27925805 3.67492178 9.21474135 13.84035294 4.65353049 7.88023344 4.34164437 4.29534108 8.47306257 11.32413319 2.28489288 9.10392280 4.49575305 1.83628904 8.36744486 12.16549498 2.70938187 5.61923187 8.39061047 0.28934443 6.25200648 7.65413605 8.93885578 5.19632429 15.93116116 5.44645962 9.61874407 2.44216134 5.61773865 0.77525937 10.33697416 7.97477322 1.89250363 6.00259566 7.66326933 1.96664261 13.03239715 6.34807203 2.30088575 2.53032251 6.42911749 3.15709059 9.60395157 8.57547956 4.32833009 6.63676609 9.03907426 4.16304634 13.71907487 9.51131538 3.20221439 4.34874342 9.23203752 3.17467139 11.40587214 6.98898801 3.94268206 4.55148891 6.89379370 4.24117406 12.04759518 7.40348147 0.94330416 8.42360953 6.50825735 0.94918827 15.22117220 4.96210037 1.80524071 7.91039668 3.83070978 1.49139809 15.48150738 5.40974702 4.75820953 2.47044534 5.73782678 5.63543814 10.25661488 8.05978958 6.77225095 5.88407620 8.25007325 6.99540718 13.69632847 6.38817858 7.16376603 2.51242728 6.32808565 8.08806331 9.62084715 8.67768169 9.19783710 6.59029564 8.65872626 9.53678664 13.89989111 9.60863921 8.12604005 4.27781893 9.13650411 8.06737369 11.37972169 7.09137061 8.85605361 4.48321315 6.76942480 8.82092241 12.15998526 7.57318572 6.05444458 8.42242995 6.53205843 5.63231255 15.07442449 5.07830460 6.63345802 7.82360556 4.08787525 5.71639298 15.90017150 5.59380086 3.37298682 16.10494348 5.24021768 2.50808877 13.55011608 8.04592410 7.53898257 16.35015304 1.19175674 3.57058029 15.78995668 1.73771024 6.27178609 14.83723306 5.91997881 5.42933398 17.74170897 3.56040624 6.75278121 18.75785577 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 6.00316753 2.17150144 13.02779666 0.78678212 0.11254046 14.51542037 7.47195393 8.31723345 16.26271836 1.47584314 2.63574297 15.84752739 1.33855863 5.93697330 15.66032125 6.83341624 5.28448749 18.03768702 4.42713077 6.30555259 18.78959419 3.38232909 6.75163606 17.80049605 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468 maximum and minimum number of plane-waves per node : 40468 40373 maximum number of plane-waves: 40468 maximum index in each direction: IXMAX= 15 IYMAX= 15 IZMAX= 38 IXMIN= -16 IYMIN= -16 IZMIN= -38 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 64 to avoid them WARNING: aliasing errors must be expected set NGY to 64 to avoid them WARNING: aliasing errors must be expected set NGZ to 160 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 426141. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12075. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1347 Maximum index for augmentation-charges 1356 (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) : 0.4232793E+04 (-0.2386442E+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 = 46057.01573787 -Hartree energ DENC = -76161.07246900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.88659269 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00542675 eigenvalues EBANDS = -1936.09170440 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4232.79264681 eV energy without entropy = 4232.79807357 energy(sigma->0) = 4232.79445573 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4663398E+04 (-0.4560643E+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 = 46057.01573787 -Hartree energ DENC = -76161.07246900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.88659269 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02545755 eigenvalues EBANDS = -6599.52074815 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.60551264 eV energy without entropy = -430.63097019 energy(sigma->0) = -430.61399849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5129236E+03 (-0.5106989E+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 = 46057.01573787 -Hartree energ DENC = -76161.07246900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.88659269 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01234529 eigenvalues EBANDS = -7112.43127476 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.52915151 eV energy without entropy = -943.54149680 energy(sigma->0) = -943.53326660 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1219744E+02 (-0.1215251E+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 = 46057.01573787 -Hartree energ DENC = -76161.07246900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.88659269 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01226022 eigenvalues EBANDS = -7124.62863199 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.72659380 eV energy without entropy = -955.73885403 energy(sigma->0) = -955.73068054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.4007605E+00 (-0.4002300E+00) number of electron 559.9999791 magnetization augmentation part 51.8860137 magnetization Broyden mixing: rms(total) = 0.81268E+01 rms(broyden)= 0.81212E+01 rms(prec ) = 0.84383E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46057.01573787 -Hartree energ DENC = -76161.07246900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.88659269 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01223635 eigenvalues EBANDS = -7125.02936860 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -956.12735429 eV energy without entropy = -956.13959063 energy(sigma->0) = -956.13143307 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1080618E+03 (-0.4708478E+02) number of electron 559.9999818 magnetization augmentation part 42.2445289 magnetization Broyden mixing: rms(total) = 0.37645E+01 rms(broyden)= 0.37622E+01 rms(prec ) = 0.37973E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1349 1.1349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46057.01573787 -Hartree energ DENC = -77466.43661900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.86224946 PAW double counting = 45926.59931362 -45529.96809154 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -5771.86696093 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -848.06560370 eV energy without entropy = -848.07719952 energy(sigma->0) = -848.06946898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4681186E+00 (-0.1440749E+01) number of electron 559.9999819 magnetization augmentation part 41.5632514 magnetization Broyden mixing: rms(total) = 0.14621E+01 rms(broyden)= 0.14619E+01 rms(prec ) = 0.14901E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2794 1.2794 1.2794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46057.01573787 -Hartree energ DENC = -77675.14618691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.03788854 PAW double counting = 65609.12892761 -65212.16964732 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5574.19297170 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.59748508 eV energy without entropy = -847.60908092 energy(sigma->0) = -847.60135036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.3385080E+00 (-0.9581024E-01) number of electron 559.9999819 magnetization augmentation part 41.7780242 magnetization Broyden mixing: rms(total) = 0.59257E+00 rms(broyden)= 0.59255E+00 rms(prec ) = 0.60986E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5585 1.0866 1.0866 2.5023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46057.01573787 -Hartree energ DENC = -77772.44380294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.01567029 PAW double counting = 75673.09918658 -75276.19197324 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5480.48256245 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.25897705 eV energy without entropy = -847.27057289 energy(sigma->0) = -847.26284233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4692554E-01 (-0.4111793E-01) number of electron 559.9999819 magnetization augmentation part 41.7028128 magnetization Broyden mixing: rms(total) = 0.85644E-01 rms(broyden)= 0.85600E-01 rms(prec ) = 0.96236E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5018 2.5216 1.0377 1.0377 1.4101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46057.01573787 -Hartree energ DENC = -77896.97283030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.93796403 PAW double counting = 83525.50383539 -83129.17233995 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5361.25318537 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21205151 eV energy without entropy = -847.22364736 energy(sigma->0) = -847.21591679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) :-0.6377422E-02 (-0.7006165E-02) number of electron 559.9999819 magnetization augmentation part 41.6599175 magnetization Broyden mixing: rms(total) = 0.58741E-01 rms(broyden)= 0.58712E-01 rms(prec ) = 0.67049E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3877 2.5550 1.6728 1.0275 1.0275 0.6558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46057.01573787 -Hartree energ DENC = -77920.19170967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.48699539 PAW double counting = 83080.76144499 -82684.39292502 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5338.62673933 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21842893 eV energy without entropy = -847.23002478 energy(sigma->0) = -847.22229422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.1701610E-03 (-0.6413489E-03) number of electron 559.9999819 magnetization augmentation part 41.6733180 magnetization Broyden mixing: rms(total) = 0.32992E-01 rms(broyden)= 0.32989E-01 rms(prec ) = 0.41951E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4782 2.5003 2.2677 1.0300 1.0300 1.0206 1.0206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46057.01573787 -Hartree energ DENC = -77931.06166015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.59166609 PAW double counting = 82867.09844070 -82470.64798724 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5327.94322288 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21825877 eV energy without entropy = -847.22985462 energy(sigma->0) = -847.22212405 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3039 total energy-change (2. order) :-0.1498405E-02 (-0.7075443E-03) number of electron 559.9999819 magnetization augmentation part 41.6740154 magnetization Broyden mixing: rms(total) = 0.11695E-01 rms(broyden)= 0.11683E-01 rms(prec ) = 0.20784E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5062 2.9615 2.5207 1.1481 1.1481 0.9002 0.9323 0.9323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46057.01573787 -Hartree energ DENC = -77948.18118458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73122851 PAW double counting = 82547.23554813 -82150.71808466 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5311.03176928 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21975718 eV energy without entropy = -847.23135302 energy(sigma->0) = -847.22362246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.3404598E-02 (-0.4341191E-03) number of electron 559.9999819 magnetization augmentation part 41.6791226 magnetization Broyden mixing: rms(total) = 0.13447E-01 rms(broyden)= 0.13441E-01 rms(prec ) = 0.17584E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5037 3.1335 2.5404 1.1483 1.1483 1.1466 1.1466 0.8831 0.8831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46057.01573787 -Hartree energ DENC = -77960.76810485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80187006 PAW double counting = 82453.55485357 -82056.99005792 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5298.56622734 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22316178 eV energy without entropy = -847.23475762 energy(sigma->0) = -847.22702706 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.4009432E-02 (-0.2766922E-03) number of electron 559.9999819 magnetization augmentation part 41.6782879 magnetization Broyden mixing: rms(total) = 0.93762E-02 rms(broyden)= 0.93681E-02 rms(prec ) = 0.12270E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6041 3.5174 2.4395 2.2440 1.1330 1.1330 0.8945 1.0317 1.0220 1.0220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46057.01573787 -Hartree energ DENC = -77968.02291300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82839885 PAW double counting = 82502.84185426 -82106.27730125 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5291.34171477 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22717121 eV energy without entropy = -847.23876706 energy(sigma->0) = -847.23103649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.4962730E-02 (-0.1228496E-03) number of electron 559.9999819 magnetization augmentation part 41.6763388 magnetization Broyden mixing: rms(total) = 0.36069E-02 rms(broyden)= 0.36007E-02 rms(prec ) = 0.53774E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7174 4.8548 2.7806 2.4864 1.0789 1.0789 1.0870 1.0870 0.9217 0.9217 0.8770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46057.01573787 -Hartree energ DENC = -77976.74079344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86208190 PAW double counting = 82602.84457288 -82206.28773082 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5282.65476917 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23213394 eV energy without entropy = -847.24372979 energy(sigma->0) = -847.23599922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.2200900E-02 (-0.4089365E-04) number of electron 559.9999819 magnetization augmentation part 41.6750164 magnetization Broyden mixing: rms(total) = 0.36958E-02 rms(broyden)= 0.36944E-02 rms(prec ) = 0.43535E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7121 5.3502 2.8267 2.4714 1.0155 1.0155 1.0212 1.0212 1.1581 1.1451 0.8479 0.9603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46057.01573787 -Hartree energ DENC = -77980.81062930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86685263 PAW double counting = 82617.58374835 -82221.03110538 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5278.58770585 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23433484 eV energy without entropy = -847.24593069 energy(sigma->0) = -847.23820012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1034150E-02 (-0.1857714E-04) number of electron 559.9999819 magnetization augmentation part 41.6751935 magnetization Broyden mixing: rms(total) = 0.24688E-02 rms(broyden)= 0.24672E-02 rms(prec ) = 0.29445E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7286 5.6552 2.8254 2.4561 1.3429 1.3429 1.2760 1.0536 1.0536 0.8794 0.8794 0.9893 0.9893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46057.01573787 -Hartree energ DENC = -77981.86181792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86193477 PAW double counting = 82601.91598313 -82205.36383650 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5277.53213718 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23536899 eV energy without entropy = -847.24696484 energy(sigma->0) = -847.23923427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2364 total energy-change (2. order) :-0.7440150E-03 (-0.2758617E-05) number of electron 559.9999819 magnetization augmentation part 41.6754437 magnetization Broyden mixing: rms(total) = 0.13301E-02 rms(broyden)= 0.13298E-02 rms(prec ) = 0.17037E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8720 6.9125 3.2399 2.5404 2.4674 0.9644 0.9644 1.1732 1.1732 0.8630 1.0423 1.0423 0.9766 0.9766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46057.01573787 -Hartree energ DENC = -77982.53802943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85856493 PAW double counting = 82590.83340223 -82194.28194347 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5276.85261196 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23611300 eV energy without entropy = -847.24770885 energy(sigma->0) = -847.23997829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.5554985E-03 (-0.3930491E-05) number of electron 559.9999819 magnetization augmentation part 41.6757961 magnetization Broyden mixing: rms(total) = 0.73724E-03 rms(broyden)= 0.73658E-03 rms(prec ) = 0.88350E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8616 7.0879 3.4153 2.6169 2.4812 1.2521 1.2521 0.9868 0.9868 1.0313 1.0313 0.8733 0.8733 1.0870 1.0870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46057.01573787 -Hartree energ DENC = -77983.24418543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85580814 PAW double counting = 82584.04712562 -82187.49641487 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5276.14350667 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23666850 eV energy without entropy = -847.24826435 energy(sigma->0) = -847.24053378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2697 total energy-change (2. order) :-0.9731588E-04 (-0.3244967E-05) number of electron 559.9999819 magnetization augmentation part 41.6755134 magnetization Broyden mixing: rms(total) = 0.67936E-03 rms(broyden)= 0.67819E-03 rms(prec ) = 0.75438E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8220 7.3655 3.5494 2.8003 2.4779 1.2531 1.2531 0.9832 0.9832 1.1241 1.1241 0.9038 0.9038 0.9504 0.8287 0.8287 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46057.01573787 -Hartree energ DENC = -77983.38064262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85878897 PAW double counting = 82585.46751604 -82188.91663260 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5276.01030032 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23676582 eV energy without entropy = -847.24836167 energy(sigma->0) = -847.24063110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.3237438E-04 (-0.3482266E-06) number of electron 559.9999819 magnetization augmentation part 41.6756696 magnetization Broyden mixing: rms(total) = 0.58566E-03 rms(broyden)= 0.58562E-03 rms(prec ) = 0.63374E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8220 7.4007 3.7436 2.8186 2.4534 1.5758 1.2739 1.2739 1.0543 1.0543 0.8555 0.9003 0.9003 0.9769 0.9769 0.9469 0.9469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46057.01573787 -Hartree energ DENC = -77983.43037424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85838649 PAW double counting = 82584.81342701 -82188.26149929 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5275.96124286 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23679819 eV energy without entropy = -847.24839404 energy(sigma->0) = -847.24066348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.1966448E-04 (-0.2035796E-06) number of electron 559.9999819 magnetization augmentation part 41.6756944 magnetization Broyden mixing: rms(total) = 0.27331E-03 rms(broyden)= 0.27320E-03 rms(prec ) = 0.30880E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9056 7.8613 4.6807 2.9323 2.4956 2.2101 1.2513 1.2513 1.0111 1.0111 1.0381 1.0062 0.8687 0.8687 0.9918 0.9918 0.9621 0.9621 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46057.01573787 -Hartree energ DENC = -77983.47015031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85903475 PAW double counting = 82586.96309180 -82190.41064850 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5275.92265030 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23681786 eV energy without entropy = -847.24841370 energy(sigma->0) = -847.24068314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.8570292E-05 (-0.1576846E-06) number of electron 559.9999819 magnetization augmentation part 41.6756944 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46057.01573787 -Hartree energ DENC = -77983.53279590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85964903 PAW double counting = 82587.56977024 -82191.01704557 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5275.86090892 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23682643 eV energy without entropy = -847.24842228 energy(sigma->0) = -847.24069171 -------------------------------------------------------------------------------------------------------- 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 -90.3126 2 -90.2999 3 -90.2496 4 -89.9483 5 -90.0523 6 -90.2173 7 -90.4131 8 -90.1672 9 -90.2364 10 -90.2040 11 -89.9191 12 -90.4389 13 -90.2039 14 -90.3687 15 -90.4613 16 -90.2810 17 -91.1884 18 -89.9652 19 -90.4044 20 -90.1888 21 -90.4736 22 -90.2414 23 -90.1669 24 -90.6361 25 -89.9425 26 -90.5954 27 -90.1820 28 -91.1828 29 -90.7653 30 -90.7145 31 -90.4794 32 -75.4336 33 -76.3294 34 -76.1495 35 -76.0027 36 -76.4490 37 -76.1233 38 -76.1393 39 -75.9637 40 -76.0576 41 -76.2349 42 -76.0649 43 -75.6974 44 -76.1976 45 -76.3088 46 -76.1983 47 -76.7468 48 -75.4631 49 -75.9530 50 -76.0980 51 -76.2091 52 -76.4130 53 -76.1900 54 -76.1574 55 -76.2262 56 -76.0442 57 -76.3579 58 -76.0439 59 -76.3675 60 -76.1111 61 -76.0628 62 -76.4739 63 -75.4661 64 -76.5240 65 -76.1317 66 -76.9384 67 -76.5054 68 -76.4343 69 -76.1128 70 -76.5986 71 -76.0675 72 -76.3677 73 -76.0528 74 -76.5552 75 -76.2752 76 -76.7942 77 -76.2923 78 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----------------------------------------------------------------------------------- 1.25824 1.24101 9.03691 0.020252 0.092005 0.059691 3.65212 1.18156 7.18930 -0.084789 -0.053450 -0.085841 2.93750 0.85717 14.24689 -0.007641 0.002603 0.001526 0.98910 3.84707 3.50002 -0.006278 -0.017502 -0.035234 0.92085 3.69558 10.83033 -0.066919 0.549678 -0.606073 3.43530 3.58730 5.34971 -0.010337 0.014137 -0.085846 3.36993 3.35041 12.55327 0.017370 0.000332 -0.008941 1.26609 6.12413 8.94221 -0.115170 -0.226592 0.244770 3.70954 6.05660 7.17783 -0.034477 0.002065 0.038256 3.23720 5.73356 14.48018 0.000481 0.031764 -0.012101 1.11662 8.70475 3.42756 0.001514 -0.009696 -0.043251 0.87078 8.50959 10.85368 0.383620 -0.275029 -0.058101 3.51474 8.46827 5.34655 -0.020563 -0.033188 -0.094920 3.38716 8.16417 12.63417 0.012550 -0.025988 0.005874 6.09869 1.66134 9.05363 0.037735 -0.038257 -0.235112 8.48284 0.93746 7.21389 0.067247 -0.037621 -0.120016 7.94381 1.18363 14.44637 0.009420 0.005747 -0.002900 5.82459 3.56938 3.47336 0.044241 -0.007478 -0.015409 5.85726 4.11193 10.79327 -0.259592 0.866023 -0.181004 8.26296 3.36034 5.36980 0.009908 0.069149 -0.089964 8.19063 3.44452 12.55510 -0.001077 -0.013676 0.003485 6.17059 6.58832 9.01652 -0.060022 -0.086929 0.102660 8.54518 5.86533 7.14066 0.077863 0.016179 0.014943 7.98001 6.37124 15.20646 0.004085 -0.013177 0.008055 5.89578 8.44666 3.45139 0.049648 -0.008935 0.001175 5.76001 8.98597 10.84576 0.415943 -0.657827 0.589975 8.36136 8.25931 5.29831 0.011559 0.002103 -0.109442 8.22070 8.33751 12.75242 0.011396 0.012962 -0.003013 9.41408 3.75875 15.25680 0.000177 -0.012704 0.003850 5.29986 2.09553 15.15165 -0.003090 0.016051 -0.000386 5.52728 5.01366 16.20505 0.069564 -0.018643 0.043304 0.70693 0.14143 2.41478 -0.016658 -0.014953 0.022513 0.80354 0.27316 10.26625 -0.094416 -0.024972 0.003549 2.94701 2.33916 6.28181 0.005805 0.006184 0.037824 2.88325 1.80893 12.91494 -0.011020 -0.011096 0.005588 1.51405 2.61122 2.51433 0.000962 0.037536 0.011736 1.53129 2.68814 9.71572 -0.026145 -0.180591 -0.064505 4.08418 4.76374 6.26957 0.021789 -0.069361 -0.006612 3.51730 4.23749 13.92262 0.021177 -0.006632 0.011027 4.54227 3.00340 4.30632 0.032921 -0.020795 0.012026 4.37915 3.64663 11.25426 -0.461038 -0.666227 1.086756 2.17960 4.23687 4.54798 -0.037247 0.019536 0.021104 1.95175 3.97378 12.01601 -0.004278 0.005405 -0.006748 2.61443 0.67776 8.34077 0.025325 -0.005574 -0.010506 1.47322 0.66855 14.93482 0.007887 -0.006968 0.004823 0.14594 1.40314 7.86828 -0.033454 0.024660 -0.016711 8.74069 2.23726 15.43318 0.003525 -0.007374 -0.013435 0.50429 5.06347 2.56386 -0.008504 -0.017682 0.023891 0.70026 5.12930 10.09721 -0.308605 0.186419 -0.515385 3.01379 7.22496 6.27768 -0.011827 0.051625 -0.008428 3.73904 6.71070 13.26345 -0.029801 -0.015249 0.001075 1.62502 7.42434 2.49227 0.003637 0.006958 0.024580 1.41301 7.57706 9.64875 -0.045647 0.135803 -0.000279 4.11910 9.66193 6.27926 0.021388 -0.022304 0.027358 3.67492 9.21474 13.84035 0.009365 -0.002132 0.006563 4.65353 7.88023 4.34164 0.015983 0.004667 0.032285 4.29534 8.47306 11.32413 0.156526 -0.048556 -0.006126 2.28489 9.10392 4.49575 -0.011278 0.025987 0.035410 1.83629 8.36744 12.16549 0.003736 0.030717 0.003918 2.70938 5.61923 8.39061 0.073570 0.018392 -0.074503 0.28934 6.25201 7.65414 -0.020198 0.064352 -0.087322 8.93886 5.19632 15.93116 -0.010041 -0.003852 -0.006008 5.44646 9.61874 2.44216 0.012801 -0.010779 0.014456 5.61774 0.77526 10.33697 0.069224 -0.057945 0.261481 7.97477 1.89250 6.00260 -0.025297 0.022851 0.042886 7.66327 1.96664 13.03240 -0.002654 0.001929 0.002949 6.34807 2.30089 2.53032 -0.009010 0.026247 0.007088 6.42912 3.15709 9.60395 0.087812 -0.053490 0.207312 8.57548 4.32833 6.63677 -0.011282 -0.089060 -0.032860 9.03907 4.16305 13.71907 0.002585 0.004518 0.009959 9.51132 3.20221 4.34874 0.052495 -0.032687 0.004431 9.23204 3.17467 11.40587 1.112023 -0.328790 -1.766326 6.98899 3.94268 4.55149 -0.044367 0.012668 0.014893 6.89379 4.24117 12.04760 0.002610 0.004657 0.004688 7.40348 0.94330 8.42361 -0.098380 0.025558 0.087148 6.50826 0.94919 15.22117 0.002443 0.005788 0.005052 4.96210 1.80524 7.91040 0.078756 0.017840 0.097558 3.83071 1.49140 15.48151 0.000217 0.002405 0.000344 5.40975 4.75821 2.47045 -0.007480 -0.002427 -0.008041 5.73783 5.63544 10.25661 -0.196415 0.061400 -0.333711 8.05979 6.77225 5.88408 -0.032852 0.041431 0.007366 8.25007 6.99541 13.69633 0.006518 -0.008770 0.002289 6.38818 7.16377 2.51243 0.009511 0.017776 0.014186 6.32809 8.08806 9.62085 -0.015154 0.133144 -0.040455 8.67768 9.19784 6.59030 0.012695 -0.020042 0.023158 8.65873 9.53679 13.89989 -0.012164 -0.002983 0.002159 9.60864 8.12604 4.27782 0.060784 -0.026283 0.023730 9.13650 8.06737 11.37972 -0.621647 0.494311 1.516818 7.09137 8.85605 4.48321 -0.050686 0.037167 0.003177 6.76942 8.82092 12.15999 -0.007661 0.000173 -0.006957 7.57319 6.05444 8.42243 -0.026011 -0.004826 -0.000219 6.53206 5.63231 15.07442 -0.032748 -0.001295 0.012360 5.07830 6.63346 7.82361 0.013709 0.023579 -0.042236 4.08788 5.71639 15.90017 -0.089217 0.052431 -0.047027 5.59380 3.37299 16.10494 -0.004340 0.017491 0.001286 5.24022 2.50809 13.55012 -0.014333 -0.007840 -0.013846 8.04592 7.53898 16.35015 0.001226 0.004638 0.005430 1.19176 3.57058 15.78996 -0.000908 0.004293 0.004954 1.73771 6.27179 14.83723 -0.004870 -0.029656 -0.008467 5.91998 5.42933 17.74171 -0.003911 -0.014021 -0.022422 3.56041 6.75278 18.75786 -0.071877 0.048947 0.057786 1.01464 1.08523 2.51103 0.003321 -0.016243 -0.013593 1.95568 2.89529 1.69761 0.007592 -0.015242 -0.005444 0.94436 5.95778 2.56480 0.011053 0.012278 -0.012060 2.05618 7.67303 1.65822 0.000337 -0.016253 0.000726 5.78160 0.81113 2.52924 0.002458 -0.015386 -0.027700 6.72430 2.56641 1.67514 0.000563 -0.011984 0.004044 5.78424 5.68039 2.53562 0.013168 0.019781 -0.010758 6.77779 7.41649 1.65929 0.004229 -0.018323 0.004931 6.00317 2.17150 13.02780 0.005644 -0.009432 -0.012479 0.78678 0.11254 14.51542 0.003113 0.005446 0.003447 7.47195 8.31723 16.26272 -0.015117 -0.002356 -0.012954 1.47584 2.63574 15.84753 0.001864 0.000340 0.003657 1.33856 5.93697 15.66032 0.016760 0.007513 0.021665 6.83342 5.28449 18.03769 -0.008411 0.010661 0.013393 4.42713 6.30555 18.78959 0.053223 -0.002790 0.054740 3.38233 6.75164 17.80050 -0.089999 0.043617 -0.009458 ----------------------------------------------------------------------------------- total drift: 0.046537 0.026780 0.006032 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -847.2368264273 eV energy without entropy= -847.2484222751 energy(sigma->0) = -847.24069171 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.625 0.997 0.530 2.152 6 0.619 0.975 0.509 2.103 7 0.604 0.925 0.473 2.002 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.624 0.971 0.492 2.088 11 0.627 0.983 0.505 2.115 12 0.620 0.980 0.515 2.115 13 0.619 0.975 0.508 2.102 14 0.622 0.983 0.514 2.118 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.953 0.477 2.051 18 0.629 0.982 0.501 2.112 19 0.622 0.985 0.518 2.125 20 0.617 0.981 0.519 2.118 21 0.636 1.032 0.558 2.226 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.945 0.469 2.033 25 0.629 0.982 0.500 2.112 26 0.615 0.965 0.501 2.081 27 0.617 0.981 0.518 2.116 28 0.602 0.902 0.442 1.946 29 0.624 0.959 0.477 2.061 30 0.627 0.973 0.491 2.091 31 0.625 0.972 0.492 2.090 32 1.239 2.972 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.227 35 1.237 2.977 0.006 4.220 36 1.238 2.973 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.233 2.996 0.005 4.234 39 1.236 3.001 0.006 4.243 40 1.235 2.990 0.006 4.230 41 1.233 2.979 0.005 4.218 42 1.234 2.991 0.005 4.230 43 1.238 3.006 0.006 4.250 44 1.235 2.991 0.006 4.232 45 1.239 2.971 0.010 4.220 46 1.230 3.004 0.005 4.240 47 1.236 2.961 0.006 4.203 48 1.239 2.972 0.009 4.220 49 1.232 3.001 0.005 4.238 50 1.235 2.988 0.006 4.228 51 1.234 2.989 0.006 4.228 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.989 0.007 4.236 56 1.235 2.991 0.006 4.231 57 1.233 2.998 0.005 4.236 58 1.234 2.992 0.005 4.231 59 1.233 2.992 0.005 4.230 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.241 2.951 0.006 4.198 63 1.240 2.971 0.009 4.219 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.236 66 1.242 2.993 0.007 4.242 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.002 0.005 4.240 70 1.241 2.996 0.007 4.244 71 1.230 3.006 0.005 4.240 72 1.233 3.021 0.006 4.260 73 1.232 2.996 0.005 4.233 74 1.237 2.996 0.006 4.240 75 1.232 3.005 0.005 4.242 76 1.241 2.954 0.007 4.202 77 1.231 3.005 0.005 4.241 78 1.244 2.968 0.008 4.219 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 2.976 0.005 4.210 83 1.238 2.973 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.234 2.950 0.005 4.188 87 1.229 3.009 0.004 4.242 88 1.238 2.962 0.006 4.206 89 1.233 2.995 0.005 4.233 90 1.229 2.978 0.004 4.212 91 1.231 3.008 0.005 4.244 92 1.241 2.983 0.007 4.230 93 1.231 3.007 0.005 4.242 94 1.239 2.974 0.006 4.219 95 1.232 2.988 0.005 4.225 96 1.243 2.987 0.010 4.240 97 1.243 2.956 0.011 4.210 98 1.245 2.959 0.011 4.215 99 1.244 2.960 0.011 4.214 100 1.240 2.965 0.010 4.215 101 1.250 2.934 0.016 4.200 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.146 0.006 0.000 0.153 111 0.147 0.006 0.000 0.154 112 0.153 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.151 0.006 0.000 0.157 115 0.152 0.006 0.000 0.158 116 0.155 0.006 0.000 0.161 117 0.157 0.006 0.000 0.163 -------------------------------------------------- tot 108.14 239.33 16.13 363.60 total amount of memory used by VASP MPI-rank0 426141. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12075. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1061.623 User time (sec): 875.570 System time (sec): 186.054 Elapsed time (sec): 1064.255 Maximum memory used (kb): 943536. Average memory used (kb): N/A Minor page faults: 304260 Major page faults: 0 Voluntary context switches: 23986