vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.01 17:38:48 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.129 0.127 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.375 0.121 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.302 0.088 0.608- 55 1.62 45 1.63 35 1.64 78 1.65 4 0.102 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.095 0.379 0.462- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.353 0.368 0.228- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.346 0.344 0.536- 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 0.332 0.589 0.618- 39 1.62 99 1.63 51 1.64 94 1.66 11 0.115 0.893 0.146- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.089 0.873 0.463- 53 1.62 33 1.62 88 1.63 59 1.64 13 0.361 0.869 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.348 0.838 0.539- 57 1.62 51 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 0.840 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.633 0.676 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.877 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.818 0.654 0.649- 92 1.63 97 1.64 82 1.66 62 1.68 25 0.605 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.591 0.922 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.858 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.843 0.855 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 0.566 0.514 0.693- 92 1.63 94 1.63 100 1.64 95 1.64 32 0.073 0.015 0.103- 102 1.00 11 1.61 33 0.082 0.028 0.438- 12 1.62 1 1.63 34 0.302 0.240 0.268- 2 1.63 6 1.63 35 0.297 0.186 0.551- 3 1.64 7 1.66 36 0.155 0.268 0.107- 103 0.97 4 1.67 37 0.157 0.276 0.415- 1 1.62 5 1.62 38 0.419 0.489 0.268- 9 1.62 6 1.63 39 0.361 0.435 0.594- 10 1.62 7 1.64 40 0.466 0.308 0.184- 6 1.63 18 1.63 41 0.449 0.374 0.480- 19 1.62 7 1.67 42 0.224 0.435 0.194- 6 1.63 4 1.63 43 0.200 0.407 0.513- 5 1.60 7 1.64 44 0.268 0.070 0.356- 1 1.63 2 1.63 45 0.151 0.068 0.637- 111 0.98 3 1.63 46 0.015 0.144 0.336- 16 1.62 1 1.62 47 0.897 0.230 0.659- 17 1.65 29 1.67 48 0.052 0.520 0.109- 104 1.00 4 1.61 49 0.072 0.526 0.431- 5 1.63 8 1.63 50 0.309 0.741 0.268- 9 1.63 13 1.63 51 0.384 0.689 0.566- 14 1.62 10 1.64 52 0.167 0.762 0.106- 105 0.97 11 1.67 53 0.145 0.778 0.412- 12 1.62 8 1.62 54 0.423 0.992 0.268- 2 1.63 13 1.63 55 0.378 0.945 0.591- 3 1.62 14 1.63 56 0.478 0.809 0.185- 13 1.63 25 1.63 57 0.441 0.870 0.483- 14 1.62 26 1.62 58 0.234 0.934 0.192- 13 1.62 11 1.63 59 0.189 0.859 0.519- 14 1.63 12 1.64 60 0.278 0.577 0.358- 8 1.63 9 1.63 61 0.030 0.642 0.327- 23 1.62 8 1.62 62 0.917 0.534 0.680- 29 1.66 24 1.68 63 0.559 0.987 0.104- 106 1.00 25 1.61 64 0.577 0.080 0.441- 26 1.62 15 1.63 65 0.818 0.194 0.256- 16 1.62 20 1.62 66 0.786 0.201 0.556- 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 0.927 0.427 0.586- 21 1.61 29 1.63 71 0.976 0.329 0.186- 20 1.62 4 1.62 72 0.947 0.326 0.487- 21 1.57 5 1.63 73 0.717 0.405 0.194- 20 1.62 18 1.63 74 0.707 0.435 0.514- 21 1.60 19 1.63 75 0.760 0.097 0.360- 15 1.62 16 1.62 76 0.668 0.098 0.650- 17 1.65 30 1.67 77 0.509 0.185 0.338- 15 1.62 2 1.62 78 0.393 0.153 0.661- 30 1.62 3 1.65 79 0.555 0.488 0.105- 108 1.00 18 1.61 80 0.589 0.578 0.438- 19 1.62 22 1.62 81 0.827 0.695 0.251- 23 1.62 27 1.63 82 0.845 0.718 0.585- 28 1.64 24 1.66 83 0.656 0.735 0.107- 109 0.97 25 1.66 84 0.649 0.830 0.411- 26 1.62 22 1.62 85 0.891 0.944 0.281- 16 1.62 27 1.63 86 0.888 0.978 0.593- 17 1.66 28 1.72 87 0.986 0.834 0.183- 27 1.62 11 1.62 88 0.938 0.828 0.486- 12 1.63 28 1.67 89 0.728 0.909 0.191- 27 1.62 25 1.63 90 0.695 0.905 0.519- 28 1.64 26 1.66 91 0.777 0.621 0.360- 22 1.61 23 1.62 92 0.669 0.579 0.645- 24 1.63 31 1.63 93 0.521 0.681 0.334- 22 1.62 9 1.62 94 0.418 0.587 0.679- 31 1.63 10 1.66 95 0.573 0.346 0.688- 30 1.62 31 1.64 96 0.538 0.259 0.579- 110 0.98 30 1.65 97 0.827 0.775 0.698- 112 0.97 24 1.64 98 0.122 0.367 0.674- 113 0.98 29 1.62 99 0.177 0.644 0.633- 114 0.97 10 1.63 100 0.609 0.554 0.758- 115 0.97 31 1.64 101 0.364 0.693 0.800- 116 0.98 117 0.99 102 0.104 0.111 0.107- 32 1.00 103 0.201 0.297 0.072- 36 0.97 104 0.097 0.611 0.109- 48 1.00 105 0.211 0.787 0.071- 52 0.97 106 0.593 0.083 0.108- 63 1.00 107 0.690 0.263 0.072- 67 0.97 108 0.594 0.583 0.108- 79 1.00 109 0.696 0.761 0.071- 83 0.97 110 0.616 0.223 0.557- 96 0.98 111 0.081 0.011 0.620- 45 0.98 112 0.767 0.854 0.694- 97 0.97 113 0.151 0.271 0.677- 98 0.98 114 0.134 0.609 0.667- 99 0.97 115 0.703 0.541 0.770- 100 0.97 116 0.452 0.646 0.801- 101 0.98 117 0.346 0.694 0.759- 101 0.99 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 0.301900730 0.087631790 0.608303770 0.101505090 0.394800890 0.149396730 0.094500930 0.379254990 0.462287630 0.352544350 0.368142890 0.228349920 0.346005620 0.344006970 0.535995000 0.129931190 0.628481880 0.381694370 0.380687870 0.621551870 0.306382490 0.331675860 0.588635160 0.618324610 0.114591750 0.893315570 0.146303740 0.089363040 0.873287100 0.463284370 0.360695780 0.869046620 0.228215260 0.347866790 0.837759680 0.539363600 0.625871170 0.170492830 0.386450170 0.870542010 0.096205750 0.307921610 0.814916480 0.121302920 0.616690770 0.597741670 0.366303200 0.148258790 0.601094730 0.421982620 0.460705990 0.847977380 0.344851180 0.229207620 0.840358040 0.353116260 0.535892840 0.633249870 0.676118660 0.384866170 0.876939460 0.601922530 0.304795670 0.818236060 0.654340430 0.649432580 0.605048260 0.866828810 0.147321180 0.591114920 0.922174830 0.462946460 0.858074970 0.847602800 0.226156010 0.843424650 0.855299400 0.544406980 0.965593790 0.385804500 0.651270790 0.543803200 0.215450300 0.647150630 0.566213510 0.514375760 0.692577130 0.072547710 0.014514230 0.103073870 0.082462280 0.028032950 0.438210170 0.302433900 0.240054190 0.268136210 0.297035880 0.185617100 0.551488780 0.155377600 0.267973470 0.107323060 0.157147340 0.275867080 0.414711210 0.419133920 0.488873600 0.267613630 0.360753550 0.435274340 0.594470020 0.466145670 0.308220310 0.183813540 0.449404890 0.374230920 0.480382830 0.223678930 0.434804240 0.194128540 0.200307140 0.407310590 0.512969050 0.268303470 0.069554680 0.356021960 0.151423280 0.068405750 0.637496670 0.014977020 0.143995640 0.335854020 0.896889610 0.229506060 0.658732240 0.051752090 0.519632810 0.109437080 0.071863500 0.526388760 0.430994670 0.309286780 0.741453380 0.267959750 0.384039560 0.688647560 0.566428140 0.166765770 0.761914780 0.106381600 0.145008760 0.777587070 0.411852740 0.422718310 0.991544910 0.268027310 0.377628420 0.945377060 0.590900580 0.477563390 0.808700190 0.185321140 0.440804600 0.869538620 0.483365540 0.234484590 0.934279950 0.191899200 0.188853430 0.858900730 0.519229440 0.278047300 0.576667420 0.358149440 0.029693650 0.641605210 0.326713360 0.917460730 0.533798390 0.679902040 0.558936860 0.987112910 0.104242560 0.576514180 0.079560130 0.441229100 0.818402230 0.194216080 0.256218100 0.786331680 0.201375720 0.556212000 0.651463830 0.236125840 0.108005680 0.659781030 0.323992910 0.409940360 0.880049050 0.444190060 0.283287380 0.926900090 0.427085530 0.585671180 0.976088160 0.328623690 0.185624160 0.947427580 0.325797120 0.486854530 0.717237120 0.404613360 0.194278260 0.707452590 0.435198060 0.514250960 0.759774050 0.096805540 0.359557990 0.667806040 0.097811710 0.649898140 0.509230030 0.185260820 0.337651730 0.393246530 0.152521260 0.661047310 0.555169270 0.488305960 0.105449850 0.588838090 0.578330570 0.437799000 0.827126940 0.694994720 0.251159150 0.845355930 0.717662020 0.584737150 0.655579720 0.735173520 0.107241830 0.649412750 0.830028500 0.410661540 0.890537430 0.943917800 0.281303810 0.888119990 0.978285620 0.593466200 0.986075910 0.833925820 0.182596780 0.937623570 0.827905250 0.485738310 0.727744020 0.908842650 0.191363940 0.694690900 0.905284380 0.519020190 0.777189760 0.621330640 0.359507640 0.669431630 0.578935820 0.644630030 0.521155360 0.680751250 0.333947090 0.418363490 0.586657320 0.679188280 0.572878040 0.346067410 0.688173290 0.538475670 0.259081510 0.578934790 0.826599710 0.774897470 0.697905300 0.121775710 0.366716910 0.674117680 0.177363680 0.644065570 0.632748960 0.608580380 0.554407460 0.758256050 0.364234580 0.693492610 0.799882250 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 0.616094230 0.223137430 0.556569140 0.080904050 0.011331080 0.619665540 0.766968580 0.854309420 0.694372720 0.151078190 0.270786710 0.676555700 0.133827940 0.608869290 0.667213070 0.703382950 0.540504310 0.769759870 0.452463210 0.645702440 0.801227330 0.345691780 0.694142590 0.758537540 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 0.30190073 0.08763179 0.60830377 0.10150509 0.39480089 0.14939673 0.09450093 0.37925499 0.46228763 0.35254435 0.36814289 0.22834992 0.34600562 0.34400697 0.53599500 0.12993119 0.62848188 0.38169437 0.38068787 0.62155187 0.30638249 0.33167586 0.58863516 0.61832461 0.11459175 0.89331557 0.14630374 0.08936304 0.87328710 0.46328437 0.36069578 0.86904662 0.22821526 0.34786679 0.83775968 0.53936360 0.62587117 0.17049283 0.38645017 0.87054201 0.09620575 0.30792161 0.81491648 0.12130292 0.61669077 0.59774167 0.36630320 0.14825879 0.60109473 0.42198262 0.46070599 0.84797738 0.34485118 0.22920762 0.84035804 0.35311626 0.53589284 0.63324987 0.67611866 0.38486617 0.87693946 0.60192253 0.30479567 0.81823606 0.65434043 0.64943258 0.60504826 0.86682881 0.14732118 0.59111492 0.92217483 0.46294646 0.85807497 0.84760280 0.22615601 0.84342465 0.85529940 0.54440698 0.96559379 0.38580450 0.65127079 0.54380320 0.21545030 0.64715063 0.56621351 0.51437576 0.69257713 0.07254771 0.01451423 0.10307387 0.08246228 0.02803295 0.43821017 0.30243390 0.24005419 0.26813621 0.29703588 0.18561710 0.55148878 0.15537760 0.26797347 0.10732306 0.15714734 0.27586708 0.41471121 0.41913392 0.48887360 0.26761363 0.36075355 0.43527434 0.59447002 0.46614567 0.30822031 0.18381354 0.44940489 0.37423092 0.48038283 0.22367893 0.43480424 0.19412854 0.20030714 0.40731059 0.51296905 0.26830347 0.06955468 0.35602196 0.15142328 0.06840575 0.63749667 0.01497702 0.14399564 0.33585402 0.89688961 0.22950606 0.65873224 0.05175209 0.51963281 0.10943708 0.07186350 0.52638876 0.43099467 0.30928678 0.74145338 0.26795975 0.38403956 0.68864756 0.56642814 0.16676577 0.76191478 0.10638160 0.14500876 0.77758707 0.41185274 0.42271831 0.99154491 0.26802731 0.37762842 0.94537706 0.59090058 0.47756339 0.80870019 0.18532114 0.44080460 0.86953862 0.48336554 0.23448459 0.93427995 0.19189920 0.18885343 0.85890073 0.51922944 0.27804730 0.57666742 0.35814944 0.02969365 0.64160521 0.32671336 0.91746073 0.53379839 0.67990204 0.55893686 0.98711291 0.10424256 0.57651418 0.07956013 0.44122910 0.81840223 0.19421608 0.25621810 0.78633168 0.20137572 0.55621200 0.65146383 0.23612584 0.10800568 0.65978103 0.32399291 0.40994036 0.88004905 0.44419006 0.28328738 0.92690009 0.42708553 0.58567118 0.97608816 0.32862369 0.18562416 0.94742758 0.32579712 0.48685453 0.71723712 0.40461336 0.19427826 0.70745259 0.43519806 0.51425096 0.75977405 0.09680554 0.35955799 0.66780604 0.09781171 0.64989814 0.50923003 0.18526082 0.33765173 0.39324653 0.15252126 0.66104731 0.55516927 0.48830596 0.10544985 0.58883809 0.57833057 0.43779900 0.82712694 0.69499472 0.25115915 0.84535593 0.71766202 0.58473715 0.65557972 0.73517352 0.10724183 0.64941275 0.83002850 0.41066154 0.89053743 0.94391780 0.28130381 0.88811999 0.97828562 0.59346620 0.98607591 0.83392582 0.18259678 0.93762357 0.82790525 0.48573831 0.72774402 0.90884265 0.19136394 0.69469090 0.90528438 0.51902019 0.77718976 0.62133064 0.35950764 0.66943163 0.57893582 0.64463003 0.52115536 0.68075125 0.33394709 0.41836349 0.58665732 0.67918828 0.57287804 0.34606741 0.68817329 0.53847567 0.25908151 0.57893479 0.82659971 0.77489747 0.69790530 0.12177571 0.36671691 0.67411768 0.17736368 0.64406557 0.63274896 0.60858038 0.55440746 0.75825605 0.36423458 0.69349261 0.79988225 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 0.61609423 0.22313743 0.55656914 0.08090405 0.01133108 0.61966554 0.76696858 0.85430942 0.69437272 0.15107819 0.27078671 0.67655570 0.13382794 0.60886929 0.66721307 0.70338295 0.54050431 0.76975987 0.45246321 0.64570244 0.80122733 0.34569178 0.69414259 0.75853754 position of ions in cartesian coordinates (Angst): 1.25824390 1.24101145 9.03690520 3.65212271 1.18155697 7.18929855 2.94181732 0.85391220 14.25114607 0.98909808 3.84706621 3.50001878 0.92084730 3.69558198 10.83032666 3.43530496 3.58730213 5.34970885 3.37158948 3.35211400 12.55711934 1.26609109 6.12412855 8.94221356 3.70954443 6.05660032 7.17783093 3.23195572 5.73584936 14.48591110 1.11661868 8.70475278 3.42755720 0.87078206 8.50958895 10.85367797 3.51473510 8.46826836 5.34655408 3.38972532 8.16339841 12.63603782 6.09868896 1.66133669 9.05363092 8.48283992 0.93745961 7.21388894 7.94080695 1.18201447 14.44763402 5.82458611 3.56937560 3.47335949 5.85725940 4.11193368 10.79327251 8.26296294 3.36034025 5.36980277 8.18871766 3.44087783 12.55472597 6.17058937 6.58831658 9.01652147 8.54517872 5.86532575 7.14065542 7.97315400 6.37610254 15.21469867 5.89578386 8.44665731 3.45139346 5.76001294 8.98596664 10.84576152 8.36135709 8.25931292 5.29831063 8.21859969 8.33431105 12.75419252 9.40905488 3.75940251 15.25776366 5.29899240 2.09941667 15.16123787 5.51736563 5.01224201 16.22547538 0.70692810 0.14143130 2.41478164 0.80353884 0.27316204 10.26624764 2.94701270 2.33916484 6.28180932 2.89441267 1.80871242 12.92010266 1.51404906 2.61121924 2.51433031 1.53129397 2.68813710 9.71572152 4.08417504 4.76374080 6.26956649 3.51529803 4.24145246 13.92705340 4.54227258 3.00339733 4.30632479 4.37914506 3.64662584 11.25425522 2.17959907 4.23687165 4.54798131 1.95185687 3.96896473 12.01767475 2.61443487 0.67776306 8.34076855 1.47551690 0.66656752 14.93506799 0.14594088 1.40313959 7.86828051 8.73957936 2.23638049 15.43256812 0.50428893 5.06346838 2.56385689 0.70026094 5.12930052 10.09720521 3.01378936 7.22495900 6.27767528 3.74220437 6.71040219 13.27009721 1.62501903 7.42434143 2.49227408 1.41301176 7.57705724 9.64875420 4.11910248 9.66193090 6.27925805 3.67973217 9.21205659 13.84342970 4.65353049 7.88023344 4.34164437 4.29534108 8.47306257 11.32413319 2.28489288 9.10392280 4.49575305 1.84024826 8.36940356 12.16434117 2.70938187 5.61923187 8.39061047 0.28934443 6.25200648 7.65413605 8.94003094 5.20150233 15.92852742 5.44645962 9.61874407 2.44216134 5.61773865 0.77525937 10.33697416 7.97477322 1.89250363 6.00259566 7.66226752 1.96226946 13.03075675 6.34807203 2.30088575 2.53032251 6.42911749 3.15709059 9.60395157 8.57547956 4.32833009 6.63676609 9.03201108 4.16165807 13.72091699 9.51131538 3.20221439 4.34874342 9.23203752 3.17467139 11.40587214 6.98898801 3.94268206 4.55148891 6.89364442 4.24070916 12.04770693 7.40348147 0.94330416 8.42360953 6.50731575 0.95310860 15.22560566 4.96210037 1.80524071 7.91039668 3.83192003 1.48621596 15.48680484 5.40974702 4.75820953 2.47044534 5.73782678 5.63543814 10.25661488 8.05978958 6.77225095 5.88407620 8.23741870 6.99312837 13.69903483 6.38817858 7.16376603 2.51242728 6.32808565 8.08806331 9.62084715 8.67768169 9.19783710 6.59029564 8.65412538 9.53272813 13.90353622 9.60863921 8.12604005 4.27781893 9.13650411 8.06737369 11.37972169 7.09137061 8.85605361 4.48321315 6.76929043 8.82138069 12.15943892 7.57318572 6.05444458 8.42242995 6.52315602 5.64133589 15.10218606 5.07830460 6.63345802 7.82360556 4.07666772 5.71657666 15.91180568 5.58230694 3.37219158 16.12230362 5.24707924 2.52457314 13.56309900 8.05465209 7.55084891 16.35030204 1.18662149 3.57340692 15.79301329 1.72828845 6.27598102 14.82384016 5.93020197 5.40232370 17.76418010 3.54921830 6.75761391 18.73938539 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 6.00341933 2.17432252 13.03912371 0.78835495 0.11041367 14.51732598 7.47358727 8.32466437 16.26754188 1.47215423 2.63863235 15.85013044 1.30406227 5.93301720 15.63125430 6.85398855 5.26684696 18.03368791 4.40894631 6.29193120 18.77089749 3.36853133 6.76394752 17.77077476 -------------------------------------------------------------------------------------------------------- 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 426163. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12097. 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 1356 Maximum index for augmentation-charges 1353 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4231848E+04 (-0.2386353E+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 = 45958.05184550 -Hartree energ DENC = -76063.53299186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.81644371 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00777989 eigenvalues EBANDS = -1935.53931637 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4231.84811750 eV energy without entropy = 4231.85589738 energy(sigma->0) = 4231.85071079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.4662466E+04 (-0.4559506E+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 = 45958.05184550 -Hartree energ DENC = -76063.53299186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.81644371 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02195985 eigenvalues EBANDS = -6598.03467477 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.61750116 eV energy without entropy = -430.63946101 energy(sigma->0) = -430.62482111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5128504E+03 (-0.5106306E+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 = 45958.05184550 -Hartree energ DENC = -76063.53299186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.81644371 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01179870 eigenvalues EBANDS = -7110.87489154 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.46787908 eV energy without entropy = -943.47967778 energy(sigma->0) = -943.47181198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1221961E+02 (-0.1217476E+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 = 45958.05184550 -Hartree energ DENC = -76063.53299186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.81644371 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01176508 eigenvalues EBANDS = -7123.09446383 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.68748499 eV energy without entropy = -955.69925007 energy(sigma->0) = -955.69140669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.3955380E+00 (-0.3950096E+00) number of electron 559.9999922 magnetization augmentation part 51.8829436 magnetization Broyden mixing: rms(total) = 0.81250E+01 rms(broyden)= 0.81193E+01 rms(prec ) = 0.84365E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45958.05184550 -Hartree energ DENC = -76063.53299186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.81644371 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01175818 eigenvalues EBANDS = -7123.48999490 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -956.08302296 eV energy without entropy = -956.09478114 energy(sigma->0) = -956.08694235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1080348E+03 (-0.4709118E+02) number of electron 559.9999934 magnetization augmentation part 42.2391339 magnetization Broyden mixing: rms(total) = 0.37634E+01 rms(broyden)= 0.37611E+01 rms(prec ) = 0.37961E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1346 1.1346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45958.05184550 -Hartree energ DENC = -77368.47734356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.78214174 PAW double counting = 45917.93342239 -45521.29635667 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -5770.77066664 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -848.04819044 eV energy without entropy = -848.05978625 energy(sigma->0) = -848.05205571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4635735E+00 (-0.1438602E+01) number of electron 559.9999935 magnetization augmentation part 41.5609861 magnetization Broyden mixing: rms(total) = 0.14622E+01 rms(broyden)= 0.14620E+01 rms(prec ) = 0.14902E+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 = 45958.05184550 -Hartree energ DENC = -77576.65081265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.93247510 PAW double counting = 65582.59715290 -65185.62541086 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5573.61863378 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.58461695 eV energy without entropy = -847.59621279 energy(sigma->0) = -847.58848223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.3370085E+00 (-0.9609796E-01) number of electron 559.9999935 magnetization augmentation part 41.7744982 magnetization Broyden mixing: rms(total) = 0.59234E+00 rms(broyden)= 0.59232E+00 rms(prec ) = 0.60962E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5574 1.0863 1.0863 2.4996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45958.05184550 -Hartree energ DENC = -77673.85056060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.91236539 PAW double counting = 75645.08385237 -75248.16644770 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5480.00743020 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.24760841 eV energy without entropy = -847.25920425 energy(sigma->0) = -847.25147369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4591873E-01 (-0.4108074E-01) number of electron 559.9999935 magnetization augmentation part 41.6994797 magnetization Broyden mixing: rms(total) = 0.85616E-01 rms(broyden)= 0.85572E-01 rms(prec ) = 0.96195E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4997 2.5226 1.0367 1.0367 1.4026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45958.05184550 -Hartree energ DENC = -77797.95357763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.82065238 PAW double counting = 83478.24804338 -83081.90352722 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5361.19389292 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20168968 eV energy without entropy = -847.21328552 energy(sigma->0) = -847.20555496 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.6497364E-02 (-0.7011188E-02) number of electron 559.9999935 magnetization augmentation part 41.6568142 magnetization Broyden mixing: rms(total) = 0.59048E-01 rms(broyden)= 0.59019E-01 rms(prec ) = 0.67300E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3856 2.5557 1.6617 1.0259 1.0259 0.6588 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45958.05184550 -Hartree energ DENC = -77821.14974009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.37665047 PAW double counting = 83051.15654470 -82654.77581645 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5338.59643801 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20818704 eV energy without entropy = -847.21978289 energy(sigma->0) = -847.21205233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.1372247E-03 (-0.6428095E-03) number of electron 559.9999935 magnetization augmentation part 41.6701183 magnetization Broyden mixing: rms(total) = 0.33124E-01 rms(broyden)= 0.33121E-01 rms(prec ) = 0.42031E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4784 2.5012 2.2710 1.0293 1.0293 1.0197 1.0197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45958.05184550 -Hartree energ DENC = -77831.96981522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.48135554 PAW double counting = 82835.65976857 -82439.19691235 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5327.96305870 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20804982 eV energy without entropy = -847.21964566 energy(sigma->0) = -847.21191510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.1507056E-02 (-0.7029027E-03) number of electron 559.9999935 magnetization augmentation part 41.6707188 magnetization Broyden mixing: rms(total) = 0.11655E-01 rms(broyden)= 0.11643E-01 rms(prec ) = 0.20710E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5069 2.9654 2.5197 1.1496 1.1496 0.9059 0.9291 0.9291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45958.05184550 -Hartree energ DENC = -77849.10276596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.62229696 PAW double counting = 82511.07577637 -82114.54519834 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5311.04027824 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20955688 eV energy without entropy = -847.22115272 energy(sigma->0) = -847.21342216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.3440244E-02 (-0.4390770E-03) number of electron 559.9999935 magnetization augmentation part 41.6758367 magnetization Broyden mixing: rms(total) = 0.13460E-01 rms(broyden)= 0.13454E-01 rms(prec ) = 0.17552E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5037 3.1357 2.5399 1.1446 1.1446 1.1489 1.1489 0.8834 0.8834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45958.05184550 -Hartree energ DENC = -77861.64192939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.69275937 PAW double counting = 82417.84877813 -82021.27087454 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5298.62234302 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21299712 eV energy without entropy = -847.22459296 energy(sigma->0) = -847.21686240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.3974958E-02 (-0.2762187E-03) number of electron 559.9999935 magnetization augmentation part 41.6749703 magnetization Broyden mixing: rms(total) = 0.93789E-02 rms(broyden)= 0.93707E-02 rms(prec ) = 0.12247E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6048 3.5055 2.4364 2.2503 1.1412 1.1412 0.8964 1.0306 1.0207 1.0207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45958.05184550 -Hartree energ DENC = -77868.80877701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.71884442 PAW double counting = 82466.96528728 -82070.38802723 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5291.48491187 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21697208 eV energy without entropy = -847.22856792 energy(sigma->0) = -847.22083736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.4954009E-02 (-0.1250705E-03) number of electron 559.9999935 magnetization augmentation part 41.6729715 magnetization Broyden mixing: rms(total) = 0.36822E-02 rms(broyden)= 0.36760E-02 rms(prec ) = 0.54056E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7185 4.8607 2.7782 2.4843 1.0792 1.0792 1.0874 1.0874 0.9259 0.9259 0.8772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45958.05184550 -Hartree energ DENC = -77877.49994939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75274172 PAW double counting = 82567.85502420 -82171.28576467 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5282.82459028 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22192609 eV energy without entropy = -847.23352193 energy(sigma->0) = -847.22579137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.2156383E-02 (-0.3966338E-04) number of electron 559.9999935 magnetization augmentation part 41.6716936 magnetization Broyden mixing: rms(total) = 0.36938E-02 rms(broyden)= 0.36925E-02 rms(prec ) = 0.43487E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7138 5.3431 2.8268 2.4693 1.0216 1.0216 1.2027 1.0223 1.0223 1.1155 0.9579 0.8487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45958.05184550 -Hartree energ DENC = -77881.49410839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75729854 PAW double counting = 82581.27356248 -82184.70828690 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5278.83316053 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22408247 eV energy without entropy = -847.23567832 energy(sigma->0) = -847.22794775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1033087E-02 (-0.1986304E-04) number of electron 559.9999935 magnetization augmentation part 41.6719025 magnetization Broyden mixing: rms(total) = 0.25318E-02 rms(broyden)= 0.25302E-02 rms(prec ) = 0.29992E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7280 5.6610 2.8281 2.4575 1.3407 1.3407 1.2655 1.0547 1.0547 0.8759 0.8759 0.9904 0.9904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45958.05184550 -Hartree energ DENC = -77882.53214953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75220614 PAW double counting = 82565.66349037 -82169.09875637 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5277.79051850 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22511556 eV energy without entropy = -847.23671140 energy(sigma->0) = -847.22898084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2346 total energy-change (2. order) :-0.7280496E-03 (-0.2744757E-05) number of electron 559.9999935 magnetization augmentation part 41.6721404 magnetization Broyden mixing: rms(total) = 0.13534E-02 rms(broyden)= 0.13532E-02 rms(prec ) = 0.17225E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8746 6.9191 3.2502 2.5435 2.4767 0.9661 0.9661 1.1733 1.1733 1.0469 1.0469 0.8644 0.9716 0.9716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45958.05184550 -Hartree energ DENC = -77883.21311351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74914369 PAW double counting = 82555.12867827 -82158.56479560 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5277.10636880 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22584361 eV energy without entropy = -847.23743945 energy(sigma->0) = -847.22970889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2724 total energy-change (2. order) :-0.5591950E-03 (-0.4220896E-05) number of electron 559.9999935 magnetization augmentation part 41.6724860 magnetization Broyden mixing: rms(total) = 0.73366E-03 rms(broyden)= 0.73291E-03 rms(prec ) = 0.87575E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8599 7.1024 3.4180 2.6106 2.4812 1.2467 1.2467 0.9855 0.9855 1.0280 1.0280 0.8677 0.8677 1.0854 1.0854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45958.05184550 -Hartree energ DENC = -77883.92514708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74643008 PAW double counting = 82547.89518126 -82151.33206211 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5276.39141729 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22640280 eV energy without entropy = -847.23799865 energy(sigma->0) = -847.23026808 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.9211936E-04 (-0.3229256E-05) number of electron 559.9999935 magnetization augmentation part 41.6721943 magnetization Broyden mixing: rms(total) = 0.68913E-03 rms(broyden)= 0.68797E-03 rms(prec ) = 0.76475E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8164 7.3400 3.5373 2.7972 2.4779 1.2527 1.2527 0.9810 0.9810 1.1250 1.1250 0.9195 0.9195 0.9408 0.7979 0.7979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45958.05184550 -Hartree energ DENC = -77884.05495936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74932801 PAW double counting = 82549.67708937 -82153.11372121 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5276.26484407 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22649492 eV energy without entropy = -847.23809077 energy(sigma->0) = -847.23036020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.3290679E-04 (-0.3337689E-06) number of electron 559.9999935 magnetization augmentation part 41.6723502 magnetization Broyden mixing: rms(total) = 0.59204E-03 rms(broyden)= 0.59200E-03 rms(prec ) = 0.64124E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8191 7.3940 3.7395 2.8069 2.4483 1.6061 1.2557 1.2557 1.0504 1.0504 0.8624 0.9053 0.9053 0.9771 0.9771 0.9358 0.9358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45958.05184550 -Hartree energ DENC = -77884.09970753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74895581 PAW double counting = 82548.98647520 -82152.42204981 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5276.22081383 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22652783 eV energy without entropy = -847.23812367 energy(sigma->0) = -847.23039311 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.2024094E-04 (-0.2065458E-06) number of electron 559.9999935 magnetization augmentation part 41.6723848 magnetization Broyden mixing: rms(total) = 0.27478E-03 rms(broyden)= 0.27467E-03 rms(prec ) = 0.31089E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9017 7.8141 4.6811 2.9282 2.4972 2.2137 1.2454 1.2454 0.9857 0.9857 0.9685 0.9685 1.0124 1.0124 1.0238 1.0238 0.8614 0.8614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45958.05184550 -Hartree energ DENC = -77884.14108909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74955197 PAW double counting = 82551.20365584 -82154.63870544 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5276.18057368 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22654807 eV energy without entropy = -847.23814391 energy(sigma->0) = -847.23041335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.8997464E-05 (-0.1635459E-06) number of electron 559.9999935 magnetization augmentation part 41.6723848 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45958.05184550 -Hartree energ DENC = -77884.20608298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75020401 PAW double counting = 82551.69041426 -82155.12517722 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5276.11652748 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22655707 eV energy without entropy = -847.23815291 energy(sigma->0) = -847.23042235 -------------------------------------------------------------------------------------------------------- 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 -90.3112 2 -90.2982 3 -90.2516 4 -89.9465 5 -90.0573 6 -90.2157 7 -90.4193 8 -90.1693 9 -90.2358 10 -90.2155 11 -89.9172 12 -90.4429 13 -90.2024 14 -90.3711 15 -90.4592 16 -90.2795 17 -91.1985 18 -89.9631 19 -90.4013 20 -90.1873 21 -90.4762 22 -90.2404 23 -90.1664 24 -90.6523 25 -89.9404 26 -90.5908 27 -90.1805 28 -91.1903 29 -90.7823 30 -90.7176 31 -90.5077 32 -75.4316 33 -76.3286 34 -76.1479 35 -76.0032 36 -76.4470 37 -76.1213 38 -76.1382 39 -75.9607 40 -76.0558 41 -76.2325 42 -76.0632 43 -75.7019 44 -76.1959 45 -76.3148 46 -76.1970 47 -76.7584 48 -75.4611 49 -75.9597 50 -76.0969 51 -76.2006 52 -76.4110 53 -76.1911 54 -76.1558 55 -76.2297 56 -76.0424 57 -76.3565 58 -76.0422 59 -76.3627 60 -76.1116 61 -76.0635 62 -76.5015 63 -75.4639 64 -76.5205 65 -76.1302 66 -76.9444 67 -76.5030 68 -76.4328 69 -76.1119 70 -76.6045 71 -76.0658 72 -76.3703 73 -76.0510 74 -76.5532 75 -76.2735 76 -76.8068 77 -76.2904 78 -76.4075 79 -75.4911 80 -76.1096 81 -76.0828 82 -76.5188 83 -76.4836 84 -76.2459 85 -76.1561 86 -76.9537 87 -76.0404 88 -76.5320 89 -76.0326 90 -76.4892 91 -76.1751 92 -76.3018 93 -76.1853 94 -76.3204 95 -76.6282 96 -76.6117 97 -76.2934 98 -76.4022 99 -76.0689 100 -76.4598 101 -74.6884 102 -38.9193 103 -40.6560 104 -38.9547 105 -40.6036 106 -38.9373 107 -40.7090 108 -38.9663 109 -40.6860 110 -40.4972 111 -40.3170 112 -40.5628 113 -40.2904 114 -40.1752 115 -40.6982 116 -38.5693 117 -38.6040 E-fermi : -1.1928 XC(G=0): -6.1502 alpha+bet : -5.8974 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.4572 2.00000 2 -21.8836 2.00000 3 -21.8695 2.00000 4 -21.7393 2.00000 5 -21.6405 2.00000 6 -21.6173 2.00000 7 -21.5633 2.00000 8 -21.4786 2.00000 9 -21.4568 2.00000 10 -21.4075 2.00000 11 -21.3840 2.00000 12 -21.3605 2.00000 13 -21.3003 2.00000 14 -21.2435 2.00000 15 -21.1342 2.00000 16 -21.1069 2.00000 17 -21.0993 2.00000 18 -21.0816 2.00000 19 -21.0472 2.00000 20 -21.0163 2.00000 21 -20.9546 2.00000 22 -20.8832 2.00000 23 -20.8734 2.00000 24 -20.7876 2.00000 25 -20.7736 2.00000 26 -20.7414 2.00000 27 -20.6437 2.00000 28 -20.5732 2.00000 29 -20.5475 2.00000 30 -20.5066 2.00000 31 -20.4741 2.00000 32 -20.4154 2.00000 33 -20.3939 2.00000 34 -20.3624 2.00000 35 -20.3359 2.00000 36 -20.3267 2.00000 37 -20.3110 2.00000 38 -20.2599 2.00000 39 -20.1983 2.00000 40 -20.1641 2.00000 41 -20.1462 2.00000 42 -20.1331 2.00000 43 -20.1293 2.00000 44 -20.0792 2.00000 45 -20.0709 2.00000 46 -20.0429 2.00000 47 -20.0039 2.00000 48 -19.9764 2.00000 49 -19.9583 2.00000 50 -19.9446 2.00000 51 -19.9248 2.00000 52 -19.8999 2.00000 53 -19.8821 2.00000 54 -19.8564 2.00000 55 -19.8498 2.00000 56 -19.8101 2.00000 57 -19.8032 2.00000 58 -19.7764 2.00000 59 -19.7592 2.00000 60 -19.7335 2.00000 61 -19.7261 2.00000 62 -19.6956 2.00000 63 -19.6902 2.00000 64 -19.6765 2.00000 65 -19.6539 2.00000 66 -19.6473 2.00000 67 -19.5717 2.00000 68 -19.5398 2.00000 69 -19.4993 2.00000 70 -19.3193 2.00000 71 -11.7191 2.00000 72 -11.2896 2.00000 73 -11.1696 2.00000 74 -10.9795 2.00000 75 -10.9386 2.00000 76 -10.9089 2.00000 77 -10.8836 2.00000 78 -10.7778 2.00000 79 -10.7670 2.00000 80 -10.7384 2.00000 81 -10.4977 2.00000 82 -10.1073 2.00000 83 -10.0025 2.00000 84 -9.9860 2.00000 85 -9.9673 2.00000 86 -9.9494 2.00000 87 -9.9350 2.00000 88 -9.8771 2.00000 89 -9.8608 2.00000 90 -9.7220 2.00000 91 -9.6509 2.00000 92 -9.5436 2.00000 93 -9.1477 2.00000 94 -9.0754 2.00000 95 -8.9744 2.00000 96 -8.9353 2.00000 97 -8.8625 2.00000 98 -8.8406 2.00000 99 -8.8183 2.00000 100 -8.7498 2.00000 101 -8.7257 2.00000 102 -8.6460 2.00000 103 -8.5941 2.00000 104 -8.5159 2.00000 105 -8.4731 2.00000 106 -8.3942 2.00000 107 -8.3040 2.00000 108 -8.2416 2.00000 109 -8.1589 2.00000 110 -8.1290 2.00000 111 -8.1140 2.00000 112 -8.0365 2.00000 113 -8.0193 2.00000 114 -7.9904 2.00000 115 -7.9782 2.00000 116 -7.9634 2.00000 117 -7.9402 2.00000 118 -7.9182 2.00000 119 -7.8862 2.00000 120 -7.8806 2.00000 121 -7.8693 2.00000 122 -7.8365 2.00000 123 -7.8120 2.00000 124 -7.7761 2.00000 125 -7.7256 2.00000 126 -7.6942 2.00000 127 -7.6757 2.00000 128 -7.6373 2.00000 129 -7.5995 2.00000 130 -7.5445 2.00000 131 -7.5309 2.00000 132 -7.4802 2.00000 133 -7.4695 2.00000 134 -7.4227 2.00000 135 -7.4154 2.00000 136 -7.3640 2.00000 137 -7.2738 2.00000 138 -7.2463 2.00000 139 -7.1563 2.00000 140 -7.0670 2.00000 141 -6.9512 2.00000 142 -6.6872 2.00000 143 -6.2447 2.00000 144 -6.0253 2.00000 145 -5.9598 2.00000 146 -5.8109 2.00000 147 -5.7524 2.00000 148 -5.7473 2.00000 149 -5.6866 2.00000 150 -5.6645 2.00000 151 -5.6294 2.00000 152 -5.6164 2.00000 153 -5.5624 2.00000 154 -5.5246 2.00000 155 -5.5022 2.00000 156 -5.4727 2.00000 157 -5.4521 2.00000 158 -5.4398 2.00000 159 -5.3981 2.00000 160 -5.3878 2.00000 161 -5.3826 2.00000 162 -5.3615 2.00000 163 -5.3505 2.00000 164 -5.3126 2.00000 165 -5.2446 2.00000 166 -5.2376 2.00000 167 -5.2071 2.00000 168 -5.1759 2.00000 169 -5.1014 2.00000 170 -5.0639 2.00000 171 -5.0485 2.00000 172 -5.0336 2.00000 173 -5.0168 2.00000 174 -4.9941 2.00000 175 -4.9812 2.00000 176 -4.9417 2.00000 177 -4.9183 2.00000 178 -4.8991 2.00000 179 -4.8669 2.00000 180 -4.8524 2.00000 181 -4.8339 2.00000 182 -4.8253 2.00000 183 -4.8100 2.00000 184 -4.7956 2.00000 185 -4.7374 2.00000 186 -4.7229 2.00000 187 -4.7023 2.00000 188 -4.6955 2.00000 189 -4.6842 2.00000 190 -4.6731 2.00000 191 -4.6341 2.00000 192 -4.6043 2.00000 193 -4.5813 2.00000 194 -4.5774 2.00000 195 -4.5333 2.00000 196 -4.5074 2.00000 197 -4.4948 2.00000 198 -4.4630 2.00000 199 -4.4419 2.00000 200 -4.4298 2.00000 201 -4.3938 2.00000 202 -4.3920 2.00000 203 -4.3528 2.00000 204 -4.3344 2.00000 205 -4.3167 2.00000 206 -4.2917 2.00000 207 -4.2795 2.00000 208 -4.2553 2.00000 209 -4.2453 2.00000 210 -4.2129 2.00000 211 -4.1868 2.00000 212 -4.1660 2.00000 213 -4.1346 2.00000 214 -4.1058 2.00000 215 -4.0771 2.00000 216 -4.0552 2.00000 217 -4.0190 2.00000 218 -3.9750 2.00000 219 -3.9673 2.00000 220 -3.9416 2.00000 221 -3.9133 2.00000 222 -3.9006 2.00000 223 -3.8629 2.00000 224 -3.8591 2.00000 225 -3.8468 2.00000 226 -3.8203 2.00000 227 -3.8027 2.00000 228 -3.7786 2.00000 229 -3.7422 2.00000 230 -3.7309 2.00000 231 -3.7091 2.00000 232 -3.6930 2.00000 233 -3.6724 2.00000 234 -3.6517 2.00000 235 -3.6074 2.00000 236 -3.6008 2.00000 237 -3.5744 2.00000 238 -3.5580 2.00000 239 -3.5403 2.00000 240 -3.4953 2.00000 241 -3.4739 2.00000 242 -3.4619 2.00000 243 -3.4354 2.00000 244 -3.4196 2.00000 245 -3.3907 2.00000 246 -3.3842 2.00000 247 -3.3422 2.00000 248 -3.3292 2.00000 249 -3.3098 2.00000 250 -3.2869 2.00000 251 -3.2690 2.00000 252 -3.2576 2.00000 253 -3.2391 2.00000 254 -3.2146 2.00000 255 -3.1962 2.00000 256 -3.1704 2.00000 257 -3.1458 2.00000 258 -3.1299 2.00000 259 -3.0989 2.00000 260 -3.0800 2.00000 261 -3.0752 2.00000 262 -3.0518 2.00000 263 -3.0284 2.00000 264 -3.0057 2.00000 265 -2.9971 2.00000 266 -2.9849 2.00000 267 -2.9654 2.00000 268 -2.9466 2.00000 269 -2.8685 2.00000 270 -2.8393 2.00000 271 -2.8043 2.00000 272 -2.7511 2.00000 273 -2.7189 2.00000 274 -2.6886 2.00000 275 -2.6519 2.00000 276 -2.5550 2.00000 277 -2.4964 2.00000 278 -2.4528 2.00000 279 -2.4186 2.00000 280 -1.3612 1.99990 281 2.5514 -0.00000 282 3.1399 -0.00000 283 3.6273 -0.00000 284 4.0194 -0.00000 285 4.3779 0.00000 286 4.4684 0.00000 287 4.4985 0.00000 288 4.5667 0.00000 289 4.6168 0.00000 290 4.8068 0.00000 291 4.8394 0.00000 292 5.1046 0.00000 293 5.1612 0.00000 294 5.1931 0.00000 295 5.2409 0.00000 296 5.2894 0.00000 297 5.3672 0.00000 298 5.3771 0.00000 299 5.4484 0.00000 300 5.4844 0.00000 301 5.5890 0.00000 302 5.6396 0.00000 303 5.7105 0.00000 304 5.7156 0.00000 305 5.8517 0.00000 306 5.9097 0.00000 307 5.9936 0.00000 308 6.0341 0.00000 309 6.0880 0.00000 310 6.1196 0.00000 311 6.1900 0.00000 312 6.2233 0.00000 313 6.2530 0.00000 314 6.2695 0.00000 315 6.3386 0.00000 316 6.3478 0.00000 317 6.3634 0.00000 318 6.4107 0.00000 319 6.4522 0.00000 320 6.5122 0.00000 321 6.5476 0.00000 322 6.5567 0.00000 323 6.5810 0.00000 324 6.5912 0.00000 325 6.6331 0.00000 326 6.6551 0.00000 327 6.6644 0.00000 328 6.7441 0.00000 329 6.7663 0.00000 330 6.8016 0.00000 331 6.8279 0.00000 332 6.8449 0.00000 333 6.8565 0.00000 334 6.8771 0.00000 335 6.8809 0.00000 336 6.9268 0.00000 337 6.9915 0.00000 338 6.9968 0.00000 339 7.0342 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -22.4400 2.00000 2 -21.9586 2.00000 3 -21.8029 2.00000 4 -21.7024 2.00000 5 -21.6919 2.00000 6 -21.5951 2.00000 7 -21.5491 2.00000 8 -21.5094 2.00000 9 -21.4295 2.00000 10 -21.3829 2.00000 11 -21.3542 2.00000 12 -21.3138 2.00000 13 -21.2946 2.00000 14 -21.2861 2.00000 15 -21.2567 2.00000 16 -21.2356 2.00000 17 -21.2028 2.00000 18 -21.1753 2.00000 19 -20.9846 2.00000 20 -20.9649 2.00000 21 -20.8538 2.00000 22 -20.8234 2.00000 23 -20.8162 2.00000 24 -20.7785 2.00000 25 -20.7075 2.00000 26 -20.6770 2.00000 27 -20.6468 2.00000 28 -20.6014 2.00000 29 -20.5857 2.00000 30 -20.5389 2.00000 31 -20.4690 2.00000 32 -20.4309 2.00000 33 -20.4172 2.00000 34 -20.3600 2.00000 35 -20.3142 2.00000 36 -20.2912 2.00000 37 -20.2388 2.00000 38 -20.2318 2.00000 39 -20.2071 2.00000 40 -20.1970 2.00000 41 -20.1661 2.00000 42 -20.1297 2.00000 43 -20.1073 2.00000 44 -20.0778 2.00000 45 -20.0338 2.00000 46 -20.0197 2.00000 47 -20.0115 2.00000 48 -19.9857 2.00000 49 -19.9709 2.00000 50 -19.9651 2.00000 51 -19.9269 2.00000 52 -19.9155 2.00000 53 -19.8827 2.00000 54 -19.8710 2.00000 55 -19.8489 2.00000 56 -19.8183 2.00000 57 -19.8098 2.00000 58 -19.7692 2.00000 59 -19.7557 2.00000 60 -19.7441 2.00000 61 -19.7316 2.00000 62 -19.7252 2.00000 63 -19.7203 2.00000 64 -19.6955 2.00000 65 -19.6641 2.00000 66 -19.6427 2.00000 67 -19.5627 2.00000 68 -19.5385 2.00000 69 -19.4992 2.00000 70 -19.3194 2.00000 71 -11.5064 2.00000 72 -11.3842 2.00000 73 -11.2095 2.00000 74 -11.0728 2.00000 75 -10.9906 2.00000 76 -10.9070 2.00000 77 -10.7007 2.00000 78 -10.6522 2.00000 79 -10.6014 2.00000 80 -10.5794 2.00000 81 -10.5680 2.00000 82 -10.5105 2.00000 83 -10.4257 2.00000 84 -10.3472 2.00000 85 -10.0248 2.00000 86 -9.9583 2.00000 87 -9.8730 2.00000 88 -9.7787 2.00000 89 -9.6545 2.00000 90 -9.3340 2.00000 91 -9.2677 2.00000 92 -9.2170 2.00000 93 -9.1845 2.00000 94 -9.1611 2.00000 95 -9.1432 2.00000 96 -9.1129 2.00000 97 -9.0746 2.00000 98 -8.9464 2.00000 99 -8.8389 2.00000 100 -8.7783 2.00000 101 -8.7342 2.00000 102 -8.6706 2.00000 103 -8.5996 2.00000 104 -8.5408 2.00000 105 -8.4723 2.00000 106 -8.3559 2.00000 107 -8.2485 2.00000 108 -8.2450 2.00000 109 -8.1492 2.00000 110 -8.1022 2.00000 111 -8.0822 2.00000 112 -8.0293 2.00000 113 -8.0267 2.00000 114 -8.0143 2.00000 115 -7.9881 2.00000 116 -7.9554 2.00000 117 -7.9168 2.00000 118 -7.9073 2.00000 119 -7.8719 2.00000 120 -7.8593 2.00000 121 -7.8276 2.00000 122 -7.8040 2.00000 123 -7.7748 2.00000 124 -7.7415 2.00000 125 -7.7259 2.00000 126 -7.7146 2.00000 127 -7.6949 2.00000 128 -7.6588 2.00000 129 -7.6387 2.00000 130 -7.5685 2.00000 131 -7.5598 2.00000 132 -7.5036 2.00000 133 -7.4565 2.00000 134 -7.4299 2.00000 135 -7.4232 2.00000 136 -7.4070 2.00000 137 -7.3295 2.00000 138 -7.2024 2.00000 139 -7.1395 2.00000 140 -7.0669 2.00000 141 -6.9385 2.00000 142 -6.7252 2.00000 143 -6.1716 2.00000 144 -6.0413 2.00000 145 -5.9417 2.00000 146 -5.8388 2.00000 147 -5.7688 2.00000 148 -5.7223 2.00000 149 -5.6968 2.00000 150 -5.6830 2.00000 151 -5.6531 2.00000 152 -5.6193 2.00000 153 -5.5599 2.00000 154 -5.5400 2.00000 155 -5.5098 2.00000 156 -5.4722 2.00000 157 -5.4407 2.00000 158 -5.3824 2.00000 159 -5.3544 2.00000 160 -5.3462 2.00000 161 -5.3270 2.00000 162 -5.3217 2.00000 163 -5.2907 2.00000 164 -5.2477 2.00000 165 -5.2436 2.00000 166 -5.2071 2.00000 167 -5.1878 2.00000 168 -5.1743 2.00000 169 -5.1338 2.00000 170 -5.1200 2.00000 171 -5.1188 2.00000 172 -5.0679 2.00000 173 -5.0594 2.00000 174 -5.0381 2.00000 175 -5.0067 2.00000 176 -4.9920 2.00000 177 -4.9779 2.00000 178 -4.9526 2.00000 179 -4.9192 2.00000 180 -4.8738 2.00000 181 -4.8441 2.00000 182 -4.8382 2.00000 183 -4.8127 2.00000 184 -4.7657 2.00000 185 -4.7537 2.00000 186 -4.7350 2.00000 187 -4.6836 2.00000 188 -4.6768 2.00000 189 -4.6463 2.00000 190 -4.6224 2.00000 191 -4.5987 2.00000 192 -4.5788 2.00000 193 -4.5356 2.00000 194 -4.5186 2.00000 195 -4.5084 2.00000 196 -4.4910 2.00000 197 -4.4744 2.00000 198 -4.4649 2.00000 199 -4.4419 2.00000 200 -4.4279 2.00000 201 -4.3896 2.00000 202 -4.3659 2.00000 203 -4.3574 2.00000 204 -4.3370 2.00000 205 -4.3026 2.00000 206 -4.2875 2.00000 207 -4.2613 2.00000 208 -4.2309 2.00000 209 -4.2254 2.00000 210 -4.2148 2.00000 211 -4.1634 2.00000 212 -4.1524 2.00000 213 -4.1269 2.00000 214 -4.1111 2.00000 215 -4.0849 2.00000 216 -4.0701 2.00000 217 -4.0619 2.00000 218 -4.0539 2.00000 219 -3.9732 2.00000 220 -3.9503 2.00000 221 -3.9104 2.00000 222 -3.8733 2.00000 223 -3.8613 2.00000 224 -3.8549 2.00000 225 -3.8404 2.00000 226 -3.8230 2.00000 227 -3.8154 2.00000 228 -3.8097 2.00000 229 -3.7846 2.00000 230 -3.7367 2.00000 231 -3.7294 2.00000 232 -3.7145 2.00000 233 -3.6740 2.00000 234 -3.6710 2.00000 235 -3.6503 2.00000 236 -3.6224 2.00000 237 -3.5997 2.00000 238 -3.5653 2.00000 239 -3.5385 2.00000 240 -3.5275 2.00000 241 -3.4901 2.00000 242 -3.4524 2.00000 243 -3.4345 2.00000 244 -3.3869 2.00000 245 -3.3687 2.00000 246 -3.3455 2.00000 247 -3.3323 2.00000 248 -3.3268 2.00000 249 -3.2936 2.00000 250 -3.2852 2.00000 251 -3.2707 2.00000 252 -3.2600 2.00000 253 -3.2392 2.00000 254 -3.2073 2.00000 255 -3.1701 2.00000 256 -3.1654 2.00000 257 -3.1323 2.00000 258 -3.1101 2.00000 259 -3.0899 2.00000 260 -3.0778 2.00000 261 -3.0680 2.00000 262 -3.0569 2.00000 263 -3.0385 2.00000 264 -3.0098 2.00000 265 -2.9884 2.00000 266 -2.9779 2.00000 267 -2.9532 2.00000 268 -2.9240 2.00000 269 -2.8776 2.00000 270 -2.8741 2.00000 271 -2.8042 2.00000 272 -2.7912 2.00000 273 -2.7317 2.00000 274 -2.6518 2.00000 275 -2.6266 2.00000 276 -2.5784 2.00000 277 -2.5091 2.00000 278 -2.4607 2.00000 279 -2.4579 2.00000 280 -1.3610 1.99953 281 2.8411 -0.00000 282 3.5660 -0.00000 283 3.6646 -0.00000 284 3.7292 -0.00000 285 3.9770 -0.00000 286 4.1812 0.00000 287 4.3353 0.00000 288 4.7489 0.00000 289 4.7627 0.00000 290 4.7762 0.00000 291 4.8325 0.00000 292 4.8649 0.00000 293 4.9182 0.00000 294 5.0912 0.00000 295 5.1584 0.00000 296 5.3197 0.00000 297 5.3772 0.00000 298 5.4492 0.00000 299 5.5519 0.00000 300 5.6296 0.00000 301 5.6722 0.00000 302 5.7303 0.00000 303 5.7711 0.00000 304 5.7866 0.00000 305 5.8132 0.00000 306 5.8896 0.00000 307 5.9879 0.00000 308 6.0665 0.00000 309 6.1004 0.00000 310 6.1348 0.00000 311 6.1586 0.00000 312 6.1850 0.00000 313 6.2569 0.00000 314 6.2958 0.00000 315 6.3036 0.00000 316 6.3708 0.00000 317 6.4103 0.00000 318 6.4399 0.00000 319 6.5069 0.00000 320 6.5329 0.00000 321 6.5535 0.00000 322 6.5928 0.00000 323 6.6211 0.00000 324 6.6569 0.00000 325 6.6661 0.00000 326 6.7140 0.00000 327 6.7435 0.00000 328 6.7621 0.00000 329 6.7910 0.00000 330 6.8163 0.00000 331 6.8292 0.00000 332 6.8560 0.00000 333 6.8674 0.00000 334 6.9074 0.00000 335 6.9331 0.00000 336 6.9523 0.00000 337 6.9726 0.00000 338 7.0023 0.00000 339 7.0425 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -22.4458 2.00000 2 -21.8868 2.00000 3 -21.8380 2.00000 4 -21.7516 2.00000 5 -21.7100 2.00000 6 -21.5689 2.00000 7 -21.5472 2.00000 8 -21.4919 2.00000 9 -21.4565 2.00000 10 -21.3608 2.00000 11 -21.3596 2.00000 12 -21.3378 2.00000 13 -21.2971 2.00000 14 -21.2855 2.00000 15 -21.2520 2.00000 16 -21.2255 2.00000 17 -21.1994 2.00000 18 -21.1071 2.00000 19 -20.9988 2.00000 20 -20.9758 2.00000 21 -20.8949 2.00000 22 -20.8697 2.00000 23 -20.7931 2.00000 24 -20.7679 2.00000 25 -20.7309 2.00000 26 -20.6860 2.00000 27 -20.6358 2.00000 28 -20.5885 2.00000 29 -20.5699 2.00000 30 -20.5335 2.00000 31 -20.4835 2.00000 32 -20.4629 2.00000 33 -20.4032 2.00000 34 -20.3604 2.00000 35 -20.3176 2.00000 36 -20.2694 2.00000 37 -20.2392 2.00000 38 -20.2306 2.00000 39 -20.2222 2.00000 40 -20.2069 2.00000 41 -20.1756 2.00000 42 -20.1272 2.00000 43 -20.0927 2.00000 44 -20.0473 2.00000 45 -20.0366 2.00000 46 -20.0276 2.00000 47 -20.0012 2.00000 48 -19.9732 2.00000 49 -19.9426 2.00000 50 -19.9388 2.00000 51 -19.9065 2.00000 52 -19.8959 2.00000 53 -19.8842 2.00000 54 -19.8661 2.00000 55 -19.8461 2.00000 56 -19.8414 2.00000 57 -19.8234 2.00000 58 -19.7853 2.00000 59 -19.7714 2.00000 60 -19.7659 2.00000 61 -19.7598 2.00000 62 -19.7414 2.00000 63 -19.6828 2.00000 64 -19.6593 2.00000 65 -19.6452 2.00000 66 -19.6226 2.00000 67 -19.6132 2.00000 68 -19.5840 2.00000 69 -19.4882 2.00000 70 -19.3195 2.00000 71 -11.5391 2.00000 72 -11.4355 2.00000 73 -11.2143 2.00000 74 -11.0494 2.00000 75 -10.8860 2.00000 76 -10.8662 2.00000 77 -10.7492 2.00000 78 -10.6641 2.00000 79 -10.5971 2.00000 80 -10.5224 2.00000 81 -10.5149 2.00000 82 -10.5006 2.00000 83 -10.4694 2.00000 84 -10.4510 2.00000 85 -9.9975 2.00000 86 -9.9419 2.00000 87 -9.9120 2.00000 88 -9.8612 2.00000 89 -9.4229 2.00000 90 -9.3464 2.00000 91 -9.3270 2.00000 92 -9.2643 2.00000 93 -9.2111 2.00000 94 -9.1811 2.00000 95 -9.1249 2.00000 96 -9.1056 2.00000 97 -9.0880 2.00000 98 -8.9254 2.00000 99 -8.8651 2.00000 100 -8.7240 2.00000 101 -8.6191 2.00000 102 -8.5595 2.00000 103 -8.4775 2.00000 104 -8.4594 2.00000 105 -8.4230 2.00000 106 -8.3928 2.00000 107 -8.3714 2.00000 108 -8.3605 2.00000 109 -8.3060 2.00000 110 -8.2113 2.00000 111 -8.1725 2.00000 112 -8.1273 2.00000 113 -8.0711 2.00000 114 -8.0188 2.00000 115 -7.9704 2.00000 116 -7.9413 2.00000 117 -7.9195 2.00000 118 -7.8756 2.00000 119 -7.8514 2.00000 120 -7.8370 2.00000 121 -7.8191 2.00000 122 -7.7930 2.00000 123 -7.7659 2.00000 124 -7.7449 2.00000 125 -7.7224 2.00000 126 -7.7162 2.00000 127 -7.6756 2.00000 128 -7.6431 2.00000 129 -7.6082 2.00000 130 -7.6007 2.00000 131 -7.5830 2.00000 132 -7.5144 2.00000 133 -7.4920 2.00000 134 -7.4182 2.00000 135 -7.3817 2.00000 136 -7.3617 2.00000 137 -7.3485 2.00000 138 -7.2469 2.00000 139 -7.1521 2.00000 140 -7.0663 2.00000 141 -6.9633 2.00000 142 -6.6802 2.00000 143 -6.1984 2.00000 144 -6.0402 2.00000 145 -5.9598 2.00000 146 -5.8810 2.00000 147 -5.7645 2.00000 148 -5.6786 2.00000 149 -5.6433 2.00000 150 -5.5995 2.00000 151 -5.5910 2.00000 152 -5.5714 2.00000 153 -5.5477 2.00000 154 -5.5344 2.00000 155 -5.5012 2.00000 156 -5.4756 2.00000 157 -5.4513 2.00000 158 -5.4154 2.00000 159 -5.4010 2.00000 160 -5.3851 2.00000 161 -5.3495 2.00000 162 -5.3207 2.00000 163 -5.3004 2.00000 164 -5.2482 2.00000 165 -5.2085 2.00000 166 -5.1807 2.00000 167 -5.1711 2.00000 168 -5.1490 2.00000 169 -5.1350 2.00000 170 -5.1038 2.00000 171 -5.0767 2.00000 172 -5.0616 2.00000 173 -5.0370 2.00000 174 -5.0160 2.00000 175 -4.9978 2.00000 176 -4.9614 2.00000 177 -4.9385 2.00000 178 -4.9254 2.00000 179 -4.9023 2.00000 180 -4.8582 2.00000 181 -4.8424 2.00000 182 -4.8099 2.00000 183 -4.7989 2.00000 184 -4.7782 2.00000 185 -4.7603 2.00000 186 -4.7437 2.00000 187 -4.7236 2.00000 188 -4.7050 2.00000 189 -4.6850 2.00000 190 -4.6740 2.00000 191 -4.6366 2.00000 192 -4.6351 2.00000 193 -4.5940 2.00000 194 -4.5719 2.00000 195 -4.5477 2.00000 196 -4.5155 2.00000 197 -4.4898 2.00000 198 -4.4683 2.00000 199 -4.4472 2.00000 200 -4.4100 2.00000 201 -4.3762 2.00000 202 -4.3561 2.00000 203 -4.3381 2.00000 204 -4.3214 2.00000 205 -4.2884 2.00000 206 -4.2602 2.00000 207 -4.2373 2.00000 208 -4.2094 2.00000 209 -4.1962 2.00000 210 -4.1603 2.00000 211 -4.1519 2.00000 212 -4.1290 2.00000 213 -4.1224 2.00000 214 -4.0951 2.00000 215 -4.0669 2.00000 216 -4.0567 2.00000 217 -4.0378 2.00000 218 -4.0099 2.00000 219 -3.9968 2.00000 220 -3.9853 2.00000 221 -3.9759 2.00000 222 -3.9312 2.00000 223 -3.9271 2.00000 224 -3.9221 2.00000 225 -3.8823 2.00000 226 -3.8515 2.00000 227 -3.8321 2.00000 228 -3.7926 2.00000 229 -3.7494 2.00000 230 -3.7244 2.00000 231 -3.6972 2.00000 232 -3.6897 2.00000 233 -3.6855 2.00000 234 -3.6604 2.00000 235 -3.6258 2.00000 236 -3.5966 2.00000 237 -3.5927 2.00000 238 -3.5784 2.00000 239 -3.5087 2.00000 240 -3.4796 2.00000 241 -3.4614 2.00000 242 -3.4425 2.00000 243 -3.4200 2.00000 244 -3.4087 2.00000 245 -3.4026 2.00000 246 -3.3368 2.00000 247 -3.3252 2.00000 248 -3.3178 2.00000 249 -3.2995 2.00000 250 -3.2683 2.00000 251 -3.2593 2.00000 252 -3.2585 2.00000 253 -3.2369 2.00000 254 -3.2088 2.00000 255 -3.1940 2.00000 256 -3.1736 2.00000 257 -3.1677 2.00000 258 -3.1332 2.00000 259 -3.1250 2.00000 260 -3.1005 2.00000 261 -3.0950 2.00000 262 -3.0685 2.00000 263 -3.0376 2.00000 264 -2.9930 2.00000 265 -2.9780 2.00000 266 -2.9511 2.00000 267 -2.9476 2.00000 268 -2.9159 2.00000 269 -2.8972 2.00000 270 -2.8738 2.00000 271 -2.8610 2.00000 272 -2.7753 2.00000 273 -2.7123 2.00000 274 -2.6700 2.00000 275 -2.6172 2.00000 276 -2.6066 2.00000 277 -2.4830 2.00000 278 -2.4746 2.00000 279 -2.4401 2.00000 280 -1.3615 2.00061 281 3.0275 -0.00000 282 3.3008 -0.00000 283 3.6282 -0.00000 284 3.6768 -0.00000 285 4.0801 -0.00000 286 4.1036 -0.00000 287 4.4289 0.00000 288 4.6494 0.00000 289 4.7640 0.00000 290 4.7804 0.00000 291 4.8085 0.00000 292 4.8336 0.00000 293 5.0595 0.00000 294 5.1405 0.00000 295 5.2454 0.00000 296 5.3054 0.00000 297 5.3785 0.00000 298 5.4834 0.00000 299 5.5316 0.00000 300 5.5896 0.00000 301 5.6541 0.00000 302 5.6664 0.00000 303 5.7474 0.00000 304 5.7980 0.00000 305 5.8819 0.00000 306 5.8993 0.00000 307 5.9341 0.00000 308 6.0016 0.00000 309 6.0297 0.00000 310 6.1065 0.00000 311 6.1905 0.00000 312 6.2549 0.00000 313 6.2853 0.00000 314 6.3176 0.00000 315 6.3863 0.00000 316 6.3981 0.00000 317 6.4185 0.00000 318 6.4600 0.00000 319 6.4667 0.00000 320 6.4867 0.00000 321 6.5282 0.00000 322 6.5343 0.00000 323 6.6135 0.00000 324 6.6374 0.00000 325 6.6564 0.00000 326 6.6723 0.00000 327 6.7293 0.00000 328 6.7597 0.00000 329 6.7795 0.00000 330 6.7959 0.00000 331 6.8055 0.00000 332 6.8356 0.00000 333 6.8492 0.00000 334 6.9374 0.00000 335 6.9418 0.00000 336 6.9827 0.00000 337 6.9943 0.00000 338 7.0258 0.00000 339 7.0530 0.00000 k-point 4 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -22.4297 2.00000 2 -21.9298 2.00000 3 -21.7959 2.00000 4 -21.7265 2.00000 5 -21.6665 2.00000 6 -21.6382 2.00000 7 -21.5571 2.00000 8 -21.4980 2.00000 9 -21.4721 2.00000 10 -21.4386 2.00000 11 -21.3842 2.00000 12 -21.3611 2.00000 13 -21.3002 2.00000 14 -21.2818 2.00000 15 -21.2166 2.00000 16 -21.1730 2.00000 17 -21.1401 2.00000 18 -21.0955 2.00000 19 -21.0618 2.00000 20 -20.9621 2.00000 21 -20.9419 2.00000 22 -20.9049 2.00000 23 -20.8095 2.00000 24 -20.7755 2.00000 25 -20.7131 2.00000 26 -20.6647 2.00000 27 -20.6348 2.00000 28 -20.5632 2.00000 29 -20.5144 2.00000 30 -20.4870 2.00000 31 -20.4499 2.00000 32 -20.4188 2.00000 33 -20.3992 2.00000 34 -20.3790 2.00000 35 -20.3519 2.00000 36 -20.3156 2.00000 37 -20.2388 2.00000 38 -20.2026 2.00000 39 -20.1697 2.00000 40 -20.1293 2.00000 41 -20.1090 2.00000 42 -20.1053 2.00000 43 -20.0896 2.00000 44 -20.0693 2.00000 45 -20.0580 2.00000 46 -20.0548 2.00000 47 -20.0230 2.00000 48 -19.9986 2.00000 49 -19.9770 2.00000 50 -19.9480 2.00000 51 -19.9339 2.00000 52 -19.9157 2.00000 53 -19.8832 2.00000 54 -19.8696 2.00000 55 -19.8498 2.00000 56 -19.8360 2.00000 57 -19.8256 2.00000 58 -19.7903 2.00000 59 -19.7712 2.00000 60 -19.7588 2.00000 61 -19.7475 2.00000 62 -19.7386 2.00000 63 -19.7342 2.00000 64 -19.7173 2.00000 65 -19.6326 2.00000 66 -19.6132 2.00000 67 -19.6070 2.00000 68 -19.5818 2.00000 69 -19.4875 2.00000 70 -19.3194 2.00000 71 -11.3894 2.00000 72 -11.2155 2.00000 73 -11.1565 2.00000 74 -11.0953 2.00000 75 -11.0645 2.00000 76 -10.8900 2.00000 77 -10.8391 2.00000 78 -10.8209 2.00000 79 -10.7571 2.00000 80 -10.6992 2.00000 81 -10.4990 2.00000 82 -10.4260 2.00000 83 -10.3230 2.00000 84 -10.2926 2.00000 85 -10.0230 2.00000 86 -9.9767 2.00000 87 -9.8503 2.00000 88 -9.7212 2.00000 89 -9.5448 2.00000 90 -9.4600 2.00000 91 -9.4396 2.00000 92 -9.2715 2.00000 93 -9.2331 2.00000 94 -9.1267 2.00000 95 -9.0798 2.00000 96 -8.9901 2.00000 97 -8.9260 2.00000 98 -8.8471 2.00000 99 -8.7896 2.00000 100 -8.7593 2.00000 101 -8.7097 2.00000 102 -8.6945 2.00000 103 -8.5999 2.00000 104 -8.4692 2.00000 105 -8.4435 2.00000 106 -8.4209 2.00000 107 -8.3491 2.00000 108 -8.3241 2.00000 109 -8.3153 2.00000 110 -8.2223 2.00000 111 -8.1625 2.00000 112 -8.0592 2.00000 113 -7.9860 2.00000 114 -7.9833 2.00000 115 -7.9607 2.00000 116 -7.9353 2.00000 117 -7.9158 2.00000 118 -7.9039 2.00000 119 -7.8732 2.00000 120 -7.8462 2.00000 121 -7.8150 2.00000 122 -7.8047 2.00000 123 -7.7748 2.00000 124 -7.7610 2.00000 125 -7.7250 2.00000 126 -7.6911 2.00000 127 -7.6793 2.00000 128 -7.6458 2.00000 129 -7.6358 2.00000 130 -7.6073 2.00000 131 -7.5876 2.00000 132 -7.5075 2.00000 133 -7.5015 2.00000 134 -7.4461 2.00000 135 -7.3935 2.00000 136 -7.3862 2.00000 137 -7.3759 2.00000 138 -7.1718 2.00000 139 -7.1657 2.00000 140 -7.0660 2.00000 141 -6.9571 2.00000 142 -6.7243 2.00000 143 -6.1207 2.00000 144 -6.0375 2.00000 145 -5.9324 2.00000 146 -5.8487 2.00000 147 -5.7587 2.00000 148 -5.7385 2.00000 149 -5.6688 2.00000 150 -5.6160 2.00000 151 -5.5991 2.00000 152 -5.5604 2.00000 153 -5.5471 2.00000 154 -5.5111 2.00000 155 -5.5071 2.00000 156 -5.4976 2.00000 157 -5.4383 2.00000 158 -5.4074 2.00000 159 -5.3735 2.00000 160 -5.3355 2.00000 161 -5.3079 2.00000 162 -5.3056 2.00000 163 -5.2818 2.00000 164 -5.2530 2.00000 165 -5.2344 2.00000 166 -5.2247 2.00000 167 -5.1984 2.00000 168 -5.1689 2.00000 169 -5.1568 2.00000 170 -5.1287 2.00000 171 -5.1109 2.00000 172 -5.0854 2.00000 173 -5.0474 2.00000 174 -5.0102 2.00000 175 -4.9932 2.00000 176 -4.9341 2.00000 177 -4.9193 2.00000 178 -4.9056 2.00000 179 -4.8803 2.00000 180 -4.8553 2.00000 181 -4.8383 2.00000 182 -4.8246 2.00000 183 -4.8125 2.00000 184 -4.8041 2.00000 185 -4.7644 2.00000 186 -4.7555 2.00000 187 -4.7376 2.00000 188 -4.7180 2.00000 189 -4.6784 2.00000 190 -4.6623 2.00000 191 -4.6492 2.00000 192 -4.6205 2.00000 193 -4.5739 2.00000 194 -4.5564 2.00000 195 -4.5308 2.00000 196 -4.4755 2.00000 197 -4.4511 2.00000 198 -4.4402 2.00000 199 -4.4131 2.00000 200 -4.3970 2.00000 201 -4.3680 2.00000 202 -4.3385 2.00000 203 -4.3351 2.00000 204 -4.2988 2.00000 205 -4.2685 2.00000 206 -4.2569 2.00000 207 -4.2272 2.00000 208 -4.2085 2.00000 209 -4.1903 2.00000 210 -4.1867 2.00000 211 -4.1825 2.00000 212 -4.1526 2.00000 213 -4.1442 2.00000 214 -4.1353 2.00000 215 -4.1061 2.00000 216 -4.0510 2.00000 217 -4.0328 2.00000 218 -4.0071 2.00000 219 -3.9732 2.00000 220 -3.9576 2.00000 221 -3.9430 2.00000 222 -3.9306 2.00000 223 -3.8979 2.00000 224 -3.8939 2.00000 225 -3.8688 2.00000 226 -3.8573 2.00000 227 -3.8181 2.00000 228 -3.8118 2.00000 229 -3.7801 2.00000 230 -3.7735 2.00000 231 -3.7277 2.00000 232 -3.7179 2.00000 233 -3.7046 2.00000 234 -3.6790 2.00000 235 -3.6684 2.00000 236 -3.6328 2.00000 237 -3.5982 2.00000 238 -3.5645 2.00000 239 -3.5542 2.00000 240 -3.5277 2.00000 241 -3.5020 2.00000 242 -3.4763 2.00000 243 -3.4143 2.00000 244 -3.3903 2.00000 245 -3.3803 2.00000 246 -3.3342 2.00000 247 -3.3227 2.00000 248 -3.3032 2.00000 249 -3.2799 2.00000 250 -3.2634 2.00000 251 -3.2370 2.00000 252 -3.2244 2.00000 253 -3.2091 2.00000 254 -3.1844 2.00000 255 -3.1835 2.00000 256 -3.1636 2.00000 257 -3.1415 2.00000 258 -3.1253 2.00000 259 -3.1113 2.00000 260 -3.0990 2.00000 261 -3.0659 2.00000 262 -3.0574 2.00000 263 -3.0338 2.00000 264 -2.9901 2.00000 265 -2.9876 2.00000 266 -2.9620 2.00000 267 -2.9343 2.00000 268 -2.9271 2.00000 269 -2.8921 2.00000 270 -2.8781 2.00000 271 -2.8716 2.00000 272 -2.8077 2.00000 273 -2.7270 2.00000 274 -2.7151 2.00000 275 -2.5687 2.00000 276 -2.5512 2.00000 277 -2.5303 2.00000 278 -2.4954 2.00000 279 -2.4860 2.00000 280 -1.3612 1.99996 281 3.2474 -0.00000 282 3.5530 -0.00000 283 4.0074 -0.00000 284 4.0549 -0.00000 285 4.0912 -0.00000 286 4.1115 -0.00000 287 4.1336 0.00000 288 4.2039 0.00000 289 4.4222 0.00000 290 4.4787 0.00000 291 4.6587 0.00000 292 4.6802 0.00000 293 4.8270 0.00000 294 4.9905 0.00000 295 5.1032 0.00000 296 5.2133 0.00000 297 5.3084 0.00000 298 5.3773 0.00000 299 5.4759 0.00000 300 5.6198 0.00000 301 5.6493 0.00000 302 5.6665 0.00000 303 5.7371 0.00000 304 5.8383 0.00000 305 5.9807 0.00000 306 6.0065 0.00000 307 6.1189 0.00000 308 6.1337 0.00000 309 6.2055 0.00000 310 6.2625 0.00000 311 6.2825 0.00000 312 6.3196 0.00000 313 6.3377 0.00000 314 6.3696 0.00000 315 6.3985 0.00000 316 6.4696 0.00000 317 6.4822 0.00000 318 6.5156 0.00000 319 6.5421 0.00000 320 6.5589 0.00000 321 6.5787 0.00000 322 6.6309 0.00000 323 6.6850 0.00000 324 6.7118 0.00000 325 6.7206 0.00000 326 6.7552 0.00000 327 6.7597 0.00000 328 6.7848 0.00000 329 6.8095 0.00000 330 6.8642 0.00000 331 6.8875 0.00000 332 6.8974 0.00000 333 6.9148 0.00000 334 6.9364 0.00000 335 6.9535 0.00000 336 6.9830 0.00000 337 6.9970 0.00000 338 7.0010 0.00000 339 7.0802 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 19.210 26.807 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002 26.807 37.413 -0.003 -0.000 -0.002 -0.005 -0.001 -0.003 -0.002 -0.003 4.283 -0.000 0.000 7.988 -0.000 0.000 -0.000 -0.000 -0.000 4.283 -0.000 -0.000 7.988 -0.000 -0.001 -0.002 0.000 -0.000 4.283 0.000 -0.000 7.988 -0.004 -0.005 7.988 -0.000 0.000 14.908 -0.001 0.000 -0.001 -0.001 -0.000 7.988 -0.000 -0.001 14.908 -0.001 -0.002 -0.003 0.000 -0.000 7.988 0.000 -0.001 14.908 total augmentation occupancy for first ion, spin component: 1 13.355 -7.077 0.199 0.018 0.073 -0.082 -0.008 -0.032 -7.077 3.881 -0.117 -0.012 -0.040 0.047 0.005 0.019 0.199 -0.117 5.977 0.057 -0.119 -1.968 -0.014 0.046 0.018 -0.012 0.057 6.440 0.023 -0.014 -2.147 -0.010 0.073 -0.040 -0.119 0.023 5.974 0.046 -0.010 -1.964 -0.082 0.047 -1.968 -0.014 0.046 0.667 0.004 -0.017 -0.008 0.005 -0.014 -2.147 -0.010 0.004 0.736 0.003 -0.032 0.019 0.046 -0.010 -1.964 -0.017 0.003 0.665 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 483.59719 483.59719 483.59719 Ewald 57633.78577 57563.81774-69239.74030 -99.76477 443.59070 -169.86187 Hartree 67568.30030 67265.16840-56949.14371 -6.22350 467.34893 -111.95785 E(xc) -2610.93190 -2609.43333 -2611.02607 0.54282 -0.15275 -0.34433 Local ************************118286.47537 108.03672 -929.98890 252.63162 n-local -799.82839 -795.12885 -780.65557 -10.96520 -4.01370 -0.20738 augment 335.32134 332.13048 329.59400 1.12870 1.55964 1.87296 Kinetic 10531.26999 10479.01612 10439.23634 15.05747 23.41664 26.63874 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -17.8462232 -24.7053224 -41.6627568 7.8122407 1.7605570 -1.2281175 in kB -12.8535930 -17.7938018 -30.0072522 5.6267010 1.2680264 -0.8845414 external PRESSURE = -20.2182157 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.491E+01 0.112E+02 0.735E+02 -.443E+01 -.104E+02 -.734E+02 -.457E+00 -.760E+00 -.315E-01 -.243E-04 -.117E-03 -.248E-03 0.233E+01 0.784E+01 0.231E+03 -.249E+01 -.763E+01 -.231E+03 0.762E-01 -.259E+00 -.306E+00 -.161E-04 -.521E-04 0.170E-03 0.448E+02 0.564E+02 -.459E+03 -.448E+02 -.575E+02 0.459E+03 -.232E-01 0.107E+01 0.289E+00 0.139E-04 -.306E-03 0.413E-03 0.248E+01 -.905E+01 0.508E+03 -.280E+01 0.117E+02 -.509E+03 0.320E+00 -.270E+01 0.146E+01 0.960E-04 -.490E-04 0.180E-03 0.186E+02 0.237E+00 -.774E+02 -.157E+02 0.119E+01 0.779E+02 -.291E+01 -.889E+00 -.116E+01 -.102E-03 -.779E-04 -.485E-03 0.814E+01 0.288E+00 0.375E+03 -.796E+01 -.104E+00 -.375E+03 -.188E+00 -.171E+00 0.289E+00 -.723E-04 -.361E-04 0.385E-03 -.668E+01 0.494E+01 -.215E+03 0.375E-01 -.210E+01 0.216E+03 0.667E+01 -.282E+01 -.833E+00 0.101E-03 -.161E-03 -.114E-03 -.385E+00 -.163E+00 0.743E+02 0.253E+00 -.407E-01 -.741E+02 0.209E-01 -.183E-01 0.709E-02 0.514E-05 0.631E-04 -.226E-03 -.335E+00 0.557E+01 0.228E+03 0.197E+00 -.522E+01 -.227E+03 0.105E+00 -.346E+00 -.268E+00 0.617E-05 -.879E-05 0.213E-03 0.291E+02 -.648E+02 -.450E+03 -.308E+02 0.639E+02 0.449E+03 0.167E+01 0.912E+00 0.593E+00 0.513E-04 0.382E-03 0.840E-03 0.329E+01 -.146E+02 0.509E+03 -.352E+01 0.172E+02 -.510E+03 0.230E+00 -.262E+01 0.162E+01 0.948E-04 0.206E-03 0.412E-04 0.948E+01 0.148E+01 -.104E+03 -.902E+01 -.212E+01 0.103E+03 -.410E-01 0.371E+00 0.104E+01 -.152E-03 0.633E-04 -.209E-03 0.661E+01 -.219E+01 0.373E+03 -.655E+01 0.217E+01 -.374E+03 -.759E-01 -.182E-01 0.373E+00 -.698E-04 0.130E-03 0.351E-03 0.253E+01 0.226E+02 -.272E+03 -.220E+01 -.212E+02 0.273E+03 -.311E+00 -.149E+01 -.134E+01 -.191E-04 0.798E-04 0.337E-04 -.413E+01 -.158E+01 0.816E+02 0.420E+01 0.113E+01 -.821E+02 -.339E-01 0.410E+00 0.263E+00 0.573E-04 -.931E-04 -.179E-03 -.651E+01 0.635E+01 0.227E+03 0.651E+01 -.607E+01 -.227E+03 0.707E-01 -.315E+00 0.249E+00 -.626E-05 -.304E-04 0.188E-03 -.467E+02 0.863E+02 -.496E+03 0.438E+02 -.825E+02 0.494E+03 0.297E+01 -.383E+01 0.249E+01 -.196E-04 -.222E-03 0.267E-03 -.601E+01 -.429E+01 0.511E+03 0.562E+01 0.709E+01 -.513E+03 0.438E+00 -.281E+01 0.157E+01 0.452E-04 -.118E-03 0.300E-03 0.761E+00 -.170E+02 -.648E+02 -.153E+01 0.182E+02 0.643E+02 0.507E+00 -.375E+00 0.334E+00 0.897E-04 -.138E-03 -.451E-03 -.125E+01 0.718E+00 0.381E+03 0.129E+01 -.684E+00 -.381E+03 -.298E-01 0.351E-01 -.336E+00 -.343E-04 -.376E-04 0.407E-03 -.116E+02 -.253E+02 -.230E+03 0.144E+02 0.247E+02 0.229E+03 -.270E+01 0.575E+00 0.164E+01 -.339E-04 -.960E-04 -.142E-03 -.258E+01 -.860E+01 0.746E+02 0.240E+01 0.760E+01 -.743E+02 0.120E+00 0.922E+00 -.196E+00 0.701E-04 0.127E-03 -.265E-03 -.282E-02 0.450E+01 0.232E+03 0.388E+00 -.428E+01 -.233E+03 -.308E+00 -.206E+00 0.236E+00 -.490E-04 0.288E-04 0.197E-03 -.389E+02 -.696E+02 -.481E+03 0.345E+02 0.713E+02 0.484E+03 0.446E+01 -.170E+01 -.338E+01 0.762E-05 0.183E-03 0.701E-03 -.678E+01 -.683E+01 0.512E+03 0.625E+01 0.962E+01 -.513E+03 0.580E+00 -.280E+01 0.159E+01 0.238E-04 0.154E-03 0.189E-03 -.361E+01 0.471E+01 -.104E+03 0.256E+01 -.622E+01 0.102E+03 0.147E+01 0.850E+00 0.245E+01 0.883E-04 0.552E-04 -.310E-03 -.264E+01 -.644E+01 0.385E+03 0.243E+01 0.607E+01 -.385E+03 0.221E+00 0.366E+00 -.619E-01 -.507E-04 0.130E-03 0.434E-03 -.228E+02 0.120E+02 -.281E+03 0.205E+02 -.132E+02 0.280E+03 0.229E+01 0.128E+01 0.872E+00 0.158E-04 0.862E-04 -.897E-04 -.245E+02 0.229E+02 -.559E+03 0.276E+02 -.221E+02 0.557E+03 -.313E+01 -.802E+00 0.221E+01 -.101E-04 0.144E-03 0.745E-03 -.569E+01 0.639E+02 -.576E+03 0.346E+01 -.630E+02 0.573E+03 0.220E+01 -.910E+00 0.297E+01 -.134E-04 -.182E-03 0.608E-03 0.135E+02 -.108E+02 -.562E+03 -.119E+02 0.130E+02 0.562E+03 -.153E+01 -.227E+01 0.281E+00 -.195E-03 0.323E-03 0.983E-03 0.769E+02 -.486E+02 0.902E+03 -.968E+02 0.417E+02 -.928E+03 0.198E+02 0.691E+01 0.256E+02 0.112E-03 -.307E-03 -.225E-03 0.518E+02 -.242E+02 -.116E+03 -.622E+02 0.364E+02 0.129E+03 0.103E+02 -.122E+02 -.127E+02 -.234E-03 -.211E-03 -.478E-03 0.108E+03 0.537E+01 0.458E+03 -.132E+03 -.708E+01 -.457E+03 0.240E+02 0.172E+01 -.251E+00 -.328E-05 -.958E-04 0.511E-03 0.950E+02 0.978E+02 -.345E+03 -.106E+03 -.108E+03 0.326E+03 0.107E+02 0.977E+01 0.189E+02 -.653E-04 -.552E-03 0.260E-03 -.377E+02 0.793E+02 0.863E+03 0.311E+02 -.108E+03 -.848E+03 0.655E+01 0.291E+02 -.144E+02 0.603E-04 -.143E-03 -.340E-03 -.614E+02 -.288E+02 0.702E+02 0.798E+02 0.384E+02 -.793E+02 -.184E+02 -.982E+01 0.894E+01 -.130E-03 -.218E-03 -.618E-03 -.857E+02 0.649E+01 0.447E+03 0.107E+03 -.905E+01 -.447E+03 -.211E+02 0.250E+01 -.719E-01 0.652E-06 -.120E-03 0.560E-03 0.299E+02 -.263E+02 -.617E+03 -.218E+02 0.136E+02 0.633E+03 -.804E+01 0.127E+02 -.152E+02 0.332E-05 0.318E-03 0.743E-03 0.166E+02 0.975E+02 0.708E+03 -.203E+02 -.120E+03 -.713E+03 0.370E+01 0.230E+02 0.436E+01 -.617E-04 -.390E-05 0.612E-03 0.634E+02 -.114E+02 -.909E+02 -.774E+02 0.881E+01 0.755E+02 0.134E+02 0.196E+01 0.166E+02 0.220E-03 -.864E-04 -.804E-03 0.168E+02 -.936E+02 0.641E+03 -.185E+02 0.115E+03 -.636E+03 0.176E+01 -.212E+02 -.443E+01 -.105E-03 -.959E-04 0.526E-03 0.474E+02 -.943E+02 -.325E+03 -.521E+02 0.112E+03 0.341E+03 0.460E+01 -.181E+02 -.158E+02 -.143E-03 -.115E-03 -.471E-03 -.213E+02 0.979E+02 0.159E+03 0.281E+02 -.120E+03 -.150E+03 -.679E+01 0.217E+02 -.898E+01 0.171E-04 -.867E-04 -.162E-03 0.784E+02 0.867E+02 -.866E+03 -.813E+02 -.709E+02 0.897E+03 0.289E+01 -.159E+02 -.309E+02 0.299E-03 -.609E-03 0.873E-03 -.255E+02 -.453E+02 0.303E+03 0.320E+02 0.585E+02 -.313E+03 -.654E+01 -.131E+02 0.107E+02 -.750E-04 -.208E-03 0.457E-04 -.545E+02 0.108E+03 -.956E+03 0.581E+02 -.116E+03 0.978E+03 -.361E+01 0.720E+01 -.226E+02 0.873E-04 0.208E-04 0.751E-03 0.902E+02 -.464E+02 0.892E+03 -.116E+03 0.420E+02 -.912E+03 0.262E+02 0.444E+01 0.204E+02 0.260E-03 -.348E-03 0.142E-03 0.730E+02 -.459E+02 -.691E+02 -.883E+02 0.550E+02 0.784E+02 0.150E+02 -.898E+01 -.986E+01 -.111E-03 0.225E-03 -.597E-03 0.103E+03 -.263E+00 0.455E+03 -.127E+03 -.120E+01 -.455E+03 0.241E+02 0.151E+01 -.447E+00 0.553E-04 0.127E-03 0.559E-03 -.647E+02 -.160E+02 -.449E+03 0.822E+02 0.475E+01 0.438E+03 -.176E+02 0.113E+02 0.111E+02 -.592E-05 0.562E-03 0.465E-03 -.455E+02 0.853E+02 0.859E+03 0.397E+02 -.114E+03 -.844E+03 0.583E+01 0.288E+02 -.158E+02 0.144E-03 0.383E-03 -.561E-03 -.519E+02 -.410E+02 0.585E+02 0.664E+02 0.515E+02 -.694E+02 -.146E+02 -.104E+02 0.109E+02 -.174E-03 0.199E-03 -.293E-03 -.892E+02 0.392E+01 0.447E+03 0.111E+03 -.564E+01 -.446E+03 -.219E+02 0.171E+01 -.191E+00 -.184E-04 0.524E-04 0.594E-03 -.658E+02 0.777E+02 -.699E+03 0.865E+02 -.850E+02 0.715E+03 -.207E+02 0.741E+01 -.166E+02 -.107E-03 -.186E-03 0.668E-03 0.983E+01 0.949E+02 0.693E+03 -.121E+02 -.118E+03 -.696E+03 0.224E+01 0.232E+02 0.247E+01 -.767E-04 0.299E-03 0.544E-03 0.482E+02 0.325E+02 -.145E+03 -.601E+02 -.364E+02 0.128E+03 0.121E+02 0.381E+01 0.173E+02 0.114E-03 0.122E-03 -.322E-03 0.183E+02 -.986E+02 0.647E+03 -.200E+02 0.120E+03 -.643E+03 0.164E+01 -.211E+02 -.376E+01 -.134E-03 0.164E-03 0.423E-03 0.576E+02 0.169E+02 -.404E+03 -.693E+02 -.161E+02 0.420E+03 0.117E+02 -.689E+00 -.163E+02 -.103E-03 0.139E-03 -.138E-03 -.356E+02 0.763E+02 0.131E+03 0.450E+02 -.954E+02 -.117E+03 -.933E+01 0.192E+02 -.132E+02 0.489E-04 0.102E-03 -.213E-03 -.412E+02 -.395E+02 0.345E+03 0.520E+02 0.500E+02 -.361E+03 -.109E+02 -.104E+02 0.159E+02 -.676E-04 0.402E-04 0.200E-03 -.867E+02 -.529E+02 -.960E+03 0.950E+02 0.598E+02 0.985E+03 -.831E+01 -.693E+01 -.253E+02 0.144E-03 0.408E-03 0.145E-02 0.681E+02 -.483E+02 0.909E+03 -.895E+02 0.416E+02 -.933E+03 0.214E+02 0.666E+01 0.249E+02 0.394E-04 -.277E-03 -.623E-04 0.528E+02 -.163E+02 -.116E+03 -.659E+02 0.301E+02 0.131E+03 0.132E+02 -.138E+02 -.143E+02 0.229E-03 -.235E-03 -.575E-03 0.600E+02 0.410E+02 0.545E+03 -.762E+02 -.518E+02 -.557E+03 0.162E+02 0.108E+02 0.121E+02 0.954E-04 -.799E-04 0.680E-03 -.221E+02 0.108E+03 -.355E+03 0.118E+02 -.122E+03 0.336E+03 0.103E+02 0.140E+02 0.185E+02 0.193E-03 -.436E-03 -.127E-03 -.580E+02 0.821E+02 0.857E+03 0.546E+02 -.111E+03 -.840E+03 0.332E+01 0.289E+02 -.166E+02 0.242E-03 -.232E-03 -.974E-04 -.791E+02 -.458E+02 0.117E+03 0.971E+02 0.572E+02 -.131E+03 -.180E+02 -.115E+02 0.136E+02 0.779E-04 -.173E-03 -.596E-03 -.327E+02 0.437E+02 0.344E+03 0.398E+02 -.561E+02 -.329E+03 -.715E+01 0.123E+02 -.156E+02 -.263E-04 -.108E-03 0.373E-03 -.820E+02 -.103E+03 -.500E+03 0.931E+02 0.127E+03 0.493E+03 -.112E+02 -.233E+02 0.622E+01 -.160E-03 -.625E-04 0.464E-03 0.166E+00 0.701E+02 0.696E+03 0.263E+00 -.869E+02 -.700E+03 -.377E+00 0.168E+02 0.367E+01 0.780E-04 -.666E-04 0.561E-03 0.779E+01 0.634E+02 -.129E+03 -.122E+02 -.798E+02 0.114E+03 0.553E+01 0.160E+02 0.124E+02 -.237E-03 -.271E-03 -.351E-03 0.541E+01 -.822E+02 0.643E+03 -.823E+01 0.102E+03 -.638E+03 0.278E+01 -.197E+02 -.489E+01 0.352E-04 -.147E-03 0.675E-03 -.953E+01 -.144E+03 -.320E+03 0.203E+01 0.165E+03 0.333E+03 0.750E+01 -.210E+02 -.135E+02 0.206E-03 0.274E-04 -.434E-03 -.314E+02 0.592E+02 0.147E+03 0.365E+02 -.743E+02 -.135E+03 -.528E+01 0.152E+02 -.118E+02 -.280E-04 -.461E-04 -.490E-04 0.140E+02 0.208E+03 -.911E+03 -.202E+02 -.232E+03 0.926E+03 0.625E+01 0.243E+02 -.155E+02 -.211E-03 -.565E-03 0.858E-03 -.146E+02 -.615E+02 0.290E+03 0.180E+02 0.778E+02 -.299E+03 -.332E+01 -.163E+02 0.907E+01 0.740E-04 -.168E-03 0.777E-04 0.732E+02 0.107E+03 -.101E+04 -.864E+02 -.108E+03 0.103E+04 0.133E+02 0.971E+00 -.297E+02 0.275E-04 -.609E-03 0.131E-02 0.701E+02 -.465E+02 0.905E+03 -.922E+02 0.406E+02 -.929E+03 0.222E+02 0.588E+01 0.240E+02 -.626E-04 -.367E-03 0.285E-03 0.469E+02 -.596E+02 -.111E+03 -.581E+02 0.718E+02 0.126E+03 0.109E+02 -.121E+02 -.154E+02 0.268E-03 0.222E-03 -.755E-03 0.623E+02 0.448E+02 0.563E+03 -.782E+02 -.567E+02 -.577E+03 0.159E+02 0.120E+02 0.140E+02 0.521E-04 0.723E-04 0.756E-03 -.365E+02 0.495E+01 -.497E+03 0.416E+02 -.203E+02 0.486E+03 -.501E+01 0.153E+02 0.105E+02 -.121E-03 0.460E-03 0.599E-03 -.556E+02 0.823E+02 0.856E+03 0.512E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.166E+02 0.126E-03 0.386E-03 -.195E-03 -.600E+02 -.360E+02 0.806E+02 0.751E+02 0.480E+02 -.936E+02 -.151E+02 -.119E+02 0.130E+02 0.614E-05 0.162E-03 -.233E-03 -.508E+02 0.348E+02 0.359E+03 0.614E+02 -.466E+02 -.345E+03 -.106E+02 0.118E+02 -.133E+02 0.603E-05 0.134E-03 0.446E-03 -.106E+03 0.575E+02 -.652E+03 0.124E+03 -.654E+02 0.659E+03 -.182E+02 0.793E+01 -.762E+01 0.177E-04 -.307E-03 0.257E-03 0.468E+01 0.491E+02 0.701E+03 -.474E+01 -.641E+02 -.705E+03 0.120E+00 0.150E+02 0.389E+01 0.925E-04 0.379E-03 0.441E-03 0.433E+02 0.621E+02 -.178E+03 -.569E+02 -.765E+02 0.163E+03 0.130E+02 0.149E+02 0.173E+02 -.366E-04 0.268E-03 -.495E-03 0.109E+01 -.922E+02 0.655E+03 -.326E+01 0.113E+03 -.651E+03 0.212E+01 -.205E+02 -.389E+01 0.533E-04 0.174E-03 0.530E-03 0.253E+02 0.179E+02 -.390E+03 -.355E+02 -.116E+02 0.402E+03 0.103E+02 -.628E+01 -.123E+02 0.943E-04 0.118E-04 -.241E-03 -.361E+02 0.226E+02 0.127E+03 0.459E+02 -.301E+02 -.113E+03 -.977E+01 0.743E+01 -.144E+02 -.740E-04 0.120E-03 -.852E-04 0.349E+02 -.888E+02 -.617E+03 -.444E+02 0.873E+02 0.593E+03 0.946E+01 0.156E+01 0.245E+02 0.411E-04 0.633E-03 0.135E-02 -.231E+02 -.528E+02 0.301E+03 0.287E+02 0.659E+02 -.313E+03 -.562E+01 -.131E+02 0.114E+02 0.597E-04 0.916E-04 0.206E-03 0.941E+02 -.135E+03 -.874E+03 -.107E+03 0.149E+03 0.894E+03 0.129E+02 -.134E+02 -.194E+02 -.214E-03 0.607E-03 0.158E-02 -.159E+02 0.912E+02 -.960E+03 0.228E+02 -.962E+02 0.979E+03 -.692E+01 0.503E+01 -.187E+02 -.210E-03 0.122E-03 0.145E-02 0.275E+01 0.164E+02 -.476E+03 -.255E+02 0.257E+01 0.468E+03 0.228E+02 -.190E+02 0.799E+01 0.855E-04 -.351E-03 0.397E-03 -.762E+02 -.157E+03 -.950E+03 0.102E+03 0.149E+03 0.978E+03 -.257E+02 0.782E+01 -.280E+02 -.226E-03 -.156E-03 0.758E-03 -.893E+02 0.993E+01 -.929E+03 0.110E+03 0.214E+02 0.939E+03 -.209E+02 -.313E+02 -.990E+01 -.389E-04 0.122E-03 0.173E-02 0.993E+02 -.155E+03 -.719E+03 -.113E+03 0.180E+03 0.693E+03 0.141E+02 -.249E+02 0.252E+02 0.239E-03 0.501E-03 0.154E-02 -.238E+02 -.375E+02 -.916E+03 -.446E+01 0.508E+02 0.936E+03 0.282E+02 -.133E+02 -.198E+02 -.306E-03 0.365E-03 0.113E-02 0.104E+03 -.100E+03 -.676E+03 -.131E+03 0.118E+03 0.712E+03 0.261E+02 -.177E+02 -.359E+02 -.671E-03 0.427E-03 0.832E-03 -.120E+02 -.497E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 0.743E-05 -.272E-04 -.412E-04 -.436E+02 -.177E+02 0.210E+03 0.474E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.842E-05 -.367E-04 -.104E-03 -.196E+02 -.466E+02 0.140E+03 0.227E+02 0.531E+02 -.140E+03 -.307E+01 -.656E+01 0.131E+00 0.275E-04 0.362E-05 -.234E-04 -.430E+02 -.137E+02 0.210E+03 0.467E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.180E-04 0.649E-04 -.211E-03 -.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.209E-04 0.234E-05 -.134E-04 -.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.383E-05 -.652E-04 -.145E-04 -.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.944E-05 0.156E-04 0.184E-04 -.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.788E-05 0.721E-04 -.108E-03 -.354E+02 0.364E+02 -.268E+02 0.413E+02 -.391E+02 0.225E+02 -.589E+01 0.270E+01 0.431E+01 -.276E-04 -.416E-04 0.273E-04 0.454E+02 0.544E+02 -.975E+02 -.513E+02 -.590E+02 0.942E+02 0.582E+01 0.462E+01 0.327E+01 -.145E-04 -.115E-03 0.716E-04 0.463E+02 -.770E+02 -.146E+03 -.512E+02 0.837E+02 0.146E+03 0.489E+01 -.671E+01 0.442E+00 -.965E-04 -.562E-05 0.137E-03 -.257E+02 0.752E+02 -.164E+03 0.283E+02 -.829E+02 0.165E+03 -.256E+01 0.773E+01 -.592E+00 0.508E-04 -.603E-04 0.276E-03 0.313E+02 -.640E-01 -.204E+03 -.350E+02 -.269E+01 0.211E+03 0.378E+01 0.277E+01 -.681E+01 0.786E-05 0.571E-04 0.367E-03 -.870E+02 0.107E+02 -.167E+03 0.948E+02 -.117E+02 0.169E+03 -.785E+01 0.104E+01 -.254E+01 -.413E-04 0.756E-04 0.127E-03 -.556E+02 0.230E+02 -.122E+03 0.627E+02 -.268E+02 0.122E+03 -.717E+01 0.386E+01 -.458E+00 -.170E-03 0.872E-04 0.120E-03 0.338E+02 -.234E+02 -.553E+02 -.354E+02 0.236E+02 0.481E+02 0.162E+01 -.139E+00 0.774E+01 -.652E-04 0.674E-04 0.282E-03 ----------------------------------------------------------------------------------------------- -.139E+03 -.189E+02 0.100E+03 0.149E-12 -.782E-13 -.391E-11 0.139E+03 0.189E+02 -.100E+03 -.625E-03 0.930E-03 0.255E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.25824 1.24101 9.03691 0.020925 0.093315 0.059362 3.65212 1.18156 7.18930 -0.084818 -0.053334 -0.085408 2.94182 0.85391 14.25115 -0.027232 0.014641 -0.035670 0.98910 3.84707 3.50002 -0.006674 -0.017510 -0.035857 0.92085 3.69558 10.83033 -0.050743 0.536556 -0.589790 3.43530 3.58730 5.34971 -0.010682 0.013582 -0.086515 3.37159 3.35211 12.55712 0.031407 0.020584 -0.012334 1.26609 6.12413 8.94221 -0.112378 -0.221956 0.238639 3.70954 6.05660 7.17783 -0.033669 0.002335 0.036532 3.23196 5.73585 14.48591 -0.006591 0.027485 -0.022891 1.11662 8.70475 3.42756 0.001159 -0.009610 -0.043846 0.87078 8.50959 10.85368 0.417904 -0.270531 -0.030846 3.51474 8.46827 5.34655 -0.020629 -0.032655 -0.095600 3.38973 8.16340 12.63604 0.018534 -0.061301 0.008409 6.09869 1.66134 9.05363 0.035696 -0.039803 -0.233255 8.48284 0.93746 7.21389 0.066508 -0.037543 -0.119986 7.94081 1.18201 14.44763 0.047944 -0.001264 -0.036101 5.82459 3.56938 3.47336 0.043869 -0.007489 -0.016341 5.85726 4.11193 10.79327 -0.259915 0.862917 -0.179512 8.26296 3.36034 5.36980 0.009284 0.068710 -0.090914 8.18872 3.44088 12.55473 0.008444 -0.001409 -0.011647 6.17059 6.58832 9.01652 -0.060567 -0.084641 0.102383 8.54518 5.86533 7.14066 0.075696 0.015777 0.013260 7.97315 6.37610 15.21470 0.037488 0.008212 -0.025646 5.89578 8.44666 3.45139 0.049350 -0.009044 0.000214 5.76001 8.98597 10.84576 0.416888 -0.654012 0.581921 8.36136 8.25931 5.29831 0.011031 0.002675 -0.110272 8.21860 8.33431 12.75419 -0.000870 0.045391 -0.033582 9.40905 3.75940 15.25776 0.028192 -0.024447 -0.001666 5.29899 2.09942 15.16124 -0.034457 -0.001717 -0.009426 5.51737 5.01224 16.22548 0.071509 0.000633 0.013989 0.70693 0.14143 2.41478 -0.016981 -0.015050 0.022735 0.80354 0.27316 10.26625 -0.098216 -0.025981 0.004188 2.94701 2.33916 6.28181 0.005340 0.006340 0.037890 2.89441 1.80871 12.92010 -0.019783 -0.033022 0.018196 1.51405 2.61122 2.51433 0.000590 0.037623 0.011955 1.53129 2.68814 9.71572 -0.029194 -0.178794 -0.067773 4.08418 4.76374 6.26957 0.021247 -0.068876 -0.005934 3.51530 4.24145 13.92705 0.008537 -0.049970 -0.014888 4.54227 3.00340 4.30632 0.032327 -0.020756 0.012454 4.37915 3.64663 11.25426 -0.477211 -0.669806 1.133921 2.17960 4.23687 4.54798 -0.037488 0.019614 0.021481 1.95186 3.96896 12.01767 -0.025687 0.015803 -0.014864 2.61443 0.67776 8.34077 0.024524 -0.005738 -0.010473 1.47552 0.66657 14.93507 0.003075 -0.003360 0.003680 0.14594 1.40314 7.86828 -0.033982 0.024500 -0.016782 8.73958 2.23638 15.43257 -0.001060 -0.004501 -0.000992 0.50429 5.06347 2.56386 -0.008794 -0.017765 0.024149 0.70026 5.12930 10.09721 -0.301966 0.179165 -0.499901 3.01379 7.22496 6.27768 -0.012397 0.051037 -0.007706 3.74220 6.71040 13.27010 -0.034696 0.036038 -0.021082 1.62502 7.42434 2.49227 0.003268 0.007020 0.024770 1.41301 7.57706 9.64875 -0.048770 0.132946 0.000452 4.11910 9.66193 6.27926 0.020942 -0.022490 0.027390 3.67973 9.21206 13.84343 -0.001770 0.014730 0.004215 4.65353 7.88023 4.34164 0.015315 0.004571 0.032763 4.29534 8.47306 11.32413 0.163320 -0.059347 0.006680 2.28489 9.10392 4.49575 -0.011561 0.025872 0.035737 1.84025 8.36940 12.16434 -0.036105 0.023799 -0.003237 2.70938 5.61923 8.39061 0.071378 0.018167 -0.072595 0.28934 6.25201 7.65414 -0.019504 0.063556 -0.084936 8.94003 5.20150 15.92853 -0.023222 -0.005971 0.015602 5.44646 9.61874 2.44216 0.012388 -0.010868 0.014821 5.61774 0.77526 10.33697 0.067533 -0.057770 0.259605 7.97477 1.89250 6.00260 -0.025569 0.022911 0.043007 7.66227 1.96227 13.03076 -0.001813 -0.008793 0.017326 6.34807 2.30089 2.53032 -0.009408 0.026366 0.007450 6.42912 3.15709 9.60395 0.087729 -0.052866 0.206217 8.57548 4.32833 6.63677 -0.011350 -0.088435 -0.032094 9.03201 4.16166 13.72092 0.011428 0.004472 -0.003053 9.51132 3.20221 4.34874 0.052010 -0.032664 0.004814 9.23204 3.17467 11.40587 1.098409 -0.326276 -1.742443 6.98899 3.94268 4.55149 -0.044405 0.012713 0.015471 6.89364 4.24071 12.04771 0.002801 -0.000983 -0.000061 7.40348 0.94330 8.42361 -0.098218 0.025642 0.086840 6.50732 0.95311 15.22561 -0.010977 -0.009691 0.015924 4.96210 1.80524 7.91040 0.078265 0.018014 0.097002 3.83192 1.48622 15.48680 0.033454 0.026741 0.013848 5.40975 4.75821 2.47045 -0.007907 -0.002556 -0.007524 5.73783 5.63544 10.25661 -0.195874 0.061953 -0.332846 8.05979 6.77225 5.88408 -0.032935 0.040967 0.008120 8.23742 6.99313 13.69903 0.007913 -0.033902 0.018511 6.38818 7.16377 2.51243 0.009077 0.017985 0.014649 6.32809 8.08806 9.62085 -0.015322 0.130657 -0.043063 8.67768 9.19784 6.59030 0.012438 -0.020233 0.023392 8.65413 9.53273 13.90354 -0.005134 0.022078 0.007339 9.60864 8.12604 4.27782 0.060266 -0.026424 0.024131 9.13650 8.06737 11.37972 -0.638975 0.479452 1.574128 7.09137 8.85605 4.48321 -0.050757 0.037076 0.003661 6.76929 8.82138 12.15944 -0.003359 -0.006377 -0.003541 7.57319 6.05444 8.42243 -0.025658 -0.005127 0.000002 6.52316 5.64134 15.10219 -0.036411 -0.011323 -0.031660 5.07830 6.63346 7.82361 0.012984 0.023099 -0.042079 4.07667 5.71658 15.91181 -0.023421 0.017847 -0.011086 5.58231 3.37219 16.12230 0.003972 0.014917 -0.029963 5.24708 2.52457 13.56310 -0.002670 -0.015910 -0.029823 8.05465 7.55085 16.35030 -0.014199 -0.008795 0.010833 1.18662 3.57341 15.79301 -0.003517 -0.010226 -0.000244 1.72829 6.27598 14.82384 0.033116 -0.041472 0.019298 5.93020 5.40232 17.76418 -0.070674 0.045173 -0.036149 3.54922 6.75761 18.73939 -0.087969 0.011028 -0.438635 1.01464 1.08523 2.51103 0.002941 -0.016247 -0.013620 1.95568 2.89529 1.69761 0.007223 -0.015267 -0.005448 0.94436 5.95778 2.56480 0.010657 0.012275 -0.012101 2.05618 7.67303 1.65822 -0.000050 -0.016246 0.000751 5.78160 0.81113 2.52924 0.002110 -0.015344 -0.027767 6.72430 2.56641 1.67514 0.000171 -0.011965 0.003870 5.78424 5.68039 2.53562 0.012848 0.019818 -0.010902 6.77779 7.41649 1.65929 0.003850 -0.018417 0.004670 6.00342 2.17432 13.03912 -0.012110 0.001390 -0.007641 0.78835 0.11041 14.51733 0.007397 0.004020 0.000205 7.47359 8.32466 16.26754 -0.007592 -0.009808 -0.008266 1.47215 2.63863 15.85013 -0.000420 0.014992 -0.000106 1.30406 5.93302 15.63125 0.039922 0.016859 0.025475 6.85399 5.26685 18.03369 -0.045208 0.022187 0.020092 4.40895 6.29193 18.77090 -0.035645 0.055647 0.045931 3.36853 6.76395 17.77077 0.032569 0.023803 0.518030 ----------------------------------------------------------------------------------- total drift: 0.089720 0.027724 0.003685 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -847.2265570659 eV energy without entropy= -847.2381529111 energy(sigma->0) = -847.23042235 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.985 0.501 2.116 4 0.627 0.982 0.503 2.113 5 0.624 0.997 0.530 2.151 6 0.619 0.975 0.509 2.103 7 0.604 0.924 0.472 2.000 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.624 0.970 0.491 2.085 11 0.627 0.983 0.505 2.115 12 0.619 0.980 0.514 2.113 13 0.619 0.975 0.508 2.102 14 0.622 0.982 0.513 2.116 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 2.050 18 0.629 0.982 0.501 2.112 19 0.622 0.986 0.518 2.125 20 0.617 0.981 0.519 2.118 21 0.636 1.032 0.557 2.225 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.945 0.469 2.033 25 0.629 0.982 0.500 2.112 26 0.616 0.965 0.501 2.082 27 0.617 0.981 0.518 2.116 28 0.602 0.901 0.441 1.944 29 0.624 0.959 0.477 2.061 30 0.627 0.974 0.491 2.092 31 0.625 0.970 0.491 2.086 32 1.239 2.972 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.227 35 1.237 2.977 0.006 4.220 36 1.238 2.973 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.233 2.996 0.005 4.234 39 1.236 3.001 0.006 4.242 40 1.235 2.990 0.006 4.230 41 1.234 2.978 0.005 4.217 42 1.234 2.991 0.005 4.230 43 1.238 3.006 0.006 4.250 44 1.235 2.991 0.006 4.232 45 1.239 2.971 0.010 4.220 46 1.230 3.004 0.005 4.240 47 1.236 2.961 0.006 4.203 48 1.239 2.972 0.009 4.220 49 1.232 3.001 0.005 4.238 50 1.235 2.988 0.006 4.228 51 1.234 2.988 0.006 4.228 52 1.238 2.972 0.010 4.220 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.989 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 2.955 0.007 4.202 77 1.231 3.005 0.005 4.241 78 1.244 2.968 0.008 4.220 79 1.239 2.972 0.009 4.220 80 1.234 3.001 0.005 4.241 81 1.235 2.994 0.006 4.235 82 1.230 2.975 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 2.961 0.006 4.205 89 1.233 2.995 0.005 4.233 90 1.229 2.979 0.004 4.212 91 1.231 3.008 0.005 4.244 92 1.240 2.984 0.006 4.231 93 1.231 3.007 0.005 4.242 94 1.239 2.972 0.006 4.217 95 1.233 2.988 0.005 4.226 96 1.243 2.986 0.010 4.240 97 1.243 2.956 0.011 4.210 98 1.245 2.959 0.011 4.214 99 1.244 2.959 0.011 4.214 100 1.240 2.964 0.010 4.214 101 1.251 2.926 0.015 4.192 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.146 0.006 0.000 0.153 111 0.147 0.006 0.000 0.154 112 0.152 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.151 0.006 0.000 0.157 115 0.152 0.006 0.000 0.158 116 0.154 0.006 0.000 0.160 117 0.154 0.005 0.000 0.159 -------------------------------------------------- tot 108.13 239.31 16.12 363.57 total amount of memory used by VASP MPI-rank0 426163. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12097. 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): 1039.156 User time (sec): 849.665 System time (sec): 189.491 Elapsed time (sec): 1041.372 Maximum memory used (kb): 943760. Average memory used (kb): N/A Minor page faults: 302647 Major page faults: 0 Voluntary context switches: 22754