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 05:52:58 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.129 0.127 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.375 0.121 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.302 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.65 4 0.102 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.095 0.379 0.462- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.353 0.368 0.228- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.346 0.344 0.536- 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 0.588 0.619- 39 1.62 99 1.63 51 1.64 94 1.66 11 0.115 0.893 0.146- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.089 0.873 0.463- 53 1.62 33 1.62 88 1.63 59 1.63 13 0.361 0.869 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.347 0.838 0.539- 57 1.62 51 1.63 55 1.63 59 1.63 15 0.626 0.170 0.386- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.871 0.096 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.815 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.598 0.366 0.148- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.601 0.422 0.461- 41 1.62 80 1.62 68 1.63 74 1.63 20 0.848 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.840 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.633 0.676 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.877 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.818 0.655 0.650- 92 1.63 97 1.63 82 1.66 62 1.68 25 0.605 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.591 0.922 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.858 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.843 0.855 0.544- 90 1.64 82 1.64 88 1.68 86 1.72 29 0.965 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67 30 0.543 0.216 0.648- 95 1.62 78 1.62 96 1.65 76 1.67 31 0.566 0.515 0.694- 94 1.63 92 1.63 95 1.64 100 1.65 32 0.073 0.015 0.103- 102 1.00 11 1.61 33 0.082 0.028 0.438- 12 1.62 1 1.63 34 0.302 0.240 0.268- 2 1.63 6 1.63 35 0.298 0.186 0.552- 3 1.64 7 1.66 36 0.155 0.268 0.107- 103 0.97 4 1.67 37 0.157 0.276 0.415- 1 1.62 5 1.62 38 0.419 0.489 0.268- 9 1.62 6 1.63 39 0.361 0.435 0.595- 10 1.62 7 1.64 40 0.466 0.308 0.184- 6 1.63 18 1.63 41 0.449 0.374 0.480- 19 1.62 7 1.67 42 0.224 0.435 0.194- 6 1.63 4 1.63 43 0.200 0.407 0.513- 5 1.60 7 1.64 44 0.268 0.070 0.356- 1 1.63 2 1.63 45 0.152 0.068 0.638- 111 0.98 3 1.63 46 0.015 0.144 0.336- 16 1.62 1 1.62 47 0.897 0.229 0.659- 17 1.65 29 1.67 48 0.052 0.520 0.109- 104 1.00 4 1.61 49 0.072 0.526 0.431- 5 1.63 8 1.63 50 0.309 0.741 0.268- 9 1.63 13 1.63 51 0.382 0.688 0.566- 14 1.63 10 1.64 52 0.167 0.762 0.106- 105 0.97 11 1.67 53 0.145 0.778 0.412- 12 1.62 8 1.62 54 0.423 0.992 0.268- 2 1.63 13 1.63 55 0.378 0.945 0.591- 3 1.62 14 1.63 56 0.478 0.809 0.185- 13 1.63 25 1.63 57 0.441 0.870 0.483- 26 1.62 14 1.62 58 0.234 0.934 0.192- 13 1.62 11 1.63 59 0.188 0.861 0.519- 14 1.63 12 1.63 60 0.278 0.577 0.358- 8 1.63 9 1.63 61 0.030 0.642 0.327- 23 1.62 8 1.62 62 0.917 0.534 0.680- 29 1.66 24 1.68 63 0.559 0.987 0.104- 106 1.00 25 1.61 64 0.577 0.080 0.441- 26 1.62 15 1.63 65 0.818 0.194 0.256- 16 1.62 20 1.62 66 0.786 0.201 0.556- 21 1.64 17 1.64 67 0.651 0.236 0.108- 107 0.97 18 1.67 68 0.660 0.324 0.410- 15 1.63 19 1.63 69 0.880 0.444 0.283- 23 1.62 20 1.62 70 0.926 0.427 0.586- 21 1.61 29 1.63 71 0.976 0.329 0.186- 20 1.62 4 1.62 72 0.947 0.326 0.487- 21 1.57 5 1.63 73 0.717 0.405 0.194- 20 1.62 18 1.63 74 0.707 0.435 0.514- 21 1.60 19 1.63 75 0.760 0.097 0.360- 15 1.62 16 1.62 76 0.668 0.099 0.650- 17 1.65 30 1.67 77 0.509 0.185 0.338- 15 1.62 2 1.62 78 0.393 0.152 0.661- 30 1.62 3 1.65 79 0.555 0.488 0.105- 108 1.00 18 1.61 80 0.589 0.578 0.438- 19 1.62 22 1.62 81 0.827 0.695 0.251- 23 1.62 27 1.63 82 0.843 0.717 0.585- 28 1.64 24 1.66 83 0.656 0.735 0.107- 109 0.97 25 1.66 84 0.649 0.830 0.411- 26 1.62 22 1.62 85 0.891 0.944 0.281- 16 1.62 27 1.63 86 0.887 0.978 0.594- 17 1.66 28 1.72 87 0.986 0.834 0.183- 27 1.62 11 1.62 88 0.938 0.828 0.486- 12 1.63 28 1.68 89 0.728 0.909 0.191- 27 1.62 25 1.63 90 0.694 0.905 0.519- 28 1.64 26 1.66 91 0.777 0.621 0.360- 22 1.61 23 1.62 92 0.668 0.581 0.646- 24 1.63 31 1.63 93 0.521 0.681 0.334- 22 1.62 9 1.62 94 0.418 0.587 0.680- 31 1.63 10 1.66 95 0.570 0.347 0.689- 30 1.62 31 1.64 96 0.539 0.261 0.580- 110 0.98 30 1.65 97 0.827 0.776 0.698- 112 0.97 24 1.63 98 0.121 0.367 0.674- 113 0.98 29 1.62 99 0.176 0.642 0.632- 114 0.97 10 1.63 100 0.611 0.550 0.760- 115 0.97 31 1.65 101 0.362 0.695 0.799- 116 0.97 117 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 0.082 0.011 0.620- 45 0.98 112 0.767 0.855 0.694- 97 0.97 113 0.151 0.271 0.677- 98 0.98 114 0.130 0.609 0.666- 99 0.97 115 0.707 0.539 0.770- 100 0.97 116 0.449 0.646 0.800- 101 0.97 117 0.343 0.696 0.758- 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 0.302321020 0.087552440 0.608514950 0.101505090 0.394800890 0.149396730 0.094500930 0.379254990 0.462287630 0.352544350 0.368142890 0.228349920 0.346090560 0.344192810 0.536011870 0.129931190 0.628481880 0.381694370 0.380687870 0.621551870 0.306382490 0.331995350 0.588374130 0.618643250 0.114591750 0.893315570 0.146303740 0.089363040 0.873287100 0.463284370 0.360695780 0.869046620 0.228215260 0.347326880 0.838172420 0.539283210 0.625871170 0.170492830 0.386450170 0.870542010 0.096205750 0.307921610 0.814524260 0.121082650 0.616754280 0.597741670 0.366303200 0.148258790 0.601094730 0.421982620 0.460705990 0.847977380 0.344851180 0.229207620 0.840105910 0.352500960 0.535866700 0.633249870 0.676118660 0.384866170 0.876939460 0.601922530 0.304795670 0.817568660 0.654971470 0.649737510 0.605048260 0.866828810 0.147321180 0.591114920 0.922174830 0.462946460 0.858074970 0.847602800 0.226156010 0.843010450 0.855080630 0.544404410 0.965200050 0.385780870 0.651293370 0.543297060 0.216266790 0.647672590 0.565502050 0.514739690 0.693810000 0.072547710 0.014514230 0.103073870 0.082462280 0.028032950 0.438210170 0.302433900 0.240054190 0.268136210 0.297848700 0.185694460 0.551745650 0.155377600 0.267973470 0.107323060 0.157147340 0.275867080 0.414711210 0.419133920 0.488873600 0.267613630 0.360665820 0.434982870 0.594751190 0.466145670 0.308220310 0.183813540 0.449404890 0.374230920 0.480382830 0.223678930 0.434804240 0.194128540 0.200162730 0.407134440 0.513049990 0.268303470 0.069554680 0.356021960 0.151948460 0.068071450 0.637814840 0.014977020 0.143995640 0.335854020 0.897293880 0.229046900 0.658635240 0.051752090 0.519632810 0.109437080 0.071863500 0.526388760 0.430994670 0.309286780 0.741453380 0.267959750 0.381626530 0.688068880 0.565990410 0.166765770 0.761914780 0.106381600 0.145008760 0.777587070 0.411852740 0.422718310 0.991544910 0.268027310 0.377944160 0.945159500 0.591000490 0.477563390 0.808700190 0.185321140 0.440804600 0.869538620 0.483365540 0.234484590 0.934279950 0.191899200 0.188353390 0.861477270 0.519403380 0.278047300 0.576667420 0.358149440 0.029693650 0.641605210 0.326713360 0.916517540 0.533769250 0.679907390 0.558936860 0.987112910 0.104242560 0.576514180 0.079560130 0.441229100 0.818402230 0.194216080 0.256218100 0.786003510 0.200741560 0.556155340 0.651463830 0.236125840 0.108005680 0.659781030 0.323992910 0.409940360 0.880049050 0.444190060 0.283287380 0.925954020 0.426816970 0.585738750 0.976088160 0.328623690 0.185624160 0.947427580 0.325797120 0.486854530 0.717237120 0.404613360 0.194278260 0.707365300 0.434950990 0.514261580 0.759774050 0.096805540 0.359557990 0.667585070 0.098946780 0.650307530 0.509230030 0.185260820 0.337651730 0.393277460 0.152047320 0.661374600 0.555169270 0.488305960 0.105449850 0.588838090 0.578330570 0.437799000 0.827126940 0.694994720 0.251159150 0.843300130 0.717381340 0.584774230 0.655579720 0.735173520 0.107241830 0.649412750 0.830028500 0.410661540 0.890537430 0.943917800 0.281303810 0.887371380 0.977749330 0.593612480 0.986075910 0.833925820 0.182596780 0.937623570 0.827905250 0.485738310 0.727744020 0.908842650 0.191363940 0.694421050 0.905243630 0.519010550 0.777189760 0.621330640 0.359507640 0.668197470 0.580933660 0.646002470 0.521155360 0.680751250 0.333947090 0.418419000 0.587181880 0.679787070 0.570427240 0.346717950 0.688829420 0.538952260 0.261146530 0.579586770 0.826959860 0.775920980 0.697941770 0.121270330 0.367082320 0.674362430 0.176328490 0.641966870 0.631500040 0.610582220 0.549874740 0.760011110 0.362077440 0.694857570 0.799468320 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 0.615509140 0.223491750 0.557160020 0.081687630 0.011194480 0.619727800 0.766561280 0.854708830 0.694309370 0.150803940 0.271209590 0.676663160 0.130184820 0.609432850 0.665802450 0.707023980 0.538769150 0.769974200 0.448739740 0.645747690 0.800477490 0.343049930 0.695826010 0.758053230 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 0.30232102 0.08755244 0.60851495 0.10150509 0.39480089 0.14939673 0.09450093 0.37925499 0.46228763 0.35254435 0.36814289 0.22834992 0.34609056 0.34419281 0.53601187 0.12993119 0.62848188 0.38169437 0.38068787 0.62155187 0.30638249 0.33199535 0.58837413 0.61864325 0.11459175 0.89331557 0.14630374 0.08936304 0.87328710 0.46328437 0.36069578 0.86904662 0.22821526 0.34732688 0.83817242 0.53928321 0.62587117 0.17049283 0.38645017 0.87054201 0.09620575 0.30792161 0.81452426 0.12108265 0.61675428 0.59774167 0.36630320 0.14825879 0.60109473 0.42198262 0.46070599 0.84797738 0.34485118 0.22920762 0.84010591 0.35250096 0.53586670 0.63324987 0.67611866 0.38486617 0.87693946 0.60192253 0.30479567 0.81756866 0.65497147 0.64973751 0.60504826 0.86682881 0.14732118 0.59111492 0.92217483 0.46294646 0.85807497 0.84760280 0.22615601 0.84301045 0.85508063 0.54440441 0.96520005 0.38578087 0.65129337 0.54329706 0.21626679 0.64767259 0.56550205 0.51473969 0.69381000 0.07254771 0.01451423 0.10307387 0.08246228 0.02803295 0.43821017 0.30243390 0.24005419 0.26813621 0.29784870 0.18569446 0.55174565 0.15537760 0.26797347 0.10732306 0.15714734 0.27586708 0.41471121 0.41913392 0.48887360 0.26761363 0.36066582 0.43498287 0.59475119 0.46614567 0.30822031 0.18381354 0.44940489 0.37423092 0.48038283 0.22367893 0.43480424 0.19412854 0.20016273 0.40713444 0.51304999 0.26830347 0.06955468 0.35602196 0.15194846 0.06807145 0.63781484 0.01497702 0.14399564 0.33585402 0.89729388 0.22904690 0.65863524 0.05175209 0.51963281 0.10943708 0.07186350 0.52638876 0.43099467 0.30928678 0.74145338 0.26795975 0.38162653 0.68806888 0.56599041 0.16676577 0.76191478 0.10638160 0.14500876 0.77758707 0.41185274 0.42271831 0.99154491 0.26802731 0.37794416 0.94515950 0.59100049 0.47756339 0.80870019 0.18532114 0.44080460 0.86953862 0.48336554 0.23448459 0.93427995 0.19189920 0.18835339 0.86147727 0.51940338 0.27804730 0.57666742 0.35814944 0.02969365 0.64160521 0.32671336 0.91651754 0.53376925 0.67990739 0.55893686 0.98711291 0.10424256 0.57651418 0.07956013 0.44122910 0.81840223 0.19421608 0.25621810 0.78600351 0.20074156 0.55615534 0.65146383 0.23612584 0.10800568 0.65978103 0.32399291 0.40994036 0.88004905 0.44419006 0.28328738 0.92595402 0.42681697 0.58573875 0.97608816 0.32862369 0.18562416 0.94742758 0.32579712 0.48685453 0.71723712 0.40461336 0.19427826 0.70736530 0.43495099 0.51426158 0.75977405 0.09680554 0.35955799 0.66758507 0.09894678 0.65030753 0.50923003 0.18526082 0.33765173 0.39327746 0.15204732 0.66137460 0.55516927 0.48830596 0.10544985 0.58883809 0.57833057 0.43779900 0.82712694 0.69499472 0.25115915 0.84330013 0.71738134 0.58477423 0.65557972 0.73517352 0.10724183 0.64941275 0.83002850 0.41066154 0.89053743 0.94391780 0.28130381 0.88737138 0.97774933 0.59361248 0.98607591 0.83392582 0.18259678 0.93762357 0.82790525 0.48573831 0.72774402 0.90884265 0.19136394 0.69442105 0.90524363 0.51901055 0.77718976 0.62133064 0.35950764 0.66819747 0.58093366 0.64600247 0.52115536 0.68075125 0.33394709 0.41841900 0.58718188 0.67978707 0.57042724 0.34671795 0.68882942 0.53895226 0.26114653 0.57958677 0.82695986 0.77592098 0.69794177 0.12127033 0.36708232 0.67436243 0.17632849 0.64196687 0.63150004 0.61058222 0.54987474 0.76001111 0.36207744 0.69485757 0.79946832 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 0.61550914 0.22349175 0.55716002 0.08168763 0.01119448 0.61972780 0.76656128 0.85470883 0.69430937 0.15080394 0.27120959 0.67666316 0.13018482 0.60943285 0.66580245 0.70702398 0.53876915 0.76997420 0.44873974 0.64574769 0.80047749 0.34304993 0.69582601 0.75805323 position of ions in cartesian coordinates (Angst): 1.25824390 1.24101145 9.03690520 3.65212271 1.18155697 7.18929855 2.94591276 0.85313899 14.25609352 0.98909808 3.84706621 3.50001878 0.92084730 3.69558198 10.83032666 3.43530496 3.58730213 5.34970885 3.37241717 3.35392488 12.55751457 1.26609109 6.12412855 8.94221356 3.70954443 6.05660032 7.17783093 3.23506893 5.73330580 14.49337610 1.11661868 8.70475278 3.42755720 0.87078206 8.50958895 10.85367797 3.51473510 8.46826836 5.34655408 3.38446426 8.16742028 12.63415447 6.09868896 1.66133669 9.05363092 8.48283992 0.93745961 7.21388894 7.93698504 1.17986809 14.44912191 5.82458611 3.56937560 3.47335949 5.85725940 4.11193368 10.79327251 8.26296294 3.36034025 5.36980277 8.18626082 3.43488215 12.55411357 6.17058937 6.58831658 9.01652147 8.54517872 5.86532575 7.14065542 7.96665065 6.38225159 15.22184247 5.89578386 8.44665731 3.45139346 5.76001294 8.98596664 10.84576152 8.36135709 8.25931292 5.29831063 8.21456359 8.33217928 12.75413231 9.40521815 3.75917225 15.25829266 5.29406041 2.10737281 15.17346618 5.51043294 5.01578826 16.25435866 0.70692810 0.14143130 2.41478164 0.80353884 0.27316204 10.26624764 2.94701270 2.33916484 6.28180932 2.90233304 1.80946624 12.92612053 1.51404906 2.61121924 2.51433031 1.53129397 2.68813710 9.71572152 4.08417504 4.76374080 6.26956649 3.51444316 4.23861228 13.93364056 4.54227258 3.00339733 4.30632479 4.37914506 3.64662584 11.25425522 2.17959907 4.23687165 4.54798131 1.95044969 3.96724827 12.01957099 2.61443487 0.67776306 8.34076855 1.48063442 0.66330999 14.94252197 0.14594088 1.40313959 7.86828051 8.74351870 2.23190629 15.43029564 0.50428893 5.06346838 2.56385689 0.70026094 5.12930052 10.09720521 3.01378936 7.22495900 6.27767528 3.71869103 6.70476335 13.25984221 1.62501903 7.42434143 2.49227408 1.41301176 7.57705724 9.64875420 4.11910248 9.66193090 6.27925805 3.68280884 9.20993662 13.84577036 4.65353049 7.88023344 4.34164437 4.29534108 8.47306257 11.32413319 2.28489288 9.10392280 4.49575305 1.83537571 8.39451019 12.16841618 2.70938187 5.61923187 8.39061047 0.28934443 6.25200648 7.65413605 8.93084020 5.20121838 15.92865276 5.44645962 9.61874407 2.44216134 5.61773865 0.77525937 10.33697416 7.97477322 1.89250363 6.00259566 7.65906972 1.95609000 13.02942934 6.34807203 2.30088575 2.53032251 6.42911749 3.15709059 9.60395157 8.57547956 4.32833009 6.63676609 9.02279228 4.15904114 13.72250000 9.51131538 3.20221439 4.34874342 9.23203752 3.17467139 11.40587214 6.98898801 3.94268206 4.55148891 6.89279384 4.23830163 12.04795573 7.40348147 0.94330416 8.42360953 6.50516255 0.96416909 15.23519671 4.96210037 1.80524071 7.91039668 3.83222142 1.48159774 15.49447249 5.40974702 4.75820953 2.47044534 5.73782678 5.63543814 10.25661488 8.05978958 6.77225095 5.88407620 8.21738632 6.99039334 13.69990353 6.38817858 7.16376603 2.51242728 6.32808565 8.08806331 9.62084715 8.67768169 9.19783710 6.59029564 8.64683069 9.52750235 13.90696323 9.60863921 8.12604005 4.27781893 9.13650411 8.06737369 11.37972169 7.09137061 8.85605361 4.48321315 6.76666093 8.82098361 12.15921308 7.57318572 6.05444458 8.42242995 6.51112997 5.66080348 15.13433915 5.07830460 6.63345802 7.82360556 4.07720863 5.72168814 15.92583394 5.55842556 3.37853065 16.13767523 5.25172329 2.54469536 13.57837338 8.05816150 7.56082232 16.35115645 1.18169690 3.57696759 15.79874721 1.71820123 6.25553061 14.79458086 5.94970854 5.35815543 17.80529708 3.52819844 6.77091452 18.72968797 1.01463687 1.08523349 2.51103380 1.95567547 2.89529433 1.69761093 0.94436278 5.95777508 2.56479939 2.05617790 7.67303333 1.65822080 5.78160430 0.81113337 2.52924437 6.72430354 2.56640706 1.67514073 5.78423829 5.68039249 2.53561693 6.77778728 7.41648702 1.65928746 5.99771802 2.17777513 13.05296666 0.79599041 0.10908260 14.51878459 7.46961841 8.32855635 16.26605774 1.46948185 2.64275303 15.85264798 1.26856255 5.93850871 15.59820674 6.88946791 5.24993900 18.03870917 4.37266362 6.29237213 18.75333048 3.34278829 6.78035131 17.75942850 -------------------------------------------------------------------------------------------------------- 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 426148. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12082. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1349 Maximum index for augmentation-charges 1355 (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) : 0.4230986E+04 (-0.2386307E+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 = 45833.76262665 -Hartree energ DENC = -75939.74692284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.76629824 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.01050101 eigenvalues EBANDS = -1935.84525156 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4230.98616588 eV energy without entropy = 4230.99666689 energy(sigma->0) = 4230.98966622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.4661788E+04 (-0.4558675E+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 = 45833.76262665 -Hartree energ DENC = -75939.74692284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.76629824 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01565205 eigenvalues EBANDS = -6597.65893270 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.80136221 eV energy without entropy = -430.81701425 energy(sigma->0) = -430.80657956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5126667E+03 (-0.5104629E+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 = 45833.76262665 -Hartree energ DENC = -75939.74692284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.76629824 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01193352 eigenvalues EBANDS = -7110.32189007 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.46803811 eV energy without entropy = -943.47997163 energy(sigma->0) = -943.47201595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1220941E+02 (-0.1216391E+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 = 45833.76262665 -Hartree energ DENC = -75939.74692284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.76629824 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01188273 eigenvalues EBANDS = -7122.53125116 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.67744999 eV energy without entropy = -955.68933272 energy(sigma->0) = -955.68141090 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.4016691E+00 (-0.4011300E+00) number of electron 559.9999812 magnetization augmentation part 51.8855557 magnetization Broyden mixing: rms(total) = 0.81244E+01 rms(broyden)= 0.81188E+01 rms(prec ) = 0.84361E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45833.76262665 -Hartree energ DENC = -75939.74692284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.76629824 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01187170 eigenvalues EBANDS = -7122.93290921 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -956.07911906 eV energy without entropy = -956.09099076 energy(sigma->0) = -956.08307629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1080669E+03 (-0.4711406E+02) number of electron 559.9999851 magnetization augmentation part 42.2398365 magnetization Broyden mixing: rms(total) = 0.37629E+01 rms(broyden)= 0.37606E+01 rms(prec ) = 0.37956E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1344 1.1344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45833.76262665 -Hartree energ DENC = -77244.78817964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.74606395 PAW double counting = 45911.78811258 -45515.15148246 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -5770.09814610 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -848.01223821 eV energy without entropy = -848.02383403 energy(sigma->0) = -848.01610348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4635278E+00 (-0.1436867E+01) number of electron 559.9999853 magnetization augmentation part 41.5621580 magnetization Broyden mixing: rms(total) = 0.14620E+01 rms(broyden)= 0.14618E+01 rms(prec ) = 0.14900E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2792 1.2792 1.2792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45833.76262665 -Hartree energ DENC = -77452.64243004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.88630042 PAW double counting = 65562.33369630 -65165.36024211 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5573.25742841 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.54871037 eV energy without entropy = -847.56030621 energy(sigma->0) = -847.55257565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3350694E+00 (-0.9577893E-01) number of electron 559.9999852 magnetization augmentation part 41.7753458 magnetization Broyden mixing: rms(total) = 0.59263E+00 rms(broyden)= 0.59261E+00 rms(prec ) = 0.60986E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5580 1.0864 1.0864 2.5012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45833.76262665 -Hartree energ DENC = -77549.76589814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.87044352 PAW double counting = 75618.85688459 -75221.93680353 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5479.72966087 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21364094 eV energy without entropy = -847.22523678 energy(sigma->0) = -847.21750622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4387728E-01 (-0.4108568E-01) number of electron 559.9999852 magnetization augmentation part 41.7007464 magnetization Broyden mixing: rms(total) = 0.85770E-01 rms(broyden)= 0.85726E-01 rms(prec ) = 0.96193E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5011 2.5216 1.0373 1.0373 1.4083 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45833.76262665 -Hartree energ DENC = -77673.71285180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.77840889 PAW double counting = 83456.68379506 -83060.33746205 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5361.07304724 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.16976366 eV energy without entropy = -847.18135950 energy(sigma->0) = -847.17362894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.6769048E-02 (-0.7073647E-02) number of electron 559.9999852 magnetization augmentation part 41.6576501 magnetization Broyden mixing: rms(total) = 0.59046E-01 rms(broyden)= 0.59017E-01 rms(prec ) = 0.67170E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3853 2.5549 1.6641 1.0263 1.0263 0.6551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45833.76262665 -Hartree energ DENC = -77696.82982518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.33232148 PAW double counting = 83017.78822844 -82621.40579284 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5338.55285809 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.17653271 eV energy without entropy = -847.18812855 energy(sigma->0) = -847.18039799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.4694313E-04 (-0.6497565E-03) number of electron 559.9999852 magnetization augmentation part 41.6710817 magnetization Broyden mixing: rms(total) = 0.33373E-01 rms(broyden)= 0.33370E-01 rms(prec ) = 0.42117E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4762 2.5016 2.2561 1.0311 1.0311 1.0187 1.0187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45833.76262665 -Hartree energ DENC = -77707.47136261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.43590209 PAW double counting = 82806.55245301 -82410.08857926 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5328.09629248 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.17648577 eV energy without entropy = -847.18808161 energy(sigma->0) = -847.18035105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3039 total energy-change (2. order) :-0.1547819E-02 (-0.6981547E-03) number of electron 559.9999852 magnetization augmentation part 41.6716362 magnetization Broyden mixing: rms(total) = 0.11666E-01 rms(broyden)= 0.11653E-01 rms(prec ) = 0.20649E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5044 2.9548 2.5204 1.1478 1.1478 0.9042 0.9279 0.9279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45833.76262665 -Hartree energ DENC = -77724.35709886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57583274 PAW double counting = 82484.94152751 -82088.41109107 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5311.41859738 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.17803359 eV energy without entropy = -847.18962943 energy(sigma->0) = -847.18189887 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.3366887E-02 (-0.4311450E-03) number of electron 559.9999852 magnetization augmentation part 41.6768195 magnetization Broyden mixing: rms(total) = 0.13389E-01 rms(broyden)= 0.13383E-01 rms(prec ) = 0.17479E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5030 3.1258 2.5413 1.1477 1.1477 1.1448 1.1448 0.8859 0.8859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45833.76262665 -Hartree energ DENC = -77736.80153201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.64615906 PAW double counting = 82388.50279324 -81991.92427587 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5299.09593836 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.18140048 eV energy without entropy = -847.19299632 energy(sigma->0) = -847.18526576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.3879828E-02 (-0.2778796E-03) number of electron 559.9999852 magnetization augmentation part 41.6761031 magnetization Broyden mixing: rms(total) = 0.93698E-02 rms(broyden)= 0.93616E-02 rms(prec ) = 0.12236E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6014 3.5043 2.4427 2.2169 1.1396 1.1396 0.9019 1.0307 1.0183 1.0183 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45833.76262665 -Hartree energ DENC = -77743.92239185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.67214970 PAW double counting = 82436.11139460 -82039.53264324 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5292.00518298 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.18528030 eV energy without entropy = -847.19687614 energy(sigma->0) = -847.18914558 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.4859299E-02 (-0.1239170E-03) number of electron 559.9999852 magnetization augmentation part 41.6741191 magnetization Broyden mixing: rms(total) = 0.36806E-02 rms(broyden)= 0.36744E-02 rms(prec ) = 0.54248E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7115 4.8047 2.7697 2.4863 1.0796 1.0796 1.0845 1.0845 0.9242 0.9242 0.8780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45833.76262665 -Hartree energ DENC = -77752.57095976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.70694185 PAW double counting = 82535.67575796 -82139.10454580 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5283.38872734 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.19013960 eV energy without entropy = -847.20173544 energy(sigma->0) = -847.19400488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.2168421E-02 (-0.4023086E-04) number of electron 559.9999852 magnetization augmentation part 41.6728570 magnetization Broyden mixing: rms(total) = 0.36716E-02 rms(broyden)= 0.36703E-02 rms(prec ) = 0.43355E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7117 5.3214 2.8259 2.4700 1.0201 1.0201 1.0247 1.0247 1.1685 1.1381 0.9594 0.8558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45833.76262665 -Hartree energ DENC = -77756.58730877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.71141542 PAW double counting = 82550.67990628 -82154.11274823 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5279.37496621 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.19230802 eV energy without entropy = -847.20390386 energy(sigma->0) = -847.19617330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1036373E-02 (-0.1990642E-04) number of electron 559.9999852 magnetization augmentation part 41.6730233 magnetization Broyden mixing: rms(total) = 0.25165E-02 rms(broyden)= 0.25149E-02 rms(prec ) = 0.29831E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7265 5.6440 2.8273 2.4583 1.3377 1.3377 1.2719 1.0549 1.0549 0.8752 0.8752 0.9904 0.9904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45833.76262665 -Hartree energ DENC = -77757.68312748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.70654367 PAW double counting = 82535.47619961 -82138.90980226 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5278.27455140 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.19334440 eV energy without entropy = -847.20494024 energy(sigma->0) = -847.19720968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2328 total energy-change (2. order) :-0.7130708E-03 (-0.2669511E-05) number of electron 559.9999852 magnetization augmentation part 41.6732616 magnetization Broyden mixing: rms(total) = 0.13522E-02 rms(broyden)= 0.13519E-02 rms(prec ) = 0.17215E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8719 6.8894 3.2434 2.5154 2.5032 0.9667 0.9667 1.1779 1.1779 1.0475 1.0475 0.8671 0.9660 0.9660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45833.76262665 -Hartree energ DENC = -77758.36031100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.70346145 PAW double counting = 82525.00043965 -82128.43494205 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5277.59409900 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.19405747 eV energy without entropy = -847.20565331 energy(sigma->0) = -847.19792275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2706 total energy-change (2. order) :-0.5565931E-03 (-0.4187548E-05) number of electron 559.9999852 magnetization augmentation part 41.6736141 magnetization Broyden mixing: rms(total) = 0.72493E-03 rms(broyden)= 0.72417E-03 rms(prec ) = 0.86739E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8571 7.0901 3.4041 2.6067 2.4824 1.2401 1.2401 0.9855 0.9855 1.0284 1.0284 0.8698 0.8698 1.0845 1.0845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45833.76262665 -Hartree energ DENC = -77759.07614336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.70073940 PAW double counting = 82517.53496229 -82120.97030826 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5276.87525762 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.19461406 eV energy without entropy = -847.20620990 energy(sigma->0) = -847.19847934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2661 total energy-change (2. order) :-0.9080301E-04 (-0.3176175E-05) number of electron 559.9999852 magnetization augmentation part 41.6733329 magnetization Broyden mixing: rms(total) = 0.68319E-03 rms(broyden)= 0.68204E-03 rms(prec ) = 0.75933E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8157 7.3313 3.5221 2.8016 2.4769 1.2591 1.2591 0.9806 0.9806 1.1223 1.1223 0.9134 0.9134 0.9550 0.7989 0.7989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45833.76262665 -Hartree energ DENC = -77759.20777783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.70366597 PAW double counting = 82519.29652684 -82122.73165664 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5276.74685669 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.19470486 eV energy without entropy = -847.20630070 energy(sigma->0) = -847.19857014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.3428598E-04 (-0.3319751E-06) number of electron 559.9999852 magnetization augmentation part 41.6734769 magnetization Broyden mixing: rms(total) = 0.58771E-03 rms(broyden)= 0.58767E-03 rms(prec ) = 0.63680E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8236 7.4134 3.7462 2.8126 2.4459 1.6433 1.2553 1.2553 1.0550 1.0550 0.8629 0.8976 0.8976 0.9772 0.9772 0.9418 0.9418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45833.76262665 -Hartree energ DENC = -77759.25451769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.70337575 PAW double counting = 82518.62821577 -82122.06227193 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5276.70093453 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.19473915 eV energy without entropy = -847.20633499 energy(sigma->0) = -847.19860443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.2072467E-04 (-0.2157646E-06) number of electron 559.9999852 magnetization augmentation part 41.6735148 magnetization Broyden mixing: rms(total) = 0.26589E-03 rms(broyden)= 0.26577E-03 rms(prec ) = 0.30121E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9012 7.8081 4.6680 2.9259 2.4972 2.2205 0.9833 0.9833 1.2444 1.2444 0.9710 0.9710 1.0114 1.0114 1.0275 1.0275 0.8624 0.8624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45833.76262665 -Hartree energ DENC = -77759.29699023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.70392386 PAW double counting = 82520.86202486 -82124.29550431 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5276.65960752 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.19475987 eV energy without entropy = -847.20635571 energy(sigma->0) = -847.19862515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.8496900E-05 (-0.1638079E-06) number of electron 559.9999852 magnetization augmentation part 41.6735148 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45833.76262665 -Hartree energ DENC = -77759.35671318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.70453240 PAW double counting = 82521.28595893 -82124.71917214 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5276.60076787 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.19476837 eV energy without entropy = -847.20636421 energy(sigma->0) = -847.19863365 -------------------------------------------------------------------------------------------------------- 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 -90.3066 2 -90.2980 3 -90.2500 4 -89.9458 5 -90.0624 6 -90.2158 7 -90.4267 8 -90.1783 9 -90.2382 10 -90.2445 11 -89.9166 12 -90.4403 13 -90.2027 14 -90.3752 15 -90.4588 16 -90.2787 17 -91.1996 18 -89.9620 19 -90.4018 20 -90.1872 21 -90.4740 22 -90.2425 23 -90.1689 24 -90.6562 25 -89.9394 26 -90.5878 27 -90.1806 28 -91.1977 29 -90.7926 30 -90.7030 31 -90.5340 32 -75.4304 33 -76.3132 34 -76.1479 35 -76.0066 36 -76.4459 37 -76.1221 38 -76.1393 39 -75.9386 40 -76.0553 41 -76.2447 42 -76.0630 43 -75.7072 44 -76.1950 45 -76.3156 46 -76.1944 47 -76.7511 48 -75.4600 49 -75.9671 50 -76.0985 51 -76.1759 52 -76.4101 53 -76.2112 54 -76.1559 55 -76.2256 56 -76.0421 57 -76.3565 58 -76.0420 59 -76.3721 60 -76.1167 61 -76.0688 62 -76.5231 63 -75.4624 64 -76.5192 65 -76.1298 66 -76.9410 67 -76.5012 68 -76.4330 69 -76.1130 70 -76.6031 71 -76.0653 72 -76.3726 73 -76.0505 74 -76.5482 75 -76.2731 76 -76.8028 77 -76.2903 78 -76.4049 79 -75.4894 80 -76.1127 81 -76.0838 82 -76.5256 83 -76.4820 84 -76.2468 85 -76.1562 86 -76.9496 87 -76.0401 88 -76.5363 89 -76.0321 90 -76.4933 91 -76.1773 92 -76.3030 93 -76.1875 94 -76.3838 95 -76.6195 96 -76.5989 97 -76.3070 98 -76.3996 99 -76.0648 100 -76.4278 101 -74.7414 102 -38.9182 103 -40.6547 104 -38.9537 105 -40.6025 106 -38.9357 107 -40.7067 108 -38.9646 109 -40.6839 110 -40.5038 111 -40.3228 112 -40.5802 113 -40.2885 114 -40.1805 115 -40.6504 116 -38.7104 117 -38.6235 E-fermi : -1.2400 XC(G=0): -6.1513 alpha+bet : -5.8974 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.4517 2.00000 2 -21.8817 2.00000 3 -21.8701 2.00000 4 -21.7403 2.00000 5 -21.6405 2.00000 6 -21.6158 2.00000 7 -21.5642 2.00000 8 -21.4786 2.00000 9 -21.4538 2.00000 10 -21.4080 2.00000 11 -21.3834 2.00000 12 -21.3595 2.00000 13 -21.2990 2.00000 14 -21.2415 2.00000 15 -21.1311 2.00000 16 -21.1032 2.00000 17 -21.0981 2.00000 18 -21.0811 2.00000 19 -21.0421 2.00000 20 -21.0181 2.00000 21 -20.9555 2.00000 22 -20.8849 2.00000 23 -20.8735 2.00000 24 -20.7845 2.00000 25 -20.7719 2.00000 26 -20.7320 2.00000 27 -20.6416 2.00000 28 -20.5751 2.00000 29 -20.5478 2.00000 30 -20.5091 2.00000 31 -20.4552 2.00000 32 -20.4160 2.00000 33 -20.3962 2.00000 34 -20.3691 2.00000 35 -20.3394 2.00000 36 -20.3258 2.00000 37 -20.3077 2.00000 38 -20.2635 2.00000 39 -20.2119 2.00000 40 -20.1619 2.00000 41 -20.1455 2.00000 42 -20.1319 2.00000 43 -20.1274 2.00000 44 -20.0780 2.00000 45 -20.0681 2.00000 46 -20.0323 2.00000 47 -20.0040 2.00000 48 -19.9781 2.00000 49 -19.9602 2.00000 50 -19.9491 2.00000 51 -19.9313 2.00000 52 -19.9045 2.00000 53 -19.8852 2.00000 54 -19.8586 2.00000 55 -19.8516 2.00000 56 -19.8107 2.00000 57 -19.8039 2.00000 58 -19.7767 2.00000 59 -19.7623 2.00000 60 -19.7352 2.00000 61 -19.7288 2.00000 62 -19.6898 2.00000 63 -19.6831 2.00000 64 -19.6761 2.00000 65 -19.6536 2.00000 66 -19.6464 2.00000 67 -19.5703 2.00000 68 -19.5388 2.00000 69 -19.5037 2.00000 70 -19.3965 2.00000 71 -11.7198 2.00000 72 -11.2931 2.00000 73 -11.1726 2.00000 74 -10.9868 2.00000 75 -10.9392 2.00000 76 -10.9119 2.00000 77 -10.8842 2.00000 78 -10.7788 2.00000 79 -10.7668 2.00000 80 -10.7405 2.00000 81 -10.5003 2.00000 82 -10.1091 2.00000 83 -10.0018 2.00000 84 -9.9847 2.00000 85 -9.9665 2.00000 86 -9.9505 2.00000 87 -9.9367 2.00000 88 -9.8767 2.00000 89 -9.8617 2.00000 90 -9.7257 2.00000 91 -9.6508 2.00000 92 -9.5334 2.00000 93 -9.1531 2.00000 94 -9.0775 2.00000 95 -8.9661 2.00000 96 -8.9329 2.00000 97 -8.8631 2.00000 98 -8.8314 2.00000 99 -8.8138 2.00000 100 -8.7475 2.00000 101 -8.7255 2.00000 102 -8.6448 2.00000 103 -8.5935 2.00000 104 -8.5186 2.00000 105 -8.4698 2.00000 106 -8.3935 2.00000 107 -8.3063 2.00000 108 -8.2428 2.00000 109 -8.1627 2.00000 110 -8.1278 2.00000 111 -8.1144 2.00000 112 -8.0384 2.00000 113 -8.0215 2.00000 114 -7.9900 2.00000 115 -7.9801 2.00000 116 -7.9676 2.00000 117 -7.9431 2.00000 118 -7.9202 2.00000 119 -7.8885 2.00000 120 -7.8817 2.00000 121 -7.8683 2.00000 122 -7.8386 2.00000 123 -7.8117 2.00000 124 -7.7808 2.00000 125 -7.7298 2.00000 126 -7.6938 2.00000 127 -7.6786 2.00000 128 -7.6382 2.00000 129 -7.6021 2.00000 130 -7.5458 2.00000 131 -7.5321 2.00000 132 -7.4795 2.00000 133 -7.4714 2.00000 134 -7.4455 2.00000 135 -7.4188 2.00000 136 -7.3666 2.00000 137 -7.2738 2.00000 138 -7.2493 2.00000 139 -7.1677 2.00000 140 -7.1007 2.00000 141 -6.9496 2.00000 142 -6.6738 2.00000 143 -6.2454 2.00000 144 -6.0203 2.00000 145 -5.9632 2.00000 146 -5.8134 2.00000 147 -5.7469 2.00000 148 -5.7462 2.00000 149 -5.6901 2.00000 150 -5.6636 2.00000 151 -5.6262 2.00000 152 -5.6160 2.00000 153 -5.5627 2.00000 154 -5.5218 2.00000 155 -5.5050 2.00000 156 -5.4724 2.00000 157 -5.4508 2.00000 158 -5.4409 2.00000 159 -5.3961 2.00000 160 -5.3876 2.00000 161 -5.3798 2.00000 162 -5.3638 2.00000 163 -5.3502 2.00000 164 -5.3124 2.00000 165 -5.2453 2.00000 166 -5.2385 2.00000 167 -5.2066 2.00000 168 -5.1773 2.00000 169 -5.1020 2.00000 170 -5.0631 2.00000 171 -5.0494 2.00000 172 -5.0354 2.00000 173 -5.0189 2.00000 174 -4.9969 2.00000 175 -4.9822 2.00000 176 -4.9403 2.00000 177 -4.9160 2.00000 178 -4.9008 2.00000 179 -4.8663 2.00000 180 -4.8549 2.00000 181 -4.8341 2.00000 182 -4.8235 2.00000 183 -4.8049 2.00000 184 -4.7953 2.00000 185 -4.7386 2.00000 186 -4.7286 2.00000 187 -4.7020 2.00000 188 -4.6967 2.00000 189 -4.6845 2.00000 190 -4.6695 2.00000 191 -4.6339 2.00000 192 -4.6038 2.00000 193 -4.5821 2.00000 194 -4.5802 2.00000 195 -4.5330 2.00000 196 -4.5078 2.00000 197 -4.4955 2.00000 198 -4.4604 2.00000 199 -4.4432 2.00000 200 -4.4307 2.00000 201 -4.3979 2.00000 202 -4.3893 2.00000 203 -4.3524 2.00000 204 -4.3350 2.00000 205 -4.3182 2.00000 206 -4.2915 2.00000 207 -4.2795 2.00000 208 -4.2536 2.00000 209 -4.2436 2.00000 210 -4.2156 2.00000 211 -4.1885 2.00000 212 -4.1644 2.00000 213 -4.1338 2.00000 214 -4.1074 2.00000 215 -4.0797 2.00000 216 -4.0491 2.00000 217 -4.0208 2.00000 218 -3.9731 2.00000 219 -3.9688 2.00000 220 -3.9391 2.00000 221 -3.9120 2.00000 222 -3.9021 2.00000 223 -3.8625 2.00000 224 -3.8574 2.00000 225 -3.8448 2.00000 226 -3.8234 2.00000 227 -3.8038 2.00000 228 -3.7785 2.00000 229 -3.7425 2.00000 230 -3.7312 2.00000 231 -3.7084 2.00000 232 -3.6950 2.00000 233 -3.6684 2.00000 234 -3.6544 2.00000 235 -3.6065 2.00000 236 -3.6013 2.00000 237 -3.5735 2.00000 238 -3.5584 2.00000 239 -3.5383 2.00000 240 -3.4951 2.00000 241 -3.4744 2.00000 242 -3.4621 2.00000 243 -3.4315 2.00000 244 -3.4180 2.00000 245 -3.3944 2.00000 246 -3.3815 2.00000 247 -3.3475 2.00000 248 -3.3391 2.00000 249 -3.3093 2.00000 250 -3.3045 2.00000 251 -3.2770 2.00000 252 -3.2549 2.00000 253 -3.2378 2.00000 254 -3.2158 2.00000 255 -3.1956 2.00000 256 -3.1708 2.00000 257 -3.1495 2.00000 258 -3.1328 2.00000 259 -3.0995 2.00000 260 -3.0777 2.00000 261 -3.0754 2.00000 262 -3.0522 2.00000 263 -3.0292 2.00000 264 -3.0093 2.00000 265 -2.9978 2.00000 266 -2.9824 2.00000 267 -2.9658 2.00000 268 -2.9458 2.00000 269 -2.8677 2.00000 270 -2.8401 2.00000 271 -2.8054 2.00000 272 -2.7480 2.00000 273 -2.7157 2.00000 274 -2.6889 2.00000 275 -2.6544 2.00000 276 -2.5539 2.00000 277 -2.4957 2.00000 278 -2.4582 2.00000 279 -2.4179 2.00000 280 -1.4083 1.99994 281 2.5415 -0.00000 282 3.1405 -0.00000 283 3.6244 -0.00000 284 4.0028 -0.00000 285 4.3688 0.00000 286 4.4706 0.00000 287 4.5009 0.00000 288 4.5617 0.00000 289 4.6094 0.00000 290 4.8009 0.00000 291 4.8368 0.00000 292 5.0888 0.00000 293 5.1628 0.00000 294 5.1957 0.00000 295 5.2405 0.00000 296 5.2914 0.00000 297 5.3609 0.00000 298 5.3752 0.00000 299 5.4392 0.00000 300 5.4813 0.00000 301 5.5883 0.00000 302 5.6314 0.00000 303 5.7085 0.00000 304 5.7122 0.00000 305 5.8503 0.00000 306 5.9083 0.00000 307 5.9784 0.00000 308 6.0265 0.00000 309 6.0803 0.00000 310 6.1093 0.00000 311 6.1896 0.00000 312 6.2250 0.00000 313 6.2515 0.00000 314 6.2583 0.00000 315 6.3393 0.00000 316 6.3523 0.00000 317 6.3677 0.00000 318 6.4134 0.00000 319 6.4513 0.00000 320 6.5168 0.00000 321 6.5470 0.00000 322 6.5619 0.00000 323 6.5651 0.00000 324 6.5890 0.00000 325 6.6338 0.00000 326 6.6510 0.00000 327 6.6628 0.00000 328 6.7511 0.00000 329 6.7652 0.00000 330 6.8054 0.00000 331 6.8246 0.00000 332 6.8400 0.00000 333 6.8534 0.00000 334 6.8778 0.00000 335 6.8849 0.00000 336 6.9249 0.00000 337 6.9876 0.00000 338 7.0028 0.00000 339 7.0447 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -22.4345 2.00000 2 -21.9564 2.00000 3 -21.8034 2.00000 4 -21.7032 2.00000 5 -21.6932 2.00000 6 -21.5933 2.00000 7 -21.5486 2.00000 8 -21.5086 2.00000 9 -21.4275 2.00000 10 -21.3821 2.00000 11 -21.3531 2.00000 12 -21.3137 2.00000 13 -21.2956 2.00000 14 -21.2853 2.00000 15 -21.2560 2.00000 16 -21.2335 2.00000 17 -21.1996 2.00000 18 -21.1766 2.00000 19 -20.9803 2.00000 20 -20.9642 2.00000 21 -20.8545 2.00000 22 -20.8227 2.00000 23 -20.8071 2.00000 24 -20.7780 2.00000 25 -20.7035 2.00000 26 -20.6775 2.00000 27 -20.6443 2.00000 28 -20.6024 2.00000 29 -20.5871 2.00000 30 -20.5308 2.00000 31 -20.4632 2.00000 32 -20.4333 2.00000 33 -20.4130 2.00000 34 -20.3561 2.00000 35 -20.3124 2.00000 36 -20.2965 2.00000 37 -20.2428 2.00000 38 -20.2330 2.00000 39 -20.2104 2.00000 40 -20.1972 2.00000 41 -20.1772 2.00000 42 -20.1344 2.00000 43 -20.0971 2.00000 44 -20.0790 2.00000 45 -20.0340 2.00000 46 -20.0197 2.00000 47 -20.0111 2.00000 48 -19.9859 2.00000 49 -19.9719 2.00000 50 -19.9624 2.00000 51 -19.9302 2.00000 52 -19.9162 2.00000 53 -19.8892 2.00000 54 -19.8734 2.00000 55 -19.8515 2.00000 56 -19.8200 2.00000 57 -19.8118 2.00000 58 -19.7697 2.00000 59 -19.7558 2.00000 60 -19.7450 2.00000 61 -19.7328 2.00000 62 -19.7271 2.00000 63 -19.7206 2.00000 64 -19.6834 2.00000 65 -19.6630 2.00000 66 -19.6419 2.00000 67 -19.5612 2.00000 68 -19.5375 2.00000 69 -19.5034 2.00000 70 -19.3966 2.00000 71 -11.5077 2.00000 72 -11.3843 2.00000 73 -11.2141 2.00000 74 -11.0784 2.00000 75 -10.9896 2.00000 76 -10.9156 2.00000 77 -10.7011 2.00000 78 -10.6530 2.00000 79 -10.6007 2.00000 80 -10.5797 2.00000 81 -10.5695 2.00000 82 -10.5123 2.00000 83 -10.4253 2.00000 84 -10.3512 2.00000 85 -10.0284 2.00000 86 -9.9570 2.00000 87 -9.8732 2.00000 88 -9.7761 2.00000 89 -9.6451 2.00000 90 -9.3332 2.00000 91 -9.2688 2.00000 92 -9.2174 2.00000 93 -9.1840 2.00000 94 -9.1626 2.00000 95 -9.1493 2.00000 96 -9.1125 2.00000 97 -9.0749 2.00000 98 -8.9466 2.00000 99 -8.8126 2.00000 100 -8.7786 2.00000 101 -8.7331 2.00000 102 -8.6711 2.00000 103 -8.6040 2.00000 104 -8.5403 2.00000 105 -8.4736 2.00000 106 -8.3568 2.00000 107 -8.2470 2.00000 108 -8.2438 2.00000 109 -8.1491 2.00000 110 -8.1042 2.00000 111 -8.0815 2.00000 112 -8.0292 2.00000 113 -8.0252 2.00000 114 -8.0168 2.00000 115 -7.9929 2.00000 116 -7.9556 2.00000 117 -7.9222 2.00000 118 -7.9108 2.00000 119 -7.8741 2.00000 120 -7.8586 2.00000 121 -7.8292 2.00000 122 -7.8060 2.00000 123 -7.7756 2.00000 124 -7.7428 2.00000 125 -7.7320 2.00000 126 -7.7130 2.00000 127 -7.6972 2.00000 128 -7.6605 2.00000 129 -7.6387 2.00000 130 -7.5654 2.00000 131 -7.5616 2.00000 132 -7.5042 2.00000 133 -7.4630 2.00000 134 -7.4542 2.00000 135 -7.4282 2.00000 136 -7.4090 2.00000 137 -7.3293 2.00000 138 -7.2169 2.00000 139 -7.1384 2.00000 140 -7.1009 2.00000 141 -6.9366 2.00000 142 -6.7129 2.00000 143 -6.1728 2.00000 144 -6.0397 2.00000 145 -5.9464 2.00000 146 -5.8371 2.00000 147 -5.7690 2.00000 148 -5.7210 2.00000 149 -5.6963 2.00000 150 -5.6799 2.00000 151 -5.6516 2.00000 152 -5.6211 2.00000 153 -5.5606 2.00000 154 -5.5378 2.00000 155 -5.5118 2.00000 156 -5.4690 2.00000 157 -5.4388 2.00000 158 -5.3835 2.00000 159 -5.3536 2.00000 160 -5.3464 2.00000 161 -5.3268 2.00000 162 -5.3193 2.00000 163 -5.2894 2.00000 164 -5.2481 2.00000 165 -5.2437 2.00000 166 -5.2087 2.00000 167 -5.1872 2.00000 168 -5.1731 2.00000 169 -5.1353 2.00000 170 -5.1202 2.00000 171 -5.1184 2.00000 172 -5.0684 2.00000 173 -5.0566 2.00000 174 -5.0434 2.00000 175 -5.0058 2.00000 176 -4.9963 2.00000 177 -4.9789 2.00000 178 -4.9529 2.00000 179 -4.9223 2.00000 180 -4.8749 2.00000 181 -4.8389 2.00000 182 -4.8340 2.00000 183 -4.8107 2.00000 184 -4.7649 2.00000 185 -4.7515 2.00000 186 -4.7358 2.00000 187 -4.6836 2.00000 188 -4.6761 2.00000 189 -4.6471 2.00000 190 -4.6243 2.00000 191 -4.6018 2.00000 192 -4.5792 2.00000 193 -4.5354 2.00000 194 -4.5182 2.00000 195 -4.5088 2.00000 196 -4.4936 2.00000 197 -4.4810 2.00000 198 -4.4662 2.00000 199 -4.4419 2.00000 200 -4.4273 2.00000 201 -4.3903 2.00000 202 -4.3617 2.00000 203 -4.3598 2.00000 204 -4.3360 2.00000 205 -4.3010 2.00000 206 -4.2859 2.00000 207 -4.2631 2.00000 208 -4.2307 2.00000 209 -4.2278 2.00000 210 -4.2154 2.00000 211 -4.1635 2.00000 212 -4.1526 2.00000 213 -4.1279 2.00000 214 -4.1111 2.00000 215 -4.0838 2.00000 216 -4.0720 2.00000 217 -4.0585 2.00000 218 -4.0523 2.00000 219 -3.9744 2.00000 220 -3.9530 2.00000 221 -3.9100 2.00000 222 -3.8739 2.00000 223 -3.8598 2.00000 224 -3.8555 2.00000 225 -3.8387 2.00000 226 -3.8232 2.00000 227 -3.8155 2.00000 228 -3.8105 2.00000 229 -3.7813 2.00000 230 -3.7365 2.00000 231 -3.7313 2.00000 232 -3.7140 2.00000 233 -3.6741 2.00000 234 -3.6705 2.00000 235 -3.6528 2.00000 236 -3.6225 2.00000 237 -3.5989 2.00000 238 -3.5655 2.00000 239 -3.5384 2.00000 240 -3.5232 2.00000 241 -3.4909 2.00000 242 -3.4550 2.00000 243 -3.4333 2.00000 244 -3.3822 2.00000 245 -3.3745 2.00000 246 -3.3537 2.00000 247 -3.3412 2.00000 248 -3.3277 2.00000 249 -3.3020 2.00000 250 -3.2929 2.00000 251 -3.2728 2.00000 252 -3.2559 2.00000 253 -3.2373 2.00000 254 -3.2072 2.00000 255 -3.1768 2.00000 256 -3.1667 2.00000 257 -3.1323 2.00000 258 -3.1103 2.00000 259 -3.0884 2.00000 260 -3.0775 2.00000 261 -3.0683 2.00000 262 -3.0541 2.00000 263 -3.0405 2.00000 264 -3.0088 2.00000 265 -2.9884 2.00000 266 -2.9788 2.00000 267 -2.9559 2.00000 268 -2.9231 2.00000 269 -2.8786 2.00000 270 -2.8745 2.00000 271 -2.8056 2.00000 272 -2.7843 2.00000 273 -2.7311 2.00000 274 -2.6544 2.00000 275 -2.6257 2.00000 276 -2.5776 2.00000 277 -2.5080 2.00000 278 -2.4644 2.00000 279 -2.4582 2.00000 280 -1.4081 1.99956 281 2.8304 -0.00000 282 3.5605 -0.00000 283 3.6651 -0.00000 284 3.7227 -0.00000 285 3.9733 -0.00000 286 4.1753 0.00000 287 4.3303 0.00000 288 4.7494 0.00000 289 4.7607 0.00000 290 4.7742 0.00000 291 4.8326 0.00000 292 4.8563 0.00000 293 4.9136 0.00000 294 5.0848 0.00000 295 5.1486 0.00000 296 5.3019 0.00000 297 5.3671 0.00000 298 5.4454 0.00000 299 5.5528 0.00000 300 5.6283 0.00000 301 5.6736 0.00000 302 5.7272 0.00000 303 5.7716 0.00000 304 5.7833 0.00000 305 5.8085 0.00000 306 5.8885 0.00000 307 5.9880 0.00000 308 6.0668 0.00000 309 6.0981 0.00000 310 6.1332 0.00000 311 6.1539 0.00000 312 6.1808 0.00000 313 6.2502 0.00000 314 6.2893 0.00000 315 6.3004 0.00000 316 6.3645 0.00000 317 6.4130 0.00000 318 6.4379 0.00000 319 6.5121 0.00000 320 6.5309 0.00000 321 6.5521 0.00000 322 6.5941 0.00000 323 6.6280 0.00000 324 6.6512 0.00000 325 6.6640 0.00000 326 6.7133 0.00000 327 6.7434 0.00000 328 6.7600 0.00000 329 6.7904 0.00000 330 6.8108 0.00000 331 6.8288 0.00000 332 6.8574 0.00000 333 6.8703 0.00000 334 6.9056 0.00000 335 6.9292 0.00000 336 6.9420 0.00000 337 6.9683 0.00000 338 7.0063 0.00000 339 7.0669 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -22.4400 2.00000 2 -21.8866 2.00000 3 -21.8382 2.00000 4 -21.7510 2.00000 5 -21.7122 2.00000 6 -21.5682 2.00000 7 -21.5455 2.00000 8 -21.4908 2.00000 9 -21.4528 2.00000 10 -21.3625 2.00000 11 -21.3590 2.00000 12 -21.3362 2.00000 13 -21.2907 2.00000 14 -21.2851 2.00000 15 -21.2533 2.00000 16 -21.2243 2.00000 17 -21.1982 2.00000 18 -21.1008 2.00000 19 -21.0028 2.00000 20 -20.9763 2.00000 21 -20.8947 2.00000 22 -20.8692 2.00000 23 -20.7917 2.00000 24 -20.7604 2.00000 25 -20.7245 2.00000 26 -20.6906 2.00000 27 -20.6342 2.00000 28 -20.5855 2.00000 29 -20.5696 2.00000 30 -20.5348 2.00000 31 -20.4731 2.00000 32 -20.4560 2.00000 33 -20.4040 2.00000 34 -20.3649 2.00000 35 -20.3227 2.00000 36 -20.2837 2.00000 37 -20.2380 2.00000 38 -20.2298 2.00000 39 -20.2201 2.00000 40 -20.2062 2.00000 41 -20.1742 2.00000 42 -20.1299 2.00000 43 -20.0901 2.00000 44 -20.0444 2.00000 45 -20.0396 2.00000 46 -20.0239 2.00000 47 -20.0010 2.00000 48 -19.9708 2.00000 49 -19.9454 2.00000 50 -19.9426 2.00000 51 -19.9084 2.00000 52 -19.8986 2.00000 53 -19.8846 2.00000 54 -19.8673 2.00000 55 -19.8460 2.00000 56 -19.8431 2.00000 57 -19.8247 2.00000 58 -19.7858 2.00000 59 -19.7734 2.00000 60 -19.7675 2.00000 61 -19.7560 2.00000 62 -19.7423 2.00000 63 -19.6824 2.00000 64 -19.6590 2.00000 65 -19.6441 2.00000 66 -19.6215 2.00000 67 -19.6121 2.00000 68 -19.5830 2.00000 69 -19.4917 2.00000 70 -19.3967 2.00000 71 -11.5407 2.00000 72 -11.4373 2.00000 73 -11.2177 2.00000 74 -11.0505 2.00000 75 -10.8920 2.00000 76 -10.8744 2.00000 77 -10.7471 2.00000 78 -10.6642 2.00000 79 -10.5986 2.00000 80 -10.5239 2.00000 81 -10.5151 2.00000 82 -10.5017 2.00000 83 -10.4711 2.00000 84 -10.4525 2.00000 85 -9.9966 2.00000 86 -9.9409 2.00000 87 -9.9113 2.00000 88 -9.8593 2.00000 89 -9.4197 2.00000 90 -9.3432 2.00000 91 -9.3262 2.00000 92 -9.2639 2.00000 93 -9.2143 2.00000 94 -9.1889 2.00000 95 -9.1252 2.00000 96 -9.1056 2.00000 97 -9.0884 2.00000 98 -8.9113 2.00000 99 -8.8599 2.00000 100 -8.7193 2.00000 101 -8.6179 2.00000 102 -8.5570 2.00000 103 -8.4747 2.00000 104 -8.4600 2.00000 105 -8.4219 2.00000 106 -8.3919 2.00000 107 -8.3703 2.00000 108 -8.3585 2.00000 109 -8.3070 2.00000 110 -8.2161 2.00000 111 -8.1726 2.00000 112 -8.1327 2.00000 113 -8.0723 2.00000 114 -8.0187 2.00000 115 -7.9766 2.00000 116 -7.9510 2.00000 117 -7.9236 2.00000 118 -7.8739 2.00000 119 -7.8522 2.00000 120 -7.8365 2.00000 121 -7.8207 2.00000 122 -7.7933 2.00000 123 -7.7665 2.00000 124 -7.7471 2.00000 125 -7.7254 2.00000 126 -7.7182 2.00000 127 -7.6775 2.00000 128 -7.6450 2.00000 129 -7.6080 2.00000 130 -7.6018 2.00000 131 -7.5819 2.00000 132 -7.5140 2.00000 133 -7.4927 2.00000 134 -7.4491 2.00000 135 -7.3835 2.00000 136 -7.3668 2.00000 137 -7.3500 2.00000 138 -7.2402 2.00000 139 -7.1687 2.00000 140 -7.1002 2.00000 141 -6.9609 2.00000 142 -6.6673 2.00000 143 -6.1969 2.00000 144 -6.0378 2.00000 145 -5.9574 2.00000 146 -5.8853 2.00000 147 -5.7600 2.00000 148 -5.6779 2.00000 149 -5.6454 2.00000 150 -5.5998 2.00000 151 -5.5910 2.00000 152 -5.5673 2.00000 153 -5.5476 2.00000 154 -5.5358 2.00000 155 -5.5025 2.00000 156 -5.4741 2.00000 157 -5.4516 2.00000 158 -5.4173 2.00000 159 -5.4009 2.00000 160 -5.3829 2.00000 161 -5.3507 2.00000 162 -5.3206 2.00000 163 -5.2996 2.00000 164 -5.2492 2.00000 165 -5.2086 2.00000 166 -5.1814 2.00000 167 -5.1710 2.00000 168 -5.1494 2.00000 169 -5.1343 2.00000 170 -5.1074 2.00000 171 -5.0782 2.00000 172 -5.0626 2.00000 173 -5.0379 2.00000 174 -5.0153 2.00000 175 -4.9981 2.00000 176 -4.9627 2.00000 177 -4.9415 2.00000 178 -4.9243 2.00000 179 -4.9010 2.00000 180 -4.8590 2.00000 181 -4.8439 2.00000 182 -4.8099 2.00000 183 -4.8029 2.00000 184 -4.7766 2.00000 185 -4.7602 2.00000 186 -4.7463 2.00000 187 -4.7249 2.00000 188 -4.6911 2.00000 189 -4.6831 2.00000 190 -4.6734 2.00000 191 -4.6404 2.00000 192 -4.6328 2.00000 193 -4.5937 2.00000 194 -4.5727 2.00000 195 -4.5474 2.00000 196 -4.5163 2.00000 197 -4.4917 2.00000 198 -4.4697 2.00000 199 -4.4469 2.00000 200 -4.4113 2.00000 201 -4.3782 2.00000 202 -4.3567 2.00000 203 -4.3370 2.00000 204 -4.3192 2.00000 205 -4.2849 2.00000 206 -4.2616 2.00000 207 -4.2373 2.00000 208 -4.2076 2.00000 209 -4.1984 2.00000 210 -4.1601 2.00000 211 -4.1497 2.00000 212 -4.1284 2.00000 213 -4.1226 2.00000 214 -4.0949 2.00000 215 -4.0678 2.00000 216 -4.0580 2.00000 217 -4.0376 2.00000 218 -4.0129 2.00000 219 -4.0004 2.00000 220 -3.9847 2.00000 221 -3.9767 2.00000 222 -3.9313 2.00000 223 -3.9289 2.00000 224 -3.9227 2.00000 225 -3.8847 2.00000 226 -3.8522 2.00000 227 -3.8318 2.00000 228 -3.7932 2.00000 229 -3.7387 2.00000 230 -3.7228 2.00000 231 -3.6990 2.00000 232 -3.6882 2.00000 233 -3.6856 2.00000 234 -3.6599 2.00000 235 -3.6254 2.00000 236 -3.5939 2.00000 237 -3.5913 2.00000 238 -3.5791 2.00000 239 -3.5090 2.00000 240 -3.4754 2.00000 241 -3.4616 2.00000 242 -3.4380 2.00000 243 -3.4225 2.00000 244 -3.4076 2.00000 245 -3.4053 2.00000 246 -3.3422 2.00000 247 -3.3284 2.00000 248 -3.3177 2.00000 249 -3.3058 2.00000 250 -3.3022 2.00000 251 -3.2615 2.00000 252 -3.2549 2.00000 253 -3.2351 2.00000 254 -3.2097 2.00000 255 -3.1919 2.00000 256 -3.1721 2.00000 257 -3.1684 2.00000 258 -3.1333 2.00000 259 -3.1262 2.00000 260 -3.0984 2.00000 261 -3.0952 2.00000 262 -3.0696 2.00000 263 -3.0387 2.00000 264 -2.9951 2.00000 265 -2.9780 2.00000 266 -2.9543 2.00000 267 -2.9484 2.00000 268 -2.9153 2.00000 269 -2.8944 2.00000 270 -2.8744 2.00000 271 -2.8631 2.00000 272 -2.7694 2.00000 273 -2.7094 2.00000 274 -2.6731 2.00000 275 -2.6166 2.00000 276 -2.6056 2.00000 277 -2.4899 2.00000 278 -2.4738 2.00000 279 -2.4394 2.00000 280 -1.4086 2.00056 281 3.0233 -0.00000 282 3.2784 -0.00000 283 3.6297 -0.00000 284 3.6774 -0.00000 285 4.0775 -0.00000 286 4.1032 0.00000 287 4.4152 0.00000 288 4.6291 0.00000 289 4.7591 0.00000 290 4.7804 0.00000 291 4.8065 0.00000 292 4.8353 0.00000 293 5.0641 0.00000 294 5.1420 0.00000 295 5.2515 0.00000 296 5.3066 0.00000 297 5.3751 0.00000 298 5.4772 0.00000 299 5.5177 0.00000 300 5.5878 0.00000 301 5.6529 0.00000 302 5.6641 0.00000 303 5.7370 0.00000 304 5.7882 0.00000 305 5.8827 0.00000 306 5.9027 0.00000 307 5.9332 0.00000 308 5.9972 0.00000 309 6.0287 0.00000 310 6.1080 0.00000 311 6.1811 0.00000 312 6.2423 0.00000 313 6.2872 0.00000 314 6.3057 0.00000 315 6.3789 0.00000 316 6.3903 0.00000 317 6.4177 0.00000 318 6.4639 0.00000 319 6.4666 0.00000 320 6.4877 0.00000 321 6.5286 0.00000 322 6.5349 0.00000 323 6.6099 0.00000 324 6.6363 0.00000 325 6.6534 0.00000 326 6.6757 0.00000 327 6.7237 0.00000 328 6.7527 0.00000 329 6.7778 0.00000 330 6.7912 0.00000 331 6.8052 0.00000 332 6.8330 0.00000 333 6.8532 0.00000 334 6.9354 0.00000 335 6.9384 0.00000 336 6.9730 0.00000 337 6.9923 0.00000 338 7.0319 0.00000 339 7.0577 0.00000 k-point 4 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -22.4239 2.00000 2 -21.9283 2.00000 3 -21.7981 2.00000 4 -21.7257 2.00000 5 -21.6654 2.00000 6 -21.6384 2.00000 7 -21.5556 2.00000 8 -21.4985 2.00000 9 -21.4713 2.00000 10 -21.4378 2.00000 11 -21.3833 2.00000 12 -21.3606 2.00000 13 -21.2976 2.00000 14 -21.2794 2.00000 15 -21.2135 2.00000 16 -21.1732 2.00000 17 -21.1401 2.00000 18 -21.0922 2.00000 19 -21.0635 2.00000 20 -20.9617 2.00000 21 -20.9421 2.00000 22 -20.9037 2.00000 23 -20.8076 2.00000 24 -20.7682 2.00000 25 -20.7121 2.00000 26 -20.6649 2.00000 27 -20.6319 2.00000 28 -20.5566 2.00000 29 -20.5125 2.00000 30 -20.4804 2.00000 31 -20.4500 2.00000 32 -20.4162 2.00000 33 -20.4017 2.00000 34 -20.3792 2.00000 35 -20.3547 2.00000 36 -20.3115 2.00000 37 -20.2427 2.00000 38 -20.2062 2.00000 39 -20.1764 2.00000 40 -20.1375 2.00000 41 -20.1097 2.00000 42 -20.1031 2.00000 43 -20.0899 2.00000 44 -20.0704 2.00000 45 -20.0561 2.00000 46 -20.0550 2.00000 47 -20.0268 2.00000 48 -19.9956 2.00000 49 -19.9757 2.00000 50 -19.9445 2.00000 51 -19.9361 2.00000 52 -19.9113 2.00000 53 -19.8902 2.00000 54 -19.8712 2.00000 55 -19.8506 2.00000 56 -19.8369 2.00000 57 -19.8272 2.00000 58 -19.7933 2.00000 59 -19.7721 2.00000 60 -19.7555 2.00000 61 -19.7467 2.00000 62 -19.7387 2.00000 63 -19.7342 2.00000 64 -19.7176 2.00000 65 -19.6313 2.00000 66 -19.6123 2.00000 67 -19.6060 2.00000 68 -19.5809 2.00000 69 -19.4909 2.00000 70 -19.3966 2.00000 71 -11.3932 2.00000 72 -11.2174 2.00000 73 -11.1555 2.00000 74 -11.0988 2.00000 75 -11.0664 2.00000 76 -10.8951 2.00000 77 -10.8425 2.00000 78 -10.8231 2.00000 79 -10.7583 2.00000 80 -10.7022 2.00000 81 -10.4991 2.00000 82 -10.4269 2.00000 83 -10.3255 2.00000 84 -10.2917 2.00000 85 -10.0223 2.00000 86 -9.9771 2.00000 87 -9.8480 2.00000 88 -9.7234 2.00000 89 -9.5400 2.00000 90 -9.4598 2.00000 91 -9.4331 2.00000 92 -9.2722 2.00000 93 -9.2378 2.00000 94 -9.1259 2.00000 95 -9.0805 2.00000 96 -8.9819 2.00000 97 -8.9234 2.00000 98 -8.8419 2.00000 99 -8.7899 2.00000 100 -8.7599 2.00000 101 -8.7102 2.00000 102 -8.6914 2.00000 103 -8.6045 2.00000 104 -8.4705 2.00000 105 -8.4422 2.00000 106 -8.4196 2.00000 107 -8.3481 2.00000 108 -8.3212 2.00000 109 -8.3142 2.00000 110 -8.2207 2.00000 111 -8.1576 2.00000 112 -8.0680 2.00000 113 -7.9867 2.00000 114 -7.9817 2.00000 115 -7.9627 2.00000 116 -7.9395 2.00000 117 -7.9199 2.00000 118 -7.9053 2.00000 119 -7.8789 2.00000 120 -7.8472 2.00000 121 -7.8181 2.00000 122 -7.8070 2.00000 123 -7.7744 2.00000 124 -7.7650 2.00000 125 -7.7258 2.00000 126 -7.6924 2.00000 127 -7.6802 2.00000 128 -7.6467 2.00000 129 -7.6387 2.00000 130 -7.6082 2.00000 131 -7.5856 2.00000 132 -7.5081 2.00000 133 -7.5013 2.00000 134 -7.4477 2.00000 135 -7.4262 2.00000 136 -7.3891 2.00000 137 -7.3762 2.00000 138 -7.1895 2.00000 139 -7.1588 2.00000 140 -7.1002 2.00000 141 -6.9551 2.00000 142 -6.7119 2.00000 143 -6.1210 2.00000 144 -6.0347 2.00000 145 -5.9344 2.00000 146 -5.8546 2.00000 147 -5.7546 2.00000 148 -5.7384 2.00000 149 -5.6685 2.00000 150 -5.6165 2.00000 151 -5.6000 2.00000 152 -5.5622 2.00000 153 -5.5457 2.00000 154 -5.5085 2.00000 155 -5.5003 2.00000 156 -5.4976 2.00000 157 -5.4376 2.00000 158 -5.4063 2.00000 159 -5.3749 2.00000 160 -5.3359 2.00000 161 -5.3077 2.00000 162 -5.3053 2.00000 163 -5.2782 2.00000 164 -5.2538 2.00000 165 -5.2367 2.00000 166 -5.2249 2.00000 167 -5.2000 2.00000 168 -5.1682 2.00000 169 -5.1565 2.00000 170 -5.1289 2.00000 171 -5.1114 2.00000 172 -5.0859 2.00000 173 -5.0477 2.00000 174 -5.0119 2.00000 175 -4.9965 2.00000 176 -4.9334 2.00000 177 -4.9206 2.00000 178 -4.9049 2.00000 179 -4.8820 2.00000 180 -4.8534 2.00000 181 -4.8385 2.00000 182 -4.8199 2.00000 183 -4.8135 2.00000 184 -4.8053 2.00000 185 -4.7657 2.00000 186 -4.7557 2.00000 187 -4.7393 2.00000 188 -4.7170 2.00000 189 -4.6748 2.00000 190 -4.6629 2.00000 191 -4.6531 2.00000 192 -4.6173 2.00000 193 -4.5731 2.00000 194 -4.5575 2.00000 195 -4.5313 2.00000 196 -4.4739 2.00000 197 -4.4500 2.00000 198 -4.4378 2.00000 199 -4.4168 2.00000 200 -4.3992 2.00000 201 -4.3673 2.00000 202 -4.3389 2.00000 203 -4.3349 2.00000 204 -4.2990 2.00000 205 -4.2663 2.00000 206 -4.2565 2.00000 207 -4.2283 2.00000 208 -4.2092 2.00000 209 -4.1907 2.00000 210 -4.1890 2.00000 211 -4.1837 2.00000 212 -4.1524 2.00000 213 -4.1437 2.00000 214 -4.1380 2.00000 215 -4.1102 2.00000 216 -4.0508 2.00000 217 -4.0307 2.00000 218 -4.0017 2.00000 219 -3.9741 2.00000 220 -3.9577 2.00000 221 -3.9474 2.00000 222 -3.9321 2.00000 223 -3.8979 2.00000 224 -3.8931 2.00000 225 -3.8683 2.00000 226 -3.8581 2.00000 227 -3.8192 2.00000 228 -3.8117 2.00000 229 -3.7797 2.00000 230 -3.7749 2.00000 231 -3.7241 2.00000 232 -3.7150 2.00000 233 -3.7038 2.00000 234 -3.6792 2.00000 235 -3.6662 2.00000 236 -3.6286 2.00000 237 -3.6013 2.00000 238 -3.5652 2.00000 239 -3.5535 2.00000 240 -3.5296 2.00000 241 -3.5014 2.00000 242 -3.4705 2.00000 243 -3.4161 2.00000 244 -3.3892 2.00000 245 -3.3833 2.00000 246 -3.3405 2.00000 247 -3.3341 2.00000 248 -3.3196 2.00000 249 -3.2966 2.00000 250 -3.2516 2.00000 251 -3.2353 2.00000 252 -3.2277 2.00000 253 -3.2098 2.00000 254 -3.1859 2.00000 255 -3.1839 2.00000 256 -3.1600 2.00000 257 -3.1388 2.00000 258 -3.1277 2.00000 259 -3.1109 2.00000 260 -3.0992 2.00000 261 -3.0660 2.00000 262 -3.0563 2.00000 263 -3.0352 2.00000 264 -2.9951 2.00000 265 -2.9893 2.00000 266 -2.9590 2.00000 267 -2.9349 2.00000 268 -2.9256 2.00000 269 -2.8936 2.00000 270 -2.8787 2.00000 271 -2.8728 2.00000 272 -2.8010 2.00000 273 -2.7253 2.00000 274 -2.7176 2.00000 275 -2.5675 2.00000 276 -2.5502 2.00000 277 -2.5295 2.00000 278 -2.4969 2.00000 279 -2.4902 2.00000 280 -1.4083 1.99994 281 3.2415 -0.00000 282 3.5315 -0.00000 283 4.0013 -0.00000 284 4.0526 -0.00000 285 4.0932 0.00000 286 4.1112 0.00000 287 4.1221 0.00000 288 4.1953 0.00000 289 4.4234 0.00000 290 4.4796 0.00000 291 4.6506 0.00000 292 4.6789 0.00000 293 4.8238 0.00000 294 4.9883 0.00000 295 5.1058 0.00000 296 5.2112 0.00000 297 5.3053 0.00000 298 5.3811 0.00000 299 5.4781 0.00000 300 5.6153 0.00000 301 5.6475 0.00000 302 5.6630 0.00000 303 5.7262 0.00000 304 5.8378 0.00000 305 5.9779 0.00000 306 5.9999 0.00000 307 6.1151 0.00000 308 6.1227 0.00000 309 6.2022 0.00000 310 6.2636 0.00000 311 6.2734 0.00000 312 6.3173 0.00000 313 6.3268 0.00000 314 6.3692 0.00000 315 6.3980 0.00000 316 6.4622 0.00000 317 6.4780 0.00000 318 6.5122 0.00000 319 6.5409 0.00000 320 6.5597 0.00000 321 6.5869 0.00000 322 6.6328 0.00000 323 6.6811 0.00000 324 6.7138 0.00000 325 6.7169 0.00000 326 6.7529 0.00000 327 6.7612 0.00000 328 6.7838 0.00000 329 6.8090 0.00000 330 6.8624 0.00000 331 6.8863 0.00000 332 6.8976 0.00000 333 6.9164 0.00000 334 6.9381 0.00000 335 6.9480 0.00000 336 6.9813 0.00000 337 6.9878 0.00000 338 6.9984 0.00000 339 7.0673 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 26.806 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002 26.806 37.412 -0.003 -0.001 -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 -0.001 -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 14.907 -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 13.356 -7.077 0.200 0.017 0.074 -0.082 -0.008 -0.032 -7.077 3.881 -0.118 -0.011 -0.041 0.047 0.005 0.019 0.200 -0.118 5.978 0.057 -0.119 -1.968 -0.014 0.046 0.017 -0.011 0.057 6.440 0.023 -0.014 -2.147 -0.010 0.074 -0.041 -0.119 0.023 5.974 0.046 -0.010 -1.964 -0.082 0.047 -1.968 -0.014 0.046 0.667 0.005 -0.017 -0.008 0.005 -0.014 -2.147 -0.010 0.005 0.736 0.003 -0.032 0.019 0.046 -0.010 -1.964 -0.017 0.003 0.666 ------------------------ 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 57494.02118 57437.67806-69098.12520 -96.84572 436.02871 -164.05593 Hartree 67430.99627 67140.90925-56812.42978 -4.32718 461.52829 -107.14782 E(xc) -2610.88974 -2609.38734 -2610.96244 0.54465 -0.14667 -0.36518 Local ************************118007.95317 102.93013 -915.76919 241.10977 n-local -800.04841 -795.41552 -780.77795 -10.87614 -4.19040 0.07354 augment 335.33264 332.21049 329.58601 1.13203 1.53449 1.90794 Kinetic 10530.86948 10479.65031 10438.34719 15.13680 23.07813 27.19677 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -17.5435878 -24.6168838 -42.8118070 7.6945729 2.0633510 -1.2809037 in kB -12.6356224 -17.7301047 -30.8348459 5.5419518 1.4861113 -0.9225602 external PRESSURE = -20.4001910 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 ----------------------------------------------------------------------------------------------- 0.487E+01 0.111E+02 0.733E+02 -.441E+01 -.103E+02 -.732E+02 -.447E+00 -.741E+00 -.417E-01 -.189E-04 -.114E-03 -.257E-03 0.232E+01 0.782E+01 0.231E+03 -.248E+01 -.762E+01 -.231E+03 0.776E-01 -.258E+00 -.308E+00 -.180E-04 -.589E-04 0.162E-03 0.447E+02 0.565E+02 -.458E+03 -.447E+02 -.575E+02 0.458E+03 -.377E-01 0.101E+01 0.159E+00 0.110E-04 -.299E-03 0.426E-03 0.247E+01 -.905E+01 0.508E+03 -.280E+01 0.117E+02 -.509E+03 0.320E+00 -.270E+01 0.146E+01 0.845E-04 -.199E-04 0.176E-03 0.185E+02 0.112E+00 -.775E+02 -.157E+02 0.129E+01 0.781E+02 -.291E+01 -.869E+00 -.115E+01 -.924E-04 -.682E-04 -.468E-03 0.814E+01 0.282E+00 0.375E+03 -.796E+01 -.997E-01 -.375E+03 -.188E+00 -.170E+00 0.290E+00 -.700E-04 -.334E-04 0.373E-03 -.678E+01 0.455E+01 -.214E+03 0.164E+00 -.180E+01 0.215E+03 0.663E+01 -.270E+01 -.749E+00 0.781E-04 -.149E-03 -.127E-03 -.391E+00 -.202E+00 0.739E+02 0.260E+00 -.296E-01 -.737E+02 0.194E-01 -.737E-02 0.125E-01 0.506E-05 0.628E-04 -.226E-03 -.328E+00 0.558E+01 0.227E+03 0.195E+00 -.523E+01 -.227E+03 0.103E+00 -.347E+00 -.264E+00 0.112E-05 -.705E-05 0.206E-03 0.247E+02 -.670E+02 -.454E+03 -.270E+02 0.658E+02 0.453E+03 0.216E+01 0.121E+01 0.104E+01 0.521E-04 0.384E-03 0.850E-03 0.329E+01 -.146E+02 0.509E+03 -.352E+01 0.172E+02 -.510E+03 0.230E+00 -.262E+01 0.162E+01 0.811E-04 0.222E-03 0.387E-04 0.961E+01 0.333E+01 -.104E+03 -.913E+01 -.376E+01 0.103E+03 -.109E+00 0.237E+00 0.906E+00 -.156E-03 0.537E-04 -.215E-03 0.661E+01 -.218E+01 0.373E+03 -.655E+01 0.217E+01 -.374E+03 -.764E-01 -.197E-01 0.375E+00 -.672E-04 0.127E-03 0.344E-03 0.190E+01 0.232E+02 -.271E+03 -.158E+01 -.218E+02 0.273E+03 -.283E+00 -.155E+01 -.137E+01 -.114E-04 0.753E-04 0.404E-04 -.409E+01 -.162E+01 0.813E+02 0.416E+01 0.117E+01 -.817E+02 -.332E-01 0.411E+00 0.262E+00 0.586E-04 -.927E-04 -.187E-03 -.650E+01 0.635E+01 0.227E+03 0.650E+01 -.606E+01 -.227E+03 0.693E-01 -.316E+00 0.248E+00 -.488E-05 -.298E-04 0.176E-03 -.461E+02 0.865E+02 -.495E+03 0.433E+02 -.826E+02 0.493E+03 0.289E+01 -.389E+01 0.248E+01 -.232E-04 -.210E-03 0.304E-03 -.601E+01 -.429E+01 0.511E+03 0.561E+01 0.709E+01 -.513E+03 0.438E+00 -.281E+01 0.157E+01 0.309E-04 -.873E-04 0.284E-03 0.846E+00 -.171E+02 -.650E+02 -.157E+01 0.183E+02 0.645E+02 0.471E+00 -.367E+00 0.301E+00 0.752E-04 -.128E-03 -.448E-03 -.125E+01 0.711E+00 0.381E+03 0.129E+01 -.680E+00 -.380E+03 -.294E-01 0.362E-01 -.335E+00 -.309E-04 -.382E-04 0.399E-03 -.118E+02 -.243E+02 -.230E+03 0.145E+02 0.238E+02 0.228E+03 -.268E+01 0.459E+00 0.157E+01 -.206E-04 -.809E-04 -.140E-03 -.258E+01 -.855E+01 0.743E+02 0.240E+01 0.755E+01 -.740E+02 0.120E+00 0.919E+00 -.196E+00 0.697E-04 0.121E-03 -.262E-03 -.128E-01 0.450E+01 0.232E+03 0.389E+00 -.428E+01 -.232E+03 -.304E+00 -.205E+00 0.239E+00 -.456E-04 0.304E-04 0.189E-03 -.398E+02 -.689E+02 -.480E+03 0.353E+02 0.707E+02 0.483E+03 0.460E+01 -.175E+01 -.350E+01 0.296E-04 0.202E-03 0.725E-03 -.677E+01 -.682E+01 0.512E+03 0.624E+01 0.961E+01 -.513E+03 0.580E+00 -.280E+01 0.160E+01 0.149E-04 0.172E-03 0.182E-03 -.337E+01 0.465E+01 -.103E+03 0.236E+01 -.615E+01 0.102E+03 0.140E+01 0.851E+00 0.239E+01 0.847E-04 0.469E-04 -.312E-03 -.264E+01 -.643E+01 0.385E+03 0.243E+01 0.607E+01 -.385E+03 0.221E+00 0.365E+00 -.613E-01 -.446E-04 0.126E-03 0.419E-03 -.241E+02 0.127E+02 -.281E+03 0.217E+02 -.138E+02 0.280E+03 0.244E+01 0.117E+01 0.794E+00 0.183E-04 0.695E-04 -.909E-04 -.241E+02 0.225E+02 -.558E+03 0.273E+02 -.219E+02 0.556E+03 -.314E+01 -.727E+00 0.225E+01 -.780E-05 0.139E-03 0.755E-03 -.656E+01 0.643E+02 -.575E+03 0.427E+01 -.633E+02 0.572E+03 0.226E+01 -.990E+00 0.291E+01 -.154E-04 -.198E-03 0.636E-03 0.134E+02 -.140E+02 -.564E+03 -.116E+02 0.158E+02 0.564E+03 -.144E+01 -.192E+01 0.765E+00 -.201E-03 0.327E-03 0.101E-02 0.769E+02 -.486E+02 0.902E+03 -.968E+02 0.417E+02 -.927E+03 0.198E+02 0.691E+01 0.256E+02 0.107E-03 -.305E-03 -.233E-03 0.522E+02 -.245E+02 -.116E+03 -.625E+02 0.367E+02 0.129E+03 0.102E+02 -.122E+02 -.128E+02 -.233E-03 -.234E-03 -.469E-03 0.108E+03 0.536E+01 0.457E+03 -.132E+03 -.707E+01 -.457E+03 0.240E+02 0.172E+01 -.250E+00 0.316E-05 -.978E-04 0.496E-03 0.942E+02 0.977E+02 -.345E+03 -.105E+03 -.107E+03 0.327E+03 0.105E+02 0.975E+01 0.188E+02 -.821E-04 -.565E-03 0.279E-03 -.377E+02 0.793E+02 0.862E+03 0.311E+02 -.108E+03 -.848E+03 0.655E+01 0.291E+02 -.144E+02 0.738E-04 -.131E-03 -.346E-03 -.615E+02 -.289E+02 0.697E+02 0.799E+02 0.385E+02 -.787E+02 -.184E+02 -.979E+01 0.894E+01 -.132E-03 -.219E-03 -.614E-03 -.857E+02 0.648E+01 0.447E+03 0.107E+03 -.905E+01 -.447E+03 -.211E+02 0.250E+01 -.669E-01 0.467E-06 -.117E-03 0.542E-03 0.296E+02 -.268E+02 -.618E+03 -.218E+02 0.138E+02 0.633E+03 -.780E+01 0.130E+02 -.151E+02 -.239E-05 0.311E-03 0.763E-03 0.166E+02 0.975E+02 0.708E+03 -.203E+02 -.120E+03 -.712E+03 0.369E+01 0.230E+02 0.437E+01 -.613E-04 -.468E-05 0.586E-03 0.634E+02 -.111E+02 -.914E+02 -.773E+02 0.842E+01 0.759E+02 0.134E+02 0.199E+01 0.166E+02 0.221E-03 -.827E-04 -.812E-03 0.168E+02 -.936E+02 0.640E+03 -.185E+02 0.115E+03 -.636E+03 0.176E+01 -.212E+02 -.443E+01 -.106E-03 -.877E-04 0.500E-03 0.476E+02 -.932E+02 -.325E+03 -.523E+02 0.111E+03 0.341E+03 0.474E+01 -.181E+02 -.159E+02 -.166E-03 -.997E-04 -.445E-03 -.213E+02 0.979E+02 0.159E+03 0.281E+02 -.120E+03 -.150E+03 -.679E+01 0.217E+02 -.898E+01 0.184E-04 -.972E-04 -.169E-03 0.795E+02 0.868E+02 -.866E+03 -.823E+02 -.711E+02 0.898E+03 0.287E+01 -.158E+02 -.313E+02 0.281E-03 -.614E-03 0.860E-03 -.255E+02 -.454E+02 0.302E+03 0.320E+02 0.586E+02 -.313E+03 -.654E+01 -.131E+02 0.106E+02 -.777E-04 -.217E-03 0.383E-04 -.551E+02 0.108E+03 -.953E+03 0.590E+02 -.116E+03 0.976E+03 -.397E+01 0.733E+01 -.225E+02 0.758E-04 0.229E-04 0.756E-03 0.902E+02 -.464E+02 0.891E+03 -.116E+03 0.420E+02 -.912E+03 0.262E+02 0.444E+01 0.204E+02 0.245E-03 -.325E-03 0.144E-03 0.730E+02 -.459E+02 -.696E+02 -.884E+02 0.551E+02 0.789E+02 0.150E+02 -.897E+01 -.985E+01 -.121E-03 0.235E-03 -.583E-03 0.103E+03 -.249E+00 0.455E+03 -.127E+03 -.121E+01 -.454E+03 0.241E+02 0.151E+01 -.440E+00 0.556E-04 0.128E-03 0.541E-03 -.633E+02 -.155E+02 -.446E+03 0.796E+02 0.383E+01 0.435E+03 -.163E+02 0.117E+02 0.117E+02 -.480E-05 0.588E-03 0.465E-03 -.455E+02 0.853E+02 0.859E+03 0.397E+02 -.114E+03 -.843E+03 0.583E+01 0.288E+02 -.158E+02 0.155E-03 0.391E-03 -.571E-03 -.520E+02 -.407E+02 0.576E+02 0.665E+02 0.513E+02 -.686E+02 -.146E+02 -.104E+02 0.110E+02 -.182E-03 0.212E-03 -.283E-03 -.892E+02 0.392E+01 0.446E+03 0.111E+03 -.564E+01 -.446E+03 -.219E+02 0.170E+01 -.190E+00 -.149E-04 0.516E-04 0.581E-03 -.671E+02 0.786E+02 -.698E+03 0.879E+02 -.860E+02 0.715E+03 -.207E+02 0.748E+01 -.166E+02 -.109E-03 -.189E-03 0.686E-03 0.983E+01 0.949E+02 0.693E+03 -.121E+02 -.118E+03 -.695E+03 0.224E+01 0.232E+02 0.248E+01 -.770E-04 0.292E-03 0.521E-03 0.481E+02 0.331E+02 -.146E+03 -.600E+02 -.370E+02 0.128E+03 0.119E+02 0.388E+01 0.173E+02 0.130E-03 0.125E-03 -.311E-03 0.183E+02 -.986E+02 0.646E+03 -.200E+02 0.120E+03 -.643E+03 0.164E+01 -.211E+02 -.376E+01 -.137E-03 0.158E-03 0.395E-03 0.575E+02 0.149E+02 -.405E+03 -.692E+02 -.131E+02 0.422E+03 0.117E+02 -.177E+01 -.166E+02 -.118E-03 0.134E-03 -.130E-03 -.356E+02 0.762E+02 0.130E+03 0.450E+02 -.954E+02 -.117E+03 -.933E+01 0.192E+02 -.132E+02 0.519E-04 0.104E-03 -.218E-03 -.412E+02 -.395E+02 0.344E+03 0.521E+02 0.500E+02 -.360E+03 -.109E+02 -.104E+02 0.159E+02 -.686E-04 0.451E-04 0.190E-03 -.865E+02 -.525E+02 -.957E+03 0.946E+02 0.592E+02 0.982E+03 -.805E+01 -.665E+01 -.251E+02 0.126E-03 0.402E-03 0.145E-02 0.681E+02 -.483E+02 0.908E+03 -.895E+02 0.416E+02 -.933E+03 0.214E+02 0.665E+01 0.249E+02 0.318E-04 -.275E-03 -.726E-04 0.529E+02 -.166E+02 -.117E+03 -.660E+02 0.303E+02 0.131E+03 0.132E+02 -.138E+02 -.143E+02 0.240E-03 -.251E-03 -.569E-03 0.600E+02 0.410E+02 0.544E+03 -.762E+02 -.518E+02 -.556E+03 0.162E+02 0.108E+02 0.121E+02 0.958E-04 -.854E-04 0.666E-03 -.216E+02 0.108E+03 -.354E+03 0.112E+02 -.122E+03 0.335E+03 0.104E+02 0.141E+02 0.186E+02 0.216E-03 -.427E-03 -.837E-04 -.580E+02 0.821E+02 0.856E+03 0.546E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.166E+02 0.239E-03 -.211E-03 -.122E-03 -.790E+02 -.458E+02 0.117E+03 0.971E+02 0.572E+02 -.130E+03 -.180E+02 -.115E+02 0.136E+02 0.771E-04 -.179E-03 -.592E-03 -.327E+02 0.437E+02 0.344E+03 0.398E+02 -.561E+02 -.328E+03 -.714E+01 0.124E+02 -.156E+02 -.232E-04 -.105E-03 0.358E-03 -.804E+02 -.104E+03 -.499E+03 0.912E+02 0.127E+03 0.493E+03 -.108E+02 -.234E+02 0.618E+01 -.168E-03 -.843E-04 0.486E-03 0.164E+00 0.701E+02 0.696E+03 0.266E+00 -.869E+02 -.699E+03 -.377E+00 0.168E+02 0.367E+01 0.797E-04 -.631E-04 0.543E-03 0.781E+01 0.630E+02 -.129E+03 -.122E+02 -.792E+02 0.115E+03 0.547E+01 0.159E+02 0.124E+02 -.248E-03 -.271E-03 -.320E-03 0.541E+01 -.822E+02 0.642E+03 -.823E+01 0.102E+03 -.637E+03 0.278E+01 -.197E+02 -.489E+01 0.328E-04 -.144E-03 0.647E-03 -.956E+01 -.144E+03 -.320E+03 0.215E+01 0.165E+03 0.334E+03 0.742E+01 -.210E+02 -.136E+02 0.230E-03 0.276E-04 -.412E-03 -.313E+02 0.591E+02 0.146E+03 0.365E+02 -.743E+02 -.134E+03 -.528E+01 0.152E+02 -.118E+02 -.306E-04 -.484E-04 -.509E-04 0.129E+02 0.207E+03 -.910E+03 -.190E+02 -.231E+03 0.926E+03 0.614E+01 0.240E+02 -.156E+02 -.188E-03 -.567E-03 0.883E-03 -.146E+02 -.615E+02 0.290E+03 0.180E+02 0.778E+02 -.299E+03 -.332E+01 -.163E+02 0.907E+01 0.757E-04 -.178E-03 0.708E-04 0.732E+02 0.109E+03 -.100E+04 -.864E+02 -.110E+03 0.103E+04 0.133E+02 0.127E+01 -.297E+02 0.365E-04 -.613E-03 0.133E-02 0.701E+02 -.465E+02 0.904E+03 -.923E+02 0.406E+02 -.928E+03 0.222E+02 0.588E+01 0.240E+02 -.693E-04 -.356E-03 0.261E-03 0.469E+02 -.596E+02 -.112E+03 -.580E+02 0.717E+02 0.127E+03 0.109E+02 -.121E+02 -.154E+02 0.275E-03 0.235E-03 -.749E-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 0.565E-04 0.735E-04 0.735E-03 -.343E+02 0.606E+01 -.495E+03 0.386E+02 -.215E+02 0.484E+03 -.425E+01 0.155E+02 0.106E+02 -.116E-03 0.483E-03 0.624E-03 -.556E+02 0.823E+02 0.856E+03 0.512E+02 -.111E+03 -.839E+03 0.441E+01 0.289E+02 -.165E+02 0.131E-03 0.391E-03 -.223E-03 -.599E+02 -.360E+02 0.802E+02 0.750E+02 0.480E+02 -.932E+02 -.151E+02 -.119E+02 0.130E+02 0.629E-05 0.165E-03 -.216E-03 -.508E+02 0.348E+02 0.358E+03 0.614E+02 -.466E+02 -.345E+03 -.106E+02 0.118E+02 -.133E+02 0.812E-05 0.133E-03 0.432E-03 -.106E+03 0.572E+02 -.652E+03 0.124E+03 -.651E+02 0.660E+03 -.182E+02 0.799E+01 -.777E+01 -.825E-05 -.309E-03 0.284E-03 0.468E+01 0.491E+02 0.701E+03 -.474E+01 -.641E+02 -.705E+03 0.121E+00 0.150E+02 0.389E+01 0.952E-04 0.369E-03 0.423E-03 0.433E+02 0.627E+02 -.179E+03 -.569E+02 -.770E+02 0.163E+03 0.129E+02 0.147E+02 0.172E+02 -.338E-04 0.268E-03 -.478E-03 0.109E+01 -.922E+02 0.654E+03 -.326E+01 0.113E+03 -.650E+03 0.212E+01 -.205E+02 -.389E+01 0.481E-04 0.170E-03 0.505E-03 0.255E+02 0.177E+02 -.389E+03 -.357E+02 -.114E+02 0.402E+03 0.103E+02 -.630E+01 -.124E+02 0.109E-03 0.239E-05 -.222E-03 -.361E+02 0.227E+02 0.127E+03 0.459E+02 -.301E+02 -.112E+03 -.977E+01 0.743E+01 -.144E+02 -.752E-04 0.127E-03 -.815E-04 0.356E+02 -.904E+02 -.621E+03 -.456E+02 0.894E+02 0.597E+03 0.991E+01 0.100E+01 0.239E+02 0.709E-04 0.635E-03 0.137E-02 -.230E+02 -.528E+02 0.301E+03 0.287E+02 0.659E+02 -.312E+03 -.563E+01 -.131E+02 0.114E+02 0.623E-04 0.944E-04 0.204E-03 0.956E+02 -.138E+03 -.872E+03 -.109E+03 0.151E+03 0.891E+03 0.129E+02 -.135E+02 -.189E+02 -.203E-03 0.619E-03 0.162E-02 -.144E+02 0.915E+02 -.957E+03 0.206E+02 -.965E+02 0.976E+03 -.614E+01 0.498E+01 -.187E+02 -.183E-03 0.120E-03 0.145E-02 0.141E+01 0.136E+02 -.478E+03 -.238E+02 0.642E+01 0.470E+03 0.224E+02 -.201E+02 0.779E+01 0.103E-03 -.352E-03 0.438E-03 -.775E+02 -.157E+03 -.949E+03 0.104E+03 0.149E+03 0.977E+03 -.261E+02 0.741E+01 -.279E+02 -.245E-03 -.164E-03 0.737E-03 -.889E+02 0.964E+01 -.929E+03 0.110E+03 0.218E+02 0.939E+03 -.208E+02 -.314E+02 -.101E+02 -.609E-04 0.113E-03 0.173E-02 0.985E+02 -.153E+03 -.713E+03 -.112E+03 0.177E+03 0.687E+03 0.134E+02 -.235E+02 0.264E+02 0.212E-03 0.515E-03 0.155E-02 -.236E+02 -.321E+02 -.914E+03 -.456E+01 0.429E+02 0.936E+03 0.280E+02 -.107E+02 -.216E+02 -.274E-03 0.368E-03 0.110E-02 0.104E+03 -.102E+03 -.677E+03 -.130E+03 0.120E+03 0.712E+03 0.259E+02 -.184E+02 -.361E+02 -.617E-03 0.411E-03 0.813E-03 -.120E+02 -.496E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 0.117E-05 -.458E-04 -.416E-04 -.436E+02 -.177E+02 0.210E+03 0.474E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.758E-06 -.313E-04 -.114E-03 -.196E+02 -.466E+02 0.140E+03 0.227E+02 0.531E+02 -.140E+03 -.307E+01 -.656E+01 0.131E+00 0.172E-04 -.127E-04 -.216E-04 -.430E+02 -.137E+02 0.210E+03 0.467E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.239E-04 0.686E-04 -.218E-03 -.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.134E-04 -.145E-04 -.150E-04 -.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.834E-05 -.582E-04 -.282E-04 -.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.185E-04 -.480E-05 0.150E-04 -.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.128E-04 0.746E-04 -.118E-03 -.350E+02 0.375E+02 -.269E+02 0.408E+02 -.404E+02 0.226E+02 -.584E+01 0.284E+01 0.435E+01 -.162E-04 -.466E-04 0.226E-04 0.458E+02 0.543E+02 -.968E+02 -.516E+02 -.589E+02 0.935E+02 0.581E+01 0.462E+01 0.333E+01 -.876E-05 -.110E-03 0.759E-04 0.470E+02 -.765E+02 -.146E+03 -.519E+02 0.832E+02 0.145E+03 0.496E+01 -.666E+01 0.464E+00 -.869E-04 -.195E-04 0.138E-03 -.259E+02 0.752E+02 -.164E+03 0.284E+02 -.829E+02 0.164E+03 -.258E+01 0.773E+01 -.567E+00 0.457E-04 -.512E-04 0.274E-03 0.324E+02 -.238E+01 -.203E+03 -.363E+02 -.189E+00 0.209E+03 0.400E+01 0.256E+01 -.678E+01 0.227E-05 0.593E-04 0.364E-03 -.879E+02 0.852E+01 -.163E+03 0.956E+02 -.929E+01 0.166E+03 -.789E+01 0.816E+00 -.222E+01 -.459E-04 0.754E-04 0.122E-03 -.556E+02 0.247E+02 -.121E+03 0.632E+02 -.289E+02 0.122E+03 -.729E+01 0.410E+01 -.409E+00 -.159E-03 0.835E-04 0.119E-03 0.339E+02 -.238E+02 -.555E+02 -.355E+02 0.240E+02 0.485E+02 0.163E+01 -.164E+00 0.766E+01 -.588E-04 0.640E-04 0.273E-03 ----------------------------------------------------------------------------------------------- -.141E+03 -.204E+02 0.101E+03 -.519E-12 0.430E-12 -.325E-11 0.141E+03 0.204E+02 -.101E+03 -.566E-03 0.103E-02 0.255E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.25824 1.24101 9.03691 0.011166 0.079784 0.069643 3.65212 1.18156 7.18930 -0.085547 -0.053569 -0.084807 2.94591 0.85314 14.25609 -0.028471 -0.013414 -0.045876 0.98910 3.84707 3.50002 -0.007019 -0.017762 -0.037356 0.92085 3.69558 10.83033 -0.052149 0.527904 -0.577922 3.43530 3.58730 5.34971 -0.010972 0.012096 -0.088368 3.37242 3.35392 12.55751 0.016379 0.050343 0.095522 1.26609 6.12413 8.94221 -0.112839 -0.239731 0.228549 3.70954 6.05660 7.17783 -0.030966 0.002485 0.031965 3.23507 5.73331 14.49338 -0.084213 0.017004 -0.147654 1.11662 8.70475 3.42756 0.000917 -0.009380 -0.045315 0.87078 8.50959 10.85368 0.370310 -0.187181 -0.045708 3.51474 8.46827 5.34655 -0.020055 -0.031086 -0.097622 3.38446 8.16742 12.63415 0.035513 -0.118082 0.062837 6.09869 1.66134 9.05363 0.035609 -0.041545 -0.232793 8.48284 0.93746 7.21389 0.068984 -0.036187 -0.118568 7.93699 1.17987 14.44912 0.046185 0.007422 -0.033365 5.82459 3.56938 3.47336 0.043927 -0.007629 -0.018462 5.85726 4.11193 10.79327 -0.248910 0.858674 -0.183912 8.26296 3.36034 5.36980 0.008785 0.067235 -0.092681 8.18626 3.43488 12.55411 -0.000893 0.008203 -0.017656 6.17059 6.58832 9.01652 -0.060194 -0.082253 0.101968 8.54518 5.86533 7.14066 0.071136 0.014368 0.009952 7.96665 6.38225 15.22184 0.026937 -0.028436 -0.050682 5.89578 8.44666 3.45139 0.049492 -0.009099 -0.001785 5.76001 8.98597 10.84576 0.388610 -0.649565 0.560225 8.36136 8.25931 5.29831 0.010699 0.004207 -0.111808 8.21456 8.33218 12.75413 0.006541 0.036121 -0.034034 9.40522 3.75917 15.25829 0.028798 -0.043782 -0.003045 5.29406 2.10737 15.17347 -0.025176 -0.011451 -0.056006 5.51043 5.01579 16.25436 0.306367 -0.031265 0.142910 0.70693 0.14143 2.41478 -0.016994 -0.015380 0.023261 0.80354 0.27316 10.26625 -0.111411 -0.007052 -0.038649 2.94701 2.33916 6.28181 0.005296 0.006813 0.037964 2.90233 1.80947 12.92612 -0.021011 -0.038510 0.001157 1.51405 2.61122 2.51433 0.000446 0.037774 0.012480 1.53129 2.68814 9.71572 -0.027496 -0.170541 -0.065603 4.08418 4.76374 6.26957 0.020781 -0.067581 -0.004177 3.51444 4.23861 13.93364 0.026785 -0.022701 -0.026696 4.54227 3.00340 4.30632 0.031659 -0.020639 0.013423 4.37915 3.64663 11.25426 -0.489989 -0.672708 1.148151 2.17960 4.23687 4.54798 -0.037186 0.019814 0.022384 1.95045 3.96725 12.01957 -0.004009 0.004615 -0.015203 2.61443 0.67776 8.34077 0.027061 -0.005473 -0.012595 1.48063 0.66331 14.94252 -0.008403 -0.003360 -0.021438 0.14594 1.40314 7.86828 -0.035788 0.026702 -0.021286 8.74352 2.23191 15.43030 -0.009252 0.013942 0.002321 0.50429 5.06347 2.56386 -0.008766 -0.017882 0.024682 0.70026 5.12930 10.09721 -0.297367 0.180570 -0.495712 3.01379 7.22496 6.27768 -0.013061 0.049683 -0.005793 3.71869 6.70476 13.25984 0.065506 0.068584 0.050377 1.62502 7.42434 2.49227 0.003136 0.007080 0.025171 1.41301 7.57706 9.64875 -0.035817 0.137797 0.041904 4.11910 9.66193 6.27926 0.020824 -0.023097 0.027398 3.68281 9.20994 13.84577 -0.000154 0.021506 0.004026 4.65353 7.88023 4.34164 0.014454 0.004265 0.033844 4.29534 8.47306 11.32413 0.118667 -0.071115 0.022185 2.28489 9.10392 4.49575 -0.011343 0.025488 0.036548 1.83538 8.39451 12.16842 0.020605 -0.045879 -0.007478 2.70938 5.61923 8.39061 0.068009 0.019929 -0.069081 0.28934 6.25201 7.65414 -0.014983 0.066274 -0.079272 8.93084 5.20122 15.92865 0.024431 0.005415 0.011471 5.44646 9.61874 2.44216 0.012167 -0.011237 0.015533 5.61774 0.77526 10.33697 0.066609 -0.056237 0.257024 7.97477 1.89250 6.00260 -0.026044 0.023224 0.042813 7.65907 1.95609 13.02943 0.007808 -0.003379 0.014923 6.34807 2.30089 2.53032 -0.009655 0.026535 0.008257 6.42912 3.15709 9.60395 0.084403 -0.052656 0.203436 8.57548 4.32833 6.63677 -0.010663 -0.086549 -0.030459 9.02279 4.15904 13.72250 0.031349 0.011794 0.012002 9.51132 3.20221 4.34874 0.051695 -0.032534 0.005499 9.23204 3.17467 11.40587 1.085467 -0.332678 -1.724050 6.98899 3.94268 4.55149 -0.043976 0.012858 0.016561 6.89279 4.23830 12.04796 0.006554 -0.002335 -0.006842 7.40348 0.94330 8.42361 -0.098962 0.025661 0.086899 6.50516 0.96417 15.23520 0.009014 -0.036947 -0.001423 4.96210 1.80524 7.91040 0.077947 0.018413 0.096663 3.83222 1.48160 15.49447 0.029562 0.026797 0.015550 5.40975 4.75821 2.47045 -0.008136 -0.002763 -0.006462 5.73783 5.63544 10.25661 -0.195189 0.058833 -0.329625 8.05979 6.77225 5.88408 -0.032435 0.039892 0.009646 8.21739 6.99039 13.69990 0.055647 -0.032432 0.018185 6.38818 7.16377 2.51243 0.008814 0.018300 0.015450 6.32809 8.08806 9.62085 -0.015265 0.128447 -0.044928 8.67768 9.19784 6.59030 0.012274 -0.021322 0.023376 8.64683 9.52750 13.90696 -0.002506 0.041862 0.017079 9.60864 8.12604 4.27782 0.059865 -0.026800 0.024904 9.13650 8.06737 11.37972 -0.683445 0.449849 1.620724 7.09137 8.85605 4.48321 -0.050438 0.036779 0.004519 6.76666 8.82098 12.15921 0.010448 -0.003783 -0.004153 7.57319 6.05444 8.42243 -0.024946 -0.005213 0.000316 6.51113 5.66080 15.13434 -0.085852 -0.074897 -0.040333 5.07830 6.63346 7.82361 0.012177 0.022486 -0.041414 4.07721 5.72169 15.92583 -0.239761 0.099734 -0.074882 5.55843 3.37853 16.13768 0.057653 -0.012785 -0.029356 5.25172 2.54470 13.57837 -0.007921 -0.041407 -0.043503 8.05816 7.56082 16.35116 0.018953 0.007427 0.034527 1.18170 3.57697 15.79875 -0.014900 -0.009711 -0.008764 1.71820 6.25553 14.79458 0.031567 0.028115 0.126276 5.94971 5.35816 17.80530 -0.147104 0.113481 -0.233034 3.52820 6.77091 18.72969 -0.376815 0.155746 -0.612278 1.01464 1.08523 2.51103 0.002792 -0.016222 -0.013759 1.95568 2.89529 1.69761 0.007107 -0.015358 -0.005615 0.94436 5.95778 2.56480 0.010482 0.012196 -0.012250 2.05618 7.67303 1.65822 -0.000193 -0.016276 0.000703 5.78160 0.81113 2.52924 0.002052 -0.015190 -0.027972 6.72430 2.56641 1.67514 0.000003 -0.011973 0.003379 5.78424 5.68039 2.53562 0.012786 0.019761 -0.011232 6.77779 7.41649 1.65929 0.003711 -0.018607 0.004223 5.99772 2.17778 13.05297 0.015363 -0.011940 -0.030106 0.79599 0.10908 14.51878 -0.007201 0.004739 0.004374 7.46962 8.32856 16.26606 -0.005949 0.011108 0.004267 1.46948 2.64275 15.85265 -0.000924 0.009345 0.002344 1.26856 5.93851 15.59821 0.079385 -0.008543 0.045367 6.88947 5.24994 18.03871 -0.164001 0.044532 -0.013553 4.37266 6.29237 18.75333 0.298445 -0.115450 0.126803 3.34279 6.78035 17.75943 0.026599 0.038551 0.630458 ----------------------------------------------------------------------------------- total drift: 0.104384 0.033655 0.004758 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -847.1947683703 eV energy without entropy= -847.2063642107 energy(sigma->0) = -847.19863365 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.984 0.501 2.116 4 0.627 0.982 0.503 2.113 5 0.624 0.997 0.530 2.151 6 0.619 0.975 0.509 2.103 7 0.604 0.923 0.470 1.997 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.622 0.965 0.488 2.076 11 0.627 0.983 0.505 2.115 12 0.620 0.981 0.515 2.115 13 0.619 0.975 0.508 2.102 14 0.621 0.980 0.511 2.113 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.952 0.476 2.048 18 0.629 0.982 0.501 2.112 19 0.622 0.986 0.518 2.126 20 0.617 0.981 0.519 2.118 21 0.636 1.031 0.557 2.225 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.946 0.471 2.036 25 0.629 0.982 0.500 2.112 26 0.616 0.966 0.502 2.083 27 0.617 0.981 0.518 2.116 28 0.601 0.901 0.440 1.942 29 0.623 0.959 0.477 2.059 30 0.627 0.975 0.493 2.095 31 0.624 0.968 0.489 2.081 32 1.239 2.972 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.227 35 1.236 2.978 0.006 4.220 36 1.238 2.973 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.233 2.996 0.005 4.234 39 1.236 3.000 0.006 4.242 40 1.235 2.990 0.006 4.230 41 1.234 2.978 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 2.970 0.010 4.219 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 2.986 0.005 4.226 52 1.238 2.972 0.010 4.220 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.988 0.007 4.235 56 1.235 2.991 0.006 4.231 57 1.233 2.998 0.005 4.236 58 1.234 2.992 0.005 4.231 59 1.233 2.992 0.005 4.230 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.240 2.951 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 2.992 0.007 4.241 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.002 0.005 4.240 70 1.241 2.997 0.007 4.245 71 1.230 3.006 0.005 4.240 72 1.233 3.021 0.006 4.260 73 1.232 2.996 0.005 4.233 74 1.238 2.996 0.006 4.240 75 1.232 3.005 0.005 4.242 76 1.241 2.955 0.007 4.203 77 1.231 3.005 0.005 4.241 78 1.244 2.969 0.008 4.221 79 1.239 2.972 0.009 4.220 80 1.234 3.001 0.005 4.241 81 1.235 2.994 0.006 4.235 82 1.230 2.975 0.005 4.209 83 1.238 2.973 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.233 2.950 0.005 4.188 87 1.229 3.009 0.004 4.242 88 1.238 2.960 0.006 4.204 89 1.233 2.995 0.005 4.233 90 1.229 2.979 0.004 4.213 91 1.231 3.008 0.005 4.244 92 1.240 2.986 0.006 4.232 93 1.231 3.007 0.005 4.242 94 1.238 2.972 0.006 4.216 95 1.232 2.991 0.005 4.228 96 1.244 2.986 0.010 4.240 97 1.243 2.956 0.011 4.211 98 1.245 2.958 0.011 4.214 99 1.243 2.961 0.011 4.215 100 1.239 2.960 0.010 4.209 101 1.251 2.928 0.015 4.194 102 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 0.152 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.153 111 0.148 0.006 0.000 0.154 112 0.152 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.151 0.006 0.000 0.157 115 0.151 0.006 0.000 0.157 116 0.157 0.006 0.000 0.163 117 0.153 0.005 0.000 0.159 -------------------------------------------------- tot 108.13 239.31 16.12 363.55 total amount of memory used by VASP MPI-rank0 426148. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12082. 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): 1060.773 User time (sec): 878.692 System time (sec): 182.082 Elapsed time (sec): 1063.273 Maximum memory used (kb): 947956. Average memory used (kb): N/A Minor page faults: 318708 Major page faults: 0 Voluntary context switches: 23855