./iterations/neb0_image01_iter4_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status: runningvasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.06.30 20:32:24 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.129 0.127 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.375 0.121 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.303 0.088 0.609- 55 1.62 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 1.59 37 1.62 49 1.63 72 1.63 6 0.353 0.368 0.228- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.346 0.344 0.536- 39 1.64 43 1.64 35 1.66 41 1.67 8 0.130 0.628 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.381 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.328 0.589 0.617- 39 1.62 99 1.64 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 0.839 0.539- 51 1.62 57 1.62 55 1.63 59 1.63 15 0.626 0.170 0.386- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.871 0.096 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.815 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.598 0.366 0.148- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.601 0.422 0.461- 41 1.62 80 1.62 68 1.63 74 1.63 20 0.848 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.840 0.352 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.633 0.676 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.877 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.817 0.655 0.650- 92 1.62 97 1.64 82 1.66 62 1.68 25 0.605 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.591 0.922 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.858 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.843 0.855 0.544- 90 1.64 82 1.64 88 1.68 86 1.72 29 0.965 0.385 0.651- 98 1.62 70 1.63 62 1.66 47 1.67 30 0.544 0.218 0.648- 95 1.62 78 1.62 96 1.65 76 1.67 31 0.566 0.515 0.695- 100 1.61 92 1.62 95 1.64 94 1.71 32 0.073 0.015 0.103- 102 1.00 11 1.61 33 0.082 0.028 0.438- 12 1.62 1 1.63 34 0.302 0.240 0.268- 2 1.63 6 1.63 35 0.297 0.186 0.552- 3 1.64 7 1.66 36 0.155 0.268 0.107- 103 0.97 4 1.67 37 0.157 0.276 0.415- 1 1.62 5 1.62 38 0.419 0.489 0.268- 9 1.62 6 1.63 39 0.360 0.435 0.594- 10 1.62 7 1.64 40 0.466 0.308 0.184- 6 1.63 18 1.63 41 0.449 0.374 0.480- 19 1.62 7 1.67 42 0.224 0.435 0.194- 6 1.63 4 1.63 43 0.200 0.407 0.513- 5 1.59 7 1.64 44 0.268 0.070 0.356- 1 1.63 2 1.63 45 0.153 0.067 0.638- 111 0.98 3 1.63 46 0.015 0.144 0.336- 16 1.62 1 1.62 47 0.898 0.228 0.659- 17 1.65 29 1.67 48 0.052 0.520 0.109- 104 1.00 4 1.61 49 0.072 0.526 0.431- 5 1.63 8 1.63 50 0.309 0.741 0.268- 9 1.63 13 1.63 51 0.380 0.688 0.565- 14 1.62 10 1.64 52 0.167 0.762 0.106- 105 0.97 11 1.67 53 0.145 0.778 0.412- 12 1.62 8 1.62 54 0.423 0.992 0.268- 2 1.63 13 1.63 55 0.378 0.945 0.591- 3 1.62 14 1.63 56 0.478 0.809 0.185- 13 1.63 25 1.63 57 0.441 0.870 0.483- 14 1.62 26 1.62 58 0.234 0.934 0.192- 13 1.62 11 1.63 59 0.188 0.862 0.519- 14 1.63 12 1.63 60 0.278 0.577 0.358- 8 1.63 9 1.63 61 0.030 0.642 0.327- 23 1.62 8 1.62 62 0.915 0.533 0.680- 29 1.66 24 1.68 63 0.559 0.987 0.104- 106 1.00 25 1.61 64 0.577 0.080 0.441- 26 1.62 15 1.63 65 0.818 0.194 0.256- 16 1.62 20 1.62 66 0.786 0.201 0.556- 21 1.64 17 1.64 67 0.651 0.236 0.108- 107 0.97 18 1.67 68 0.660 0.324 0.410- 15 1.63 19 1.63 69 0.880 0.444 0.283- 23 1.62 20 1.62 70 0.926 0.426 0.586- 21 1.61 29 1.63 71 0.976 0.329 0.186- 20 1.62 4 1.62 72 0.947 0.326 0.487- 21 1.57 5 1.63 73 0.717 0.405 0.194- 20 1.62 18 1.63 74 0.707 0.435 0.514- 21 1.60 19 1.63 75 0.760 0.097 0.360- 15 1.62 16 1.62 76 0.668 0.100 0.650- 17 1.65 30 1.67 77 0.509 0.185 0.338- 15 1.62 2 1.62 78 0.394 0.153 0.661- 30 1.62 3 1.65 79 0.555 0.488 0.105- 108 1.00 18 1.61 80 0.589 0.578 0.438- 19 1.62 22 1.62 81 0.827 0.695 0.251- 23 1.62 27 1.63 82 0.843 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 0.977 0.594- 17 1.66 28 1.72 87 0.986 0.834 0.183- 27 1.62 11 1.62 88 0.938 0.828 0.486- 12 1.63 28 1.68 89 0.728 0.909 0.191- 27 1.62 25 1.63 90 0.695 0.905 0.519- 28 1.64 26 1.66 91 0.777 0.621 0.360- 22 1.61 23 1.62 92 0.667 0.582 0.647- 31 1.62 24 1.62 93 0.521 0.681 0.334- 22 1.62 9 1.62 94 0.413 0.591 0.679- 10 1.66 31 1.71 95 0.571 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 1.64 98 0.121 0.367 0.675- 113 0.98 29 1.62 99 0.171 0.641 0.630- 114 0.97 10 1.64 100 0.613 0.548 0.759- 115 0.96 31 1.61 101 0.359 0.697 0.799- 116 0.99 117 1.01 102 0.104 0.111 0.107- 32 1.00 103 0.201 0.297 0.072- 36 0.97 104 0.097 0.611 0.109- 48 1.00 105 0.211 0.787 0.071- 52 0.97 106 0.593 0.083 0.108- 63 1.00 107 0.690 0.263 0.072- 67 0.97 108 0.594 0.583 0.108- 79 1.00 109 0.696 0.761 0.071- 83 0.97 110 0.615 0.223 0.557- 96 0.98 111 0.082 0.011 0.620- 45 0.98 112 0.766 0.854 0.694- 97 0.97 113 0.151 0.272 0.677- 98 0.98 114 0.131 0.609 0.666- 99 0.97 115 0.705 0.541 0.773- 100 0.96 116 0.447 0.648 0.805- 101 0.99 117 0.328 0.703 0.758- 101 1.01 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 0.302721040 0.087723180 0.608627080 0.101505090 0.394800890 0.149396730 0.094500930 0.379254990 0.462287630 0.352544350 0.368142890 0.228349920 0.346014830 0.344241370 0.536064800 0.129931190 0.628481880 0.381694370 0.380687870 0.621551870 0.306382490 0.327701150 0.589051500 0.617164440 0.114591750 0.893315570 0.146303740 0.089363040 0.873287100 0.463284370 0.360695780 0.869046620 0.228215260 0.347125710 0.838559260 0.539166550 0.625871170 0.170492830 0.386450170 0.870542010 0.096205750 0.307921610 0.814688180 0.120860880 0.616785430 0.597741670 0.366303200 0.148258790 0.601094730 0.421982620 0.460705990 0.847977380 0.344851180 0.229207620 0.840109410 0.352271340 0.535893580 0.633249870 0.676118660 0.384866170 0.876939460 0.601922530 0.304795670 0.816532260 0.654580300 0.649840110 0.605048260 0.866828810 0.147321180 0.591114920 0.922174830 0.462946460 0.858074970 0.847602800 0.226156010 0.842877560 0.854662250 0.544483450 0.964896080 0.385469140 0.651358940 0.543635770 0.217558250 0.647884030 0.566313950 0.514754790 0.694787080 0.072547710 0.014514230 0.103073870 0.082462280 0.028032950 0.438210170 0.302433900 0.240054190 0.268136210 0.297036920 0.185888140 0.551925200 0.155377600 0.267973470 0.107323060 0.157147340 0.275867080 0.414711210 0.419133920 0.488873600 0.267613630 0.360297050 0.435292360 0.594423260 0.466145670 0.308220310 0.183813540 0.449404890 0.374230920 0.480382830 0.223678930 0.434804240 0.194128540 0.200289860 0.407386120 0.512889270 0.268303470 0.069554680 0.356021960 0.152534130 0.067338510 0.637962300 0.014977020 0.143995640 0.335854020 0.897856260 0.228415060 0.658681170 0.051752090 0.519632810 0.109437080 0.071863500 0.526388760 0.430994670 0.309286780 0.741453380 0.267959750 0.379826320 0.687979440 0.564845380 0.166765770 0.761914780 0.106381600 0.145008760 0.777587070 0.411852740 0.422718310 0.991544910 0.268027310 0.378172120 0.945238440 0.591030980 0.477563390 0.808700190 0.185321140 0.440804600 0.869538620 0.483365540 0.234484590 0.934279950 0.191899200 0.188226280 0.861814940 0.519344250 0.278047300 0.576667420 0.358149440 0.029693650 0.641605210 0.326713360 0.915272620 0.533286880 0.679679040 0.558936860 0.987112910 0.104242560 0.576514180 0.079560130 0.441229100 0.818402230 0.194216080 0.256218100 0.786040600 0.200514150 0.556237370 0.651463830 0.236125840 0.108005680 0.659781030 0.323992910 0.409940360 0.880049050 0.444190060 0.283287380 0.926270160 0.426275850 0.585751530 0.976088160 0.328623690 0.185624160 0.947427580 0.325797120 0.486854530 0.717237120 0.404613360 0.194278260 0.707294930 0.434582760 0.514292000 0.759774050 0.096805540 0.359557990 0.667588820 0.099696410 0.650430490 0.509230030 0.185260820 0.337651730 0.393665700 0.153179340 0.661434340 0.555169270 0.488305960 0.105449850 0.588838090 0.578330570 0.437799000 0.827126940 0.694994720 0.251159150 0.842700700 0.716724610 0.584910510 0.655579720 0.735173520 0.107241830 0.649412750 0.830028500 0.410661540 0.890537430 0.943917800 0.281303810 0.887171090 0.977393840 0.593715190 0.986075910 0.833925820 0.182596780 0.937623570 0.827905250 0.485738310 0.727744020 0.908842650 0.191363940 0.694511460 0.905076770 0.518969130 0.777189760 0.621330640 0.359507640 0.666548260 0.582005850 0.647212120 0.521155360 0.680751250 0.333947090 0.413127310 0.591162880 0.678525000 0.571081430 0.347409010 0.689307940 0.538788320 0.260948070 0.579697080 0.826729070 0.775942860 0.697980830 0.120811180 0.367366260 0.674561370 0.171265400 0.641367650 0.630318050 0.612591000 0.547831590 0.759158920 0.359438870 0.697111780 0.798538160 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 0.615039020 0.222898520 0.557208810 0.082193890 0.010737500 0.619807810 0.765848500 0.854322910 0.693988580 0.150759290 0.271660120 0.676842770 0.131178630 0.608880240 0.665910520 0.705258360 0.540715090 0.772729560 0.447453820 0.648462710 0.804755680 0.327848580 0.702687470 0.757606190 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 0.30272104 0.08772318 0.60862708 0.10150509 0.39480089 0.14939673 0.09450093 0.37925499 0.46228763 0.35254435 0.36814289 0.22834992 0.34601483 0.34424137 0.53606480 0.12993119 0.62848188 0.38169437 0.38068787 0.62155187 0.30638249 0.32770115 0.58905150 0.61716444 0.11459175 0.89331557 0.14630374 0.08936304 0.87328710 0.46328437 0.36069578 0.86904662 0.22821526 0.34712571 0.83855926 0.53916655 0.62587117 0.17049283 0.38645017 0.87054201 0.09620575 0.30792161 0.81468818 0.12086088 0.61678543 0.59774167 0.36630320 0.14825879 0.60109473 0.42198262 0.46070599 0.84797738 0.34485118 0.22920762 0.84010941 0.35227134 0.53589358 0.63324987 0.67611866 0.38486617 0.87693946 0.60192253 0.30479567 0.81653226 0.65458030 0.64984011 0.60504826 0.86682881 0.14732118 0.59111492 0.92217483 0.46294646 0.85807497 0.84760280 0.22615601 0.84287756 0.85466225 0.54448345 0.96489608 0.38546914 0.65135894 0.54363577 0.21755825 0.64788403 0.56631395 0.51475479 0.69478708 0.07254771 0.01451423 0.10307387 0.08246228 0.02803295 0.43821017 0.30243390 0.24005419 0.26813621 0.29703692 0.18588814 0.55192520 0.15537760 0.26797347 0.10732306 0.15714734 0.27586708 0.41471121 0.41913392 0.48887360 0.26761363 0.36029705 0.43529236 0.59442326 0.46614567 0.30822031 0.18381354 0.44940489 0.37423092 0.48038283 0.22367893 0.43480424 0.19412854 0.20028986 0.40738612 0.51288927 0.26830347 0.06955468 0.35602196 0.15253413 0.06733851 0.63796230 0.01497702 0.14399564 0.33585402 0.89785626 0.22841506 0.65868117 0.05175209 0.51963281 0.10943708 0.07186350 0.52638876 0.43099467 0.30928678 0.74145338 0.26795975 0.37982632 0.68797944 0.56484538 0.16676577 0.76191478 0.10638160 0.14500876 0.77758707 0.41185274 0.42271831 0.99154491 0.26802731 0.37817212 0.94523844 0.59103098 0.47756339 0.80870019 0.18532114 0.44080460 0.86953862 0.48336554 0.23448459 0.93427995 0.19189920 0.18822628 0.86181494 0.51934425 0.27804730 0.57666742 0.35814944 0.02969365 0.64160521 0.32671336 0.91527262 0.53328688 0.67967904 0.55893686 0.98711291 0.10424256 0.57651418 0.07956013 0.44122910 0.81840223 0.19421608 0.25621810 0.78604060 0.20051415 0.55623737 0.65146383 0.23612584 0.10800568 0.65978103 0.32399291 0.40994036 0.88004905 0.44419006 0.28328738 0.92627016 0.42627585 0.58575153 0.97608816 0.32862369 0.18562416 0.94742758 0.32579712 0.48685453 0.71723712 0.40461336 0.19427826 0.70729493 0.43458276 0.51429200 0.75977405 0.09680554 0.35955799 0.66758882 0.09969641 0.65043049 0.50923003 0.18526082 0.33765173 0.39366570 0.15317934 0.66143434 0.55516927 0.48830596 0.10544985 0.58883809 0.57833057 0.43779900 0.82712694 0.69499472 0.25115915 0.84270070 0.71672461 0.58491051 0.65557972 0.73517352 0.10724183 0.64941275 0.83002850 0.41066154 0.89053743 0.94391780 0.28130381 0.88717109 0.97739384 0.59371519 0.98607591 0.83392582 0.18259678 0.93762357 0.82790525 0.48573831 0.72774402 0.90884265 0.19136394 0.69451146 0.90507677 0.51896913 0.77718976 0.62133064 0.35950764 0.66654826 0.58200585 0.64721212 0.52115536 0.68075125 0.33394709 0.41312731 0.59116288 0.67852500 0.57108143 0.34740901 0.68930794 0.53878832 0.26094807 0.57969708 0.82672907 0.77594286 0.69798083 0.12081118 0.36736626 0.67456137 0.17126540 0.64136765 0.63031805 0.61259100 0.54783159 0.75915892 0.35943887 0.69711178 0.79853816 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 0.61503902 0.22289852 0.55720881 0.08219389 0.01073750 0.61980781 0.76584850 0.85432291 0.69398858 0.15075929 0.27166012 0.67684277 0.13117863 0.60888024 0.66591052 0.70525836 0.54071509 0.77272956 0.44745382 0.64846271 0.80475568 0.32784858 0.70268747 0.75760619 position of ions in cartesian coordinates (Angst): 1.25824390 1.24101145 9.03690520 3.65212271 1.18155697 7.18929855 2.94981068 0.85480274 14.25872047 0.98909808 3.84706621 3.50001878 0.92084730 3.69558198 10.83032666 3.43530496 3.58730213 5.34970885 3.37167923 3.35439807 12.55875459 1.26609109 6.12412855 8.94221356 3.70954443 6.05660032 7.17783093 3.19322487 5.73990631 14.45873101 1.11661868 8.70475278 3.42755720 0.87078206 8.50958895 10.85367797 3.51473510 8.46826836 5.34655408 3.38250400 8.17118977 12.63142140 6.09868896 1.66133669 9.05363092 8.48283992 0.93745961 7.21388894 7.93858233 1.17770709 14.44985168 5.82458611 3.56937560 3.47335949 5.85725940 4.11193368 10.79327251 8.26296294 3.36034025 5.36980277 8.18629493 3.43264466 12.55474331 6.17058937 6.58831658 9.01652147 8.54517872 5.86532575 7.14065542 7.95655163 6.37843991 15.22424615 5.89578386 8.44665731 3.45139346 5.76001294 8.98596664 10.84576152 8.36135709 8.25931292 5.29831063 8.21326867 8.32810246 12.75598403 9.40225617 3.75613465 15.25982881 5.29736091 2.11995721 15.17841973 5.51834435 5.01593540 16.27724938 0.70692810 0.14143130 2.41478164 0.80353884 0.27316204 10.26624764 2.94701270 2.33916484 6.28180932 2.89442280 1.81135352 12.93032697 1.51404906 2.61121924 2.51433031 1.53129397 2.68813710 9.71572152 4.08417504 4.76374080 6.26956649 3.51084975 4.24162805 13.92595792 4.54227258 3.00339733 4.30632479 4.37914506 3.64662584 11.25425522 2.17959907 4.23687165 4.54798131 1.95168849 3.96970072 12.01580569 2.61443487 0.67776306 8.34076855 1.48634137 0.65616799 14.94597662 0.14594088 1.40313959 7.86828051 8.74899871 2.22574944 15.43137167 0.50428893 5.06346838 2.56385689 0.70026094 5.12930052 10.09720521 3.01378936 7.22495900 6.27767528 3.70114921 6.70389182 13.23301681 1.62501903 7.42434143 2.49227408 1.41301176 7.57705724 9.64875420 4.11910248 9.66193090 6.27925805 3.68503015 9.21070584 13.84648467 4.65353049 7.88023344 4.34164437 4.29534108 8.47306257 11.32413319 2.28489288 9.10392280 4.49575305 1.83413710 8.39780056 12.16703090 2.70938187 5.61923187 8.39061047 0.28934443 6.25200648 7.65413605 8.91870930 5.19651801 15.92330305 5.44645962 9.61874407 2.44216134 5.61773865 0.77525937 10.33697416 7.97477322 1.89250363 6.00259566 7.65943114 1.95387404 13.03135111 6.34807203 2.30088575 2.53032251 6.42911749 3.15709059 9.60395157 8.57547956 4.32833009 6.63676609 9.02587285 4.15376829 13.72279940 9.51131538 3.20221439 4.34874342 9.23203752 3.17467139 11.40587214 6.98898801 3.94268206 4.55148891 6.89210813 4.23471348 12.04866840 7.40348147 0.94330416 8.42360953 6.50519909 0.97147372 15.23807738 4.96210037 1.80524071 7.91039668 3.83600455 1.49262851 15.49587206 5.40974702 4.75820953 2.47044534 5.73782678 5.63543814 10.25661488 8.05978958 6.77225095 5.88407620 8.21154529 6.98399395 13.70309626 6.38817858 7.16376603 2.51242728 6.32808565 8.08806331 9.62084715 8.67768169 9.19783710 6.59029564 8.64487900 9.52403834 13.90936948 9.60863921 8.12604005 4.27781893 9.13650411 8.06737369 11.37972169 7.09137061 8.85605361 4.48321315 6.76754191 8.81935767 12.15824271 7.57318572 6.05444458 8.42242995 6.49505954 5.67125124 15.16267844 5.07830460 6.63345802 7.82360556 4.02564471 5.76048027 15.89626657 5.56480020 3.38526456 16.14888584 5.25012580 2.54276150 13.58095769 8.05591261 7.56103553 16.35207153 1.17722280 3.57973439 15.80340792 1.66886486 6.24969162 14.76688957 5.96928273 5.33824632 17.78533225 3.50248737 6.79288026 18.70789648 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 5.99313702 2.17199451 13.05410969 0.80092357 0.10462964 14.52065903 7.46267286 8.32479582 16.25854238 1.46904676 2.64714314 15.85685583 1.27824655 5.93312390 15.60073857 6.87226314 5.26890087 18.10326086 4.36013321 6.31882815 18.85355855 3.19466148 6.84721157 17.74895539 -------------------------------------------------------------------------------------------------------- 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 426135. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12069. 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 1344 Maximum index for augmentation-charges 1357 (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) : 0.4228953E+04 (-0.2386164E+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 = 45842.04736812 -Hartree energ DENC = -75949.48560945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.61789672 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.01715783 eigenvalues EBANDS = -1936.26895971 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4228.95345425 eV energy without entropy = 4228.97061208 energy(sigma->0) = 4228.95917352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.4659715E+04 (-0.4556460E+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 = 45842.04736812 -Hartree energ DENC = -75949.48560945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.61789672 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01452004 eigenvalues EBANDS = -6596.01534022 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.76124839 eV energy without entropy = -430.77576843 energy(sigma->0) = -430.76608841 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5126005E+03 (-0.5103917E+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 = 45842.04736812 -Hartree energ DENC = -75949.48560945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.61789672 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01160242 eigenvalues EBANDS = -7108.61294699 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.36177279 eV energy without entropy = -943.37337521 energy(sigma->0) = -943.36564026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1221272E+02 (-0.1216734E+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 = 45842.04736812 -Hartree energ DENC = -75949.48560945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.61789672 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01159747 eigenvalues EBANDS = -7120.82566058 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.57449133 eV energy without entropy = -955.58608880 energy(sigma->0) = -955.57835715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.4023368E+00 (-0.4018095E+00) number of electron 559.9999676 magnetization augmentation part 51.8977922 magnetization Broyden mixing: rms(total) = 0.81274E+01 rms(broyden)= 0.81218E+01 rms(prec ) = 0.84394E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45842.04736812 -Hartree energ DENC = -75949.48560945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.61789672 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01159737 eigenvalues EBANDS = -7121.22799724 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.97682809 eV energy without entropy = -955.98842546 energy(sigma->0) = -955.98069388 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1082050E+03 (-0.4718395E+02) number of electron 559.9999730 magnetization augmentation part 42.2496975 magnetization Broyden mixing: rms(total) = 0.37637E+01 rms(broyden)= 0.37614E+01 rms(prec ) = 0.37965E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1342 1.1342 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45842.04736812 -Hartree energ DENC = -77257.55568563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.62528389 PAW double counting = 45917.46012998 -45520.85760546 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -5765.22006875 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.77181105 eV energy without entropy = -847.78340686 energy(sigma->0) = -847.77567632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.4747797E+00 (-0.1438724E+01) number of electron 559.9999731 magnetization augmentation part 41.5693661 magnetization Broyden mixing: rms(total) = 0.14624E+01 rms(broyden)= 0.14622E+01 rms(prec ) = 0.14905E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2789 1.2789 1.2789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45842.04736812 -Hartree energ DENC = -77467.26077312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.75337953 PAW double counting = 65567.12730943 -65170.20692956 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5566.48615256 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.29703134 eV energy without entropy = -847.30862718 energy(sigma->0) = -847.30089662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3402256E+00 (-0.9561944E-01) number of electron 559.9999730 magnetization augmentation part 41.7838896 magnetization Broyden mixing: rms(total) = 0.59350E+00 rms(broyden)= 0.59348E+00 rms(prec ) = 0.61092E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5590 1.0864 1.0864 2.5042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45842.04736812 -Hartree energ DENC = -77566.14097416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.72452202 PAW double counting = 75619.99550213 -75223.13179575 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5471.18019493 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.95680574 eV energy without entropy = -846.96840158 energy(sigma->0) = -846.96067102 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.4785651E-01 (-0.4196975E-01) number of electron 559.9999730 magnetization augmentation part 41.7083483 magnetization Broyden mixing: rms(total) = 0.86726E-01 rms(broyden)= 0.86682E-01 rms(prec ) = 0.97524E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4998 2.5216 1.0363 1.0363 1.4050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45842.04736812 -Hartree energ DENC = -77692.66266813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.64664848 PAW double counting = 83484.96288786 -83088.68321935 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5349.94873303 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.90894923 eV energy without entropy = -846.92054507 energy(sigma->0) = -846.91281451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.5362231E-02 (-0.6957243E-02) number of electron 559.9999730 magnetization augmentation part 41.6669798 magnetization Broyden mixing: rms(total) = 0.58762E-01 rms(broyden)= 0.58734E-01 rms(prec ) = 0.67421E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3879 2.5537 1.6668 1.0260 1.0260 0.6666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45842.04736812 -Hartree energ DENC = -77716.37367004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.18669698 PAW double counting = 83030.89031870 -82634.57271392 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5326.82107812 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.91431146 eV energy without entropy = -846.92590730 energy(sigma->0) = -846.91817674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.8662700E-03 (-0.6633260E-03) number of electron 559.9999730 magnetization augmentation part 41.6796781 magnetization Broyden mixing: rms(total) = 0.32711E-01 rms(broyden)= 0.32708E-01 rms(prec ) = 0.42088E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4777 2.5073 2.2653 1.0260 1.0260 1.0208 1.0208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45842.04736812 -Hartree energ DENC = -77727.94589388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.29683678 PAW double counting = 82814.30479373 -82417.90490172 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5315.44041505 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.91344519 eV energy without entropy = -846.92504103 energy(sigma->0) = -846.91731047 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.5615244E-03 (-0.6946330E-03) number of electron 559.9999730 magnetization augmentation part 41.6804103 magnetization Broyden mixing: rms(total) = 0.11693E-01 rms(broyden)= 0.11682E-01 rms(prec ) = 0.21227E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5124 2.9759 2.5170 1.1526 1.1526 0.9084 0.9402 0.9402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45842.04736812 -Hartree energ DENC = -77745.77141058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.43938505 PAW double counting = 82498.48024785 -82102.01269362 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5297.82567036 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.91400671 eV energy without entropy = -846.92560255 energy(sigma->0) = -846.91787199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.2931186E-02 (-0.4580917E-03) number of electron 559.9999730 magnetization augmentation part 41.6853137 magnetization Broyden mixing: rms(total) = 0.13381E-01 rms(broyden)= 0.13375E-01 rms(prec ) = 0.17666E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5126 3.1427 2.5422 1.1656 1.1656 1.1549 1.1549 0.8875 0.8875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45842.04736812 -Hartree energ DENC = -77759.46883514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.51535911 PAW double counting = 82403.41893999 -82006.90352377 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5284.25501304 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.91693790 eV energy without entropy = -846.92853374 energy(sigma->0) = -846.92080318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.3894936E-02 (-0.2855448E-03) number of electron 559.9999730 magnetization augmentation part 41.6842956 magnetization Broyden mixing: rms(total) = 0.92621E-02 rms(broyden)= 0.92534E-02 rms(prec ) = 0.12222E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6202 3.5350 2.4213 2.2730 1.1857 1.1857 0.8959 1.0349 1.0251 1.0251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45842.04736812 -Hartree energ DENC = -77767.28144735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54263161 PAW double counting = 82454.55019322 -82058.03676095 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5276.47158432 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.92083283 eV energy without entropy = -846.93242867 energy(sigma->0) = -846.92469811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3039 total energy-change (2. order) :-0.5035190E-02 (-0.1417141E-03) number of electron 559.9999730 magnetization augmentation part 41.6821789 magnetization Broyden mixing: rms(total) = 0.42852E-02 rms(broyden)= 0.42787E-02 rms(prec ) = 0.58122E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7321 4.9325 2.7763 2.4783 1.0955 1.0955 1.0930 1.0930 0.8814 0.9378 0.9378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45842.04736812 -Hartree energ DENC = -77776.65335427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57925795 PAW double counting = 82554.82537545 -82158.32031067 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5267.13297143 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.92586802 eV energy without entropy = -846.93746386 energy(sigma->0) = -846.92973330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.2035182E-02 (-0.3806212E-04) number of electron 559.9999730 magnetization augmentation part 41.6811288 magnetization Broyden mixing: rms(total) = 0.38405E-02 rms(broyden)= 0.38394E-02 rms(prec ) = 0.44803E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7193 5.3666 2.8200 2.4640 1.0332 1.0332 1.0359 1.0359 1.1898 1.1489 0.9239 0.8610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45842.04736812 -Hartree energ DENC = -77780.54202792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.58172483 PAW double counting = 82564.46391144 -82167.96222274 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5263.24542377 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.92790321 eV energy without entropy = -846.93949905 energy(sigma->0) = -846.93176849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.9754576E-03 (-0.2431583E-04) number of electron 559.9999730 magnetization augmentation part 41.6814873 magnetization Broyden mixing: rms(total) = 0.26302E-02 rms(broyden)= 0.26282E-02 rms(prec ) = 0.31050E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7288 5.7002 2.8299 2.4528 1.3468 1.3468 1.2240 1.0600 1.0600 0.8774 0.8774 0.9851 0.9851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45842.04736812 -Hartree energ DENC = -77781.48877671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57652467 PAW double counting = 82550.08909340 -82153.58755806 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5262.29429690 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.92887866 eV energy without entropy = -846.94047450 energy(sigma->0) = -846.93274394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2418 total energy-change (2. order) :-0.7342085E-03 (-0.2937094E-05) number of electron 559.9999730 magnetization augmentation part 41.6816676 magnetization Broyden mixing: rms(total) = 0.14030E-02 rms(broyden)= 0.14027E-02 rms(prec ) = 0.17787E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8726 6.9081 3.2609 2.4985 2.4985 1.1800 1.1800 1.0558 1.0558 0.8646 0.9625 0.9625 0.9580 0.9580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45842.04736812 -Hartree energ DENC = -77782.17813271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57389132 PAW double counting = 82540.73858213 -82144.23810686 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5261.60198170 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.92961287 eV energy without entropy = -846.94120871 energy(sigma->0) = -846.93347815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2760 total energy-change (2. order) :-0.5842196E-03 (-0.4404710E-05) number of electron 559.9999730 magnetization augmentation part 41.6819325 magnetization Broyden mixing: rms(total) = 0.77186E-03 rms(broyden)= 0.77111E-03 rms(prec ) = 0.91415E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8614 7.1815 3.3918 2.5846 2.4972 1.2535 1.2535 0.9798 0.9798 1.0248 1.0248 0.8648 0.8648 1.0795 1.0795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45842.04736812 -Hartree energ DENC = -77782.89456298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57136561 PAW double counting = 82533.51313029 -82137.01352313 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5260.88274184 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.93019709 eV energy without entropy = -846.94179293 energy(sigma->0) = -846.93406237 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2742 total energy-change (2. order) :-0.9316896E-04 (-0.3380970E-05) number of electron 559.9999730 magnetization augmentation part 41.6817164 magnetization Broyden mixing: rms(total) = 0.68987E-03 rms(broyden)= 0.68858E-03 rms(prec ) = 0.76893E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8126 7.3795 3.5003 2.7754 2.4763 1.2482 1.2482 0.9741 0.9741 1.1245 1.1245 0.9440 0.9440 0.9076 0.8418 0.7274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45842.04736812 -Hartree energ DENC = -77783.01175981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57376366 PAW double counting = 82534.79413155 -82138.29400067 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5260.76855994 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.93029026 eV energy without entropy = -846.94188610 energy(sigma->0) = -846.93415554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.3440709E-04 (-0.3337881E-06) number of electron 559.9999730 magnetization augmentation part 41.6818445 magnetization Broyden mixing: rms(total) = 0.58445E-03 rms(broyden)= 0.58441E-03 rms(prec ) = 0.63751E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8115 7.4592 3.6821 2.7852 2.4376 1.4358 1.2994 1.2994 1.0507 1.0507 0.8702 0.9111 0.9111 0.9859 0.9859 0.9095 0.9095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45842.04736812 -Hartree energ DENC = -77783.04383346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57350902 PAW double counting = 82534.38546975 -82137.88443932 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5260.73716561 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.93032467 eV energy without entropy = -846.94192051 energy(sigma->0) = -846.93418995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.2255823E-04 (-0.2076418E-06) number of electron 559.9999730 magnetization augmentation part 41.6818831 magnetization Broyden mixing: rms(total) = 0.28008E-03 rms(broyden)= 0.27997E-03 rms(prec ) = 0.31986E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9010 7.8652 4.6615 2.9122 2.4961 2.1953 1.2604 1.2604 0.9706 0.9706 0.9809 0.9809 1.0127 1.0127 1.0100 1.0100 0.8585 0.8585 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45842.04736812 -Hartree energ DENC = -77783.07608710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57398801 PAW double counting = 82536.40118961 -82139.89968084 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5260.70589186 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.93034723 eV energy without entropy = -846.94194307 energy(sigma->0) = -846.93421251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.1186240E-04 (-0.1725532E-06) number of electron 559.9999730 magnetization augmentation part 41.6818591 magnetization Broyden mixing: rms(total) = 0.11676E-03 rms(broyden)= 0.11656E-03 rms(prec ) = 0.13971E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9094 7.9602 4.8603 2.8859 2.4852 2.4852 0.9655 0.9655 1.0573 1.0573 1.2881 1.2881 1.2768 1.0510 1.0510 1.0235 0.8752 0.8970 0.8970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45842.04736812 -Hartree energ DENC = -77783.13644696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57473226 PAW double counting = 82536.90937608 -82140.40755109 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5260.64660433 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.93035909 eV energy without entropy = -846.94195493 energy(sigma->0) = -846.93422437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.3321235E-05 (-0.6882004E-07) number of electron 559.9999730 magnetization augmentation part 41.6818591 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45842.04736812 -Hartree energ DENC = -77783.16746635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57507475 PAW double counting = 82537.39396596 -82140.89228165 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5260.61579007 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.93036241 eV energy without entropy = -846.94195825 energy(sigma->0) = -846.93422769 -------------------------------------------------------------------------------------------------------- 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 -90.2738 2 -90.2796 3 -90.2110 4 -89.9508 5 -90.0151 6 -90.2094 7 -90.3603 8 -90.1466 9 -90.2197 10 -90.0876 11 -89.9219 12 -90.3924 13 -90.1963 14 -90.3002 15 -90.4302 16 -90.2601 17 -91.1531 18 -89.9685 19 -90.3621 20 -90.1807 21 -90.4327 22 -90.2143 23 -90.1508 24 -90.6022 25 -89.9459 26 -90.5506 27 -90.1744 28 -91.1721 29 -90.7408 30 -90.6744 31 -90.5542 32 -75.4406 33 -76.2714 34 -76.1352 35 -75.9617 36 -76.4568 37 -76.0837 38 -76.1270 39 -75.8684 40 -76.0554 41 -76.1908 42 -76.0620 43 -75.6582 44 -76.1694 45 -76.2676 46 -76.1695 47 -76.7123 48 -75.4705 49 -75.9260 50 -76.0858 51 -76.1409 52 -76.4218 53 -76.1751 54 -76.1435 55 -76.1862 56 -76.0422 57 -76.3090 58 -76.0411 59 -76.3222 60 -76.0904 61 -76.0452 62 -76.4660 63 -75.4741 64 -76.4869 65 -76.1180 66 -76.8989 67 -76.5138 68 -76.3983 69 -76.0994 70 -76.5522 71 -76.0646 72 -76.3296 73 -76.0501 74 -76.5125 75 -76.2485 76 -76.7455 77 -76.2672 78 -76.3585 79 -75.5026 80 -76.0799 81 -76.0728 82 -76.4879 83 -76.4960 84 -76.2133 85 -76.1426 86 -76.9121 87 -76.0399 88 -76.4931 89 -76.0319 90 -76.4546 91 -76.1531 92 -76.2667 93 -76.1649 94 -75.9655 95 -76.6404 96 -76.5759 97 -76.2488 98 -76.3640 99 -76.0213 100 -76.5598 101 -74.7064 102 -38.9286 103 -40.6688 104 -38.9647 105 -40.6177 106 -38.9478 107 -40.7227 108 -38.9784 109 -40.7020 110 -40.4771 111 -40.2837 112 -40.5229 113 -40.2601 114 -40.1567 115 -40.9789 116 -38.6141 117 -38.4795 E-fermi : -1.2193 XC(G=0): -6.1537 alpha+bet : -5.8974 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.4110 2.00000 2 -21.8426 2.00000 3 -21.8416 2.00000 4 -21.7082 2.00000 5 -21.6259 2.00000 6 -21.5826 2.00000 7 -21.5291 2.00000 8 -21.4536 2.00000 9 -21.4386 2.00000 10 -21.3951 2.00000 11 -21.3844 2.00000 12 -21.3433 2.00000 13 -21.3036 2.00000 14 -21.1997 2.00000 15 -21.1080 2.00000 16 -21.0933 2.00000 17 -21.0754 2.00000 18 -21.0512 2.00000 19 -21.0181 2.00000 20 -20.9878 2.00000 21 -20.9367 2.00000 22 -20.8665 2.00000 23 -20.8550 2.00000 24 -20.7808 2.00000 25 -20.7578 2.00000 26 -20.7098 2.00000 27 -20.6078 2.00000 28 -20.5419 2.00000 29 -20.5118 2.00000 30 -20.4862 2.00000 31 -20.4744 2.00000 32 -20.4019 2.00000 33 -20.3601 2.00000 34 -20.3317 2.00000 35 -20.3250 2.00000 36 -20.3005 2.00000 37 -20.2688 2.00000 38 -20.2195 2.00000 39 -20.1480 2.00000 40 -20.1323 2.00000 41 -20.1256 2.00000 42 -20.1134 2.00000 43 -20.0962 2.00000 44 -20.0420 2.00000 45 -20.0286 2.00000 46 -19.9864 2.00000 47 -19.9473 2.00000 48 -19.9390 2.00000 49 -19.9303 2.00000 50 -19.9054 2.00000 51 -19.8798 2.00000 52 -19.8619 2.00000 53 -19.8342 2.00000 54 -19.8275 2.00000 55 -19.7986 2.00000 56 -19.7922 2.00000 57 -19.7686 2.00000 58 -19.7506 2.00000 59 -19.7428 2.00000 60 -19.7181 2.00000 61 -19.6959 2.00000 62 -19.6906 2.00000 63 -19.6759 2.00000 64 -19.6537 2.00000 65 -19.6525 2.00000 66 -19.5810 2.00000 67 -19.5656 2.00000 68 -19.5483 2.00000 69 -19.4243 2.00000 70 -19.0389 2.00000 71 -11.6885 2.00000 72 -11.2652 2.00000 73 -11.1493 2.00000 74 -10.9757 2.00000 75 -10.9158 2.00000 76 -10.8815 2.00000 77 -10.8541 2.00000 78 -10.7637 2.00000 79 -10.7585 2.00000 80 -10.6870 2.00000 81 -10.4725 2.00000 82 -10.0671 2.00000 83 -10.0050 2.00000 84 -9.9747 2.00000 85 -9.9707 2.00000 86 -9.9262 2.00000 87 -9.9070 2.00000 88 -9.8388 2.00000 89 -9.8152 2.00000 90 -9.6876 2.00000 91 -9.6465 2.00000 92 -9.5818 2.00000 93 -9.1161 2.00000 94 -9.0316 2.00000 95 -8.9659 2.00000 96 -8.9353 2.00000 97 -8.8498 2.00000 98 -8.8031 2.00000 99 -8.7962 2.00000 100 -8.7494 2.00000 101 -8.7143 2.00000 102 -8.6493 2.00000 103 -8.5885 2.00000 104 -8.4811 2.00000 105 -8.4353 2.00000 106 -8.3570 2.00000 107 -8.2623 2.00000 108 -8.1709 2.00000 109 -8.1466 2.00000 110 -8.1072 2.00000 111 -8.0915 2.00000 112 -8.0376 2.00000 113 -8.0010 2.00000 114 -7.9907 2.00000 115 -7.9526 2.00000 116 -7.9348 2.00000 117 -7.9273 2.00000 118 -7.8903 2.00000 119 -7.8865 2.00000 120 -7.8703 2.00000 121 -7.8466 2.00000 122 -7.7999 2.00000 123 -7.7782 2.00000 124 -7.7571 2.00000 125 -7.7067 2.00000 126 -7.6735 2.00000 127 -7.6556 2.00000 128 -7.6099 2.00000 129 -7.5961 2.00000 130 -7.5718 2.00000 131 -7.5325 2.00000 132 -7.4861 2.00000 133 -7.4592 2.00000 134 -7.4511 2.00000 135 -7.4141 2.00000 136 -7.3369 2.00000 137 -7.3018 2.00000 138 -7.2692 2.00000 139 -7.1853 2.00000 140 -7.1191 2.00000 141 -6.9099 2.00000 142 -6.6360 2.00000 143 -6.1951 2.00000 144 -5.9800 2.00000 145 -5.9154 2.00000 146 -5.7736 2.00000 147 -5.7526 2.00000 148 -5.6908 2.00000 149 -5.6696 2.00000 150 -5.6455 2.00000 151 -5.5870 2.00000 152 -5.5813 2.00000 153 -5.5308 2.00000 154 -5.4842 2.00000 155 -5.4684 2.00000 156 -5.4335 2.00000 157 -5.4199 2.00000 158 -5.4148 2.00000 159 -5.3817 2.00000 160 -5.3615 2.00000 161 -5.3454 2.00000 162 -5.3258 2.00000 163 -5.3151 2.00000 164 -5.2778 2.00000 165 -5.2248 2.00000 166 -5.2051 2.00000 167 -5.1736 2.00000 168 -5.1282 2.00000 169 -5.0662 2.00000 170 -5.0529 2.00000 171 -5.0222 2.00000 172 -5.0054 2.00000 173 -4.9892 2.00000 174 -4.9640 2.00000 175 -4.9437 2.00000 176 -4.9216 2.00000 177 -4.8895 2.00000 178 -4.8785 2.00000 179 -4.8350 2.00000 180 -4.8257 2.00000 181 -4.8061 2.00000 182 -4.7886 2.00000 183 -4.7733 2.00000 184 -4.7682 2.00000 185 -4.7106 2.00000 186 -4.6813 2.00000 187 -4.6730 2.00000 188 -4.6700 2.00000 189 -4.6474 2.00000 190 -4.6336 2.00000 191 -4.5962 2.00000 192 -4.5883 2.00000 193 -4.5505 2.00000 194 -4.5437 2.00000 195 -4.5121 2.00000 196 -4.4979 2.00000 197 -4.4699 2.00000 198 -4.4373 2.00000 199 -4.4138 2.00000 200 -4.3961 2.00000 201 -4.3642 2.00000 202 -4.3509 2.00000 203 -4.3281 2.00000 204 -4.2980 2.00000 205 -4.2838 2.00000 206 -4.2613 2.00000 207 -4.2517 2.00000 208 -4.2213 2.00000 209 -4.2029 2.00000 210 -4.1807 2.00000 211 -4.1353 2.00000 212 -4.1322 2.00000 213 -4.1057 2.00000 214 -4.0893 2.00000 215 -4.0458 2.00000 216 -4.0041 2.00000 217 -3.9931 2.00000 218 -3.9530 2.00000 219 -3.9258 2.00000 220 -3.9065 2.00000 221 -3.8938 2.00000 222 -3.8799 2.00000 223 -3.8501 2.00000 224 -3.8161 2.00000 225 -3.7963 2.00000 226 -3.7670 2.00000 227 -3.7652 2.00000 228 -3.7433 2.00000 229 -3.7238 2.00000 230 -3.7035 2.00000 231 -3.6925 2.00000 232 -3.6741 2.00000 233 -3.6298 2.00000 234 -3.6094 2.00000 235 -3.5947 2.00000 236 -3.5659 2.00000 237 -3.5378 2.00000 238 -3.5296 2.00000 239 -3.5051 2.00000 240 -3.4836 2.00000 241 -3.4587 2.00000 242 -3.4223 2.00000 243 -3.4157 2.00000 244 -3.3871 2.00000 245 -3.3621 2.00000 246 -3.3498 2.00000 247 -3.3265 2.00000 248 -3.3149 2.00000 249 -3.2997 2.00000 250 -3.2559 2.00000 251 -3.2300 2.00000 252 -3.2084 2.00000 253 -3.1964 2.00000 254 -3.1796 2.00000 255 -3.1351 2.00000 256 -3.1210 2.00000 257 -3.1018 2.00000 258 -3.0831 2.00000 259 -3.0616 2.00000 260 -3.0464 2.00000 261 -3.0378 2.00000 262 -3.0091 2.00000 263 -2.9953 2.00000 264 -2.9678 2.00000 265 -2.9571 2.00000 266 -2.9431 2.00000 267 -2.8950 2.00000 268 -2.8481 2.00000 269 -2.8219 2.00000 270 -2.7882 2.00000 271 -2.7809 2.00000 272 -2.7145 2.00000 273 -2.6758 2.00000 274 -2.6409 2.00000 275 -2.6102 2.00000 276 -2.5623 2.00000 277 -2.4994 2.00000 278 -2.4241 2.00000 279 -2.4184 2.00000 280 -1.3876 1.99992 281 2.5757 -0.00000 282 3.1326 -0.00000 283 3.6219 -0.00000 284 3.9913 -0.00000 285 4.3999 0.00000 286 4.4475 0.00000 287 4.4762 0.00000 288 4.5899 0.00000 289 4.6172 0.00000 290 4.8020 0.00000 291 4.8572 0.00000 292 5.0329 0.00000 293 5.1628 0.00000 294 5.2073 0.00000 295 5.2483 0.00000 296 5.3021 0.00000 297 5.3436 0.00000 298 5.3904 0.00000 299 5.4337 0.00000 300 5.4915 0.00000 301 5.5738 0.00000 302 5.6652 0.00000 303 5.7031 0.00000 304 5.7524 0.00000 305 5.8553 0.00000 306 5.9097 0.00000 307 5.9890 0.00000 308 6.0231 0.00000 309 6.0779 0.00000 310 6.1117 0.00000 311 6.1989 0.00000 312 6.2309 0.00000 313 6.2562 0.00000 314 6.2932 0.00000 315 6.3519 0.00000 316 6.3621 0.00000 317 6.3876 0.00000 318 6.4251 0.00000 319 6.4526 0.00000 320 6.5067 0.00000 321 6.5527 0.00000 322 6.5769 0.00000 323 6.5812 0.00000 324 6.5986 0.00000 325 6.6508 0.00000 326 6.6573 0.00000 327 6.6819 0.00000 328 6.7622 0.00000 329 6.7716 0.00000 330 6.8131 0.00000 331 6.8346 0.00000 332 6.8574 0.00000 333 6.8760 0.00000 334 6.8922 0.00000 335 6.9124 0.00000 336 6.9248 0.00000 337 7.0060 0.00000 338 7.0345 0.00000 339 7.0874 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -22.3942 2.00000 2 -21.9142 2.00000 3 -21.7753 2.00000 4 -21.6831 2.00000 5 -21.6658 2.00000 6 -21.5571 2.00000 7 -21.5387 2.00000 8 -21.4899 2.00000 9 -21.4063 2.00000 10 -21.3512 2.00000 11 -21.3192 2.00000 12 -21.2998 2.00000 13 -21.2874 2.00000 14 -21.2750 2.00000 15 -21.2568 2.00000 16 -21.2131 2.00000 17 -21.1851 2.00000 18 -21.1168 2.00000 19 -20.9883 2.00000 20 -20.9267 2.00000 21 -20.8271 2.00000 22 -20.8204 2.00000 23 -20.7965 2.00000 24 -20.7797 2.00000 25 -20.6727 2.00000 26 -20.6548 2.00000 27 -20.6140 2.00000 28 -20.5754 2.00000 29 -20.5553 2.00000 30 -20.5271 2.00000 31 -20.4499 2.00000 32 -20.4020 2.00000 33 -20.3789 2.00000 34 -20.3146 2.00000 35 -20.2851 2.00000 36 -20.2622 2.00000 37 -20.2365 2.00000 38 -20.2033 2.00000 39 -20.1978 2.00000 40 -20.1718 2.00000 41 -20.1116 2.00000 42 -20.0772 2.00000 43 -20.0592 2.00000 44 -20.0156 2.00000 45 -20.0057 2.00000 46 -19.9809 2.00000 47 -19.9600 2.00000 48 -19.9533 2.00000 49 -19.9429 2.00000 50 -19.9248 2.00000 51 -19.8919 2.00000 52 -19.8636 2.00000 53 -19.8538 2.00000 54 -19.8276 2.00000 55 -19.8051 2.00000 56 -19.7958 2.00000 57 -19.7622 2.00000 58 -19.7558 2.00000 59 -19.7487 2.00000 60 -19.7361 2.00000 61 -19.7234 2.00000 62 -19.7125 2.00000 63 -19.6913 2.00000 64 -19.6697 2.00000 65 -19.6479 2.00000 66 -19.5720 2.00000 67 -19.5694 2.00000 68 -19.5465 2.00000 69 -19.4241 2.00000 70 -19.0390 2.00000 71 -11.4765 2.00000 72 -11.3486 2.00000 73 -11.1879 2.00000 74 -11.0726 2.00000 75 -10.9550 2.00000 76 -10.9034 2.00000 77 -10.6774 2.00000 78 -10.6289 2.00000 79 -10.5797 2.00000 80 -10.5438 2.00000 81 -10.5310 2.00000 82 -10.4895 2.00000 83 -10.4239 2.00000 84 -10.3189 2.00000 85 -9.9852 2.00000 86 -9.9553 2.00000 87 -9.8504 2.00000 88 -9.7377 2.00000 89 -9.6968 2.00000 90 -9.2842 2.00000 91 -9.2352 2.00000 92 -9.2042 2.00000 93 -9.1796 2.00000 94 -9.1497 2.00000 95 -9.1431 2.00000 96 -9.0890 2.00000 97 -9.0443 2.00000 98 -8.9014 2.00000 99 -8.8320 2.00000 100 -8.7716 2.00000 101 -8.7332 2.00000 102 -8.6601 2.00000 103 -8.5826 2.00000 104 -8.5101 2.00000 105 -8.4425 2.00000 106 -8.3296 2.00000 107 -8.2132 2.00000 108 -8.1922 2.00000 109 -8.1234 2.00000 110 -8.0828 2.00000 111 -8.0518 2.00000 112 -8.0346 2.00000 113 -8.0179 2.00000 114 -7.9925 2.00000 115 -7.9663 2.00000 116 -7.9260 2.00000 117 -7.8993 2.00000 118 -7.8879 2.00000 119 -7.8627 2.00000 120 -7.8608 2.00000 121 -7.8057 2.00000 122 -7.7763 2.00000 123 -7.7434 2.00000 124 -7.7221 2.00000 125 -7.7047 2.00000 126 -7.6784 2.00000 127 -7.6715 2.00000 128 -7.6357 2.00000 129 -7.6130 2.00000 130 -7.5936 2.00000 131 -7.5406 2.00000 132 -7.5111 2.00000 133 -7.4865 2.00000 134 -7.4428 2.00000 135 -7.4205 2.00000 136 -7.3914 2.00000 137 -7.3260 2.00000 138 -7.2922 2.00000 139 -7.1759 2.00000 140 -7.0911 2.00000 141 -6.8941 2.00000 142 -6.6748 2.00000 143 -6.1246 2.00000 144 -5.9993 2.00000 145 -5.8988 2.00000 146 -5.7859 2.00000 147 -5.7316 2.00000 148 -5.7265 2.00000 149 -5.6974 2.00000 150 -5.6336 2.00000 151 -5.6149 2.00000 152 -5.5778 2.00000 153 -5.5256 2.00000 154 -5.5033 2.00000 155 -5.4809 2.00000 156 -5.4226 2.00000 157 -5.3737 2.00000 158 -5.3607 2.00000 159 -5.3283 2.00000 160 -5.3215 2.00000 161 -5.3091 2.00000 162 -5.2871 2.00000 163 -5.2571 2.00000 164 -5.2272 2.00000 165 -5.2072 2.00000 166 -5.1816 2.00000 167 -5.1666 2.00000 168 -5.1533 2.00000 169 -5.1054 2.00000 170 -5.0974 2.00000 171 -5.0719 2.00000 172 -5.0492 2.00000 173 -5.0352 2.00000 174 -4.9915 2.00000 175 -4.9887 2.00000 176 -4.9721 2.00000 177 -4.9577 2.00000 178 -4.9090 2.00000 179 -4.8928 2.00000 180 -4.8445 2.00000 181 -4.8132 2.00000 182 -4.7982 2.00000 183 -4.7653 2.00000 184 -4.7337 2.00000 185 -4.7167 2.00000 186 -4.7129 2.00000 187 -4.6657 2.00000 188 -4.6566 2.00000 189 -4.6180 2.00000 190 -4.5949 2.00000 191 -4.5730 2.00000 192 -4.5594 2.00000 193 -4.5128 2.00000 194 -4.4990 2.00000 195 -4.4897 2.00000 196 -4.4643 2.00000 197 -4.4467 2.00000 198 -4.4225 2.00000 199 -4.3998 2.00000 200 -4.3963 2.00000 201 -4.3571 2.00000 202 -4.3368 2.00000 203 -4.3096 2.00000 204 -4.2999 2.00000 205 -4.2545 2.00000 206 -4.2518 2.00000 207 -4.2223 2.00000 208 -4.2084 2.00000 209 -4.1973 2.00000 210 -4.1583 2.00000 211 -4.1358 2.00000 212 -4.1042 2.00000 213 -4.0890 2.00000 214 -4.0778 2.00000 215 -4.0578 2.00000 216 -4.0374 2.00000 217 -4.0363 2.00000 218 -3.9999 2.00000 219 -3.9471 2.00000 220 -3.9115 2.00000 221 -3.8919 2.00000 222 -3.8537 2.00000 223 -3.8443 2.00000 224 -3.8316 2.00000 225 -3.8225 2.00000 226 -3.8018 2.00000 227 -3.7877 2.00000 228 -3.7696 2.00000 229 -3.7448 2.00000 230 -3.7140 2.00000 231 -3.7000 2.00000 232 -3.6961 2.00000 233 -3.6522 2.00000 234 -3.6258 2.00000 235 -3.6176 2.00000 236 -3.5941 2.00000 237 -3.5704 2.00000 238 -3.5502 2.00000 239 -3.5254 2.00000 240 -3.4893 2.00000 241 -3.4625 2.00000 242 -3.4209 2.00000 243 -3.3936 2.00000 244 -3.3557 2.00000 245 -3.3214 2.00000 246 -3.3182 2.00000 247 -3.3061 2.00000 248 -3.2989 2.00000 249 -3.2832 2.00000 250 -3.2743 2.00000 251 -3.2555 2.00000 252 -3.2122 2.00000 253 -3.1669 2.00000 254 -3.1364 2.00000 255 -3.1201 2.00000 256 -3.1124 2.00000 257 -3.1071 2.00000 258 -3.0679 2.00000 259 -3.0633 2.00000 260 -3.0465 2.00000 261 -3.0301 2.00000 262 -3.0065 2.00000 263 -2.9921 2.00000 264 -2.9756 2.00000 265 -2.9635 2.00000 266 -2.9194 2.00000 267 -2.8809 2.00000 268 -2.8614 2.00000 269 -2.8477 2.00000 270 -2.8070 2.00000 271 -2.7700 2.00000 272 -2.7339 2.00000 273 -2.6495 2.00000 274 -2.6325 2.00000 275 -2.6153 2.00000 276 -2.5813 2.00000 277 -2.5163 2.00000 278 -2.4646 2.00000 279 -2.4245 2.00000 280 -1.3874 1.99959 281 2.8701 -0.00000 282 3.5562 -0.00000 283 3.6533 -0.00000 284 3.7164 -0.00000 285 3.9754 -0.00000 286 4.1766 0.00000 287 4.3406 0.00000 288 4.7271 0.00000 289 4.7575 0.00000 290 4.7917 0.00000 291 4.8108 0.00000 292 4.8544 0.00000 293 4.9463 0.00000 294 5.0653 0.00000 295 5.1621 0.00000 296 5.2638 0.00000 297 5.3712 0.00000 298 5.4743 0.00000 299 5.5713 0.00000 300 5.6472 0.00000 301 5.6707 0.00000 302 5.7207 0.00000 303 5.7738 0.00000 304 5.7945 0.00000 305 5.8181 0.00000 306 5.9140 0.00000 307 6.0127 0.00000 308 6.0779 0.00000 309 6.1126 0.00000 310 6.1193 0.00000 311 6.1558 0.00000 312 6.1826 0.00000 313 6.2653 0.00000 314 6.2996 0.00000 315 6.3096 0.00000 316 6.3663 0.00000 317 6.4211 0.00000 318 6.4518 0.00000 319 6.5117 0.00000 320 6.5389 0.00000 321 6.5643 0.00000 322 6.5976 0.00000 323 6.6259 0.00000 324 6.6750 0.00000 325 6.7098 0.00000 326 6.7284 0.00000 327 6.7535 0.00000 328 6.7835 0.00000 329 6.7980 0.00000 330 6.8222 0.00000 331 6.8531 0.00000 332 6.8722 0.00000 333 6.8863 0.00000 334 6.9214 0.00000 335 6.9460 0.00000 336 6.9649 0.00000 337 6.9828 0.00000 338 7.0070 0.00000 339 7.0750 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -22.3994 2.00000 2 -21.8475 2.00000 3 -21.8053 2.00000 4 -21.7208 2.00000 5 -21.6880 2.00000 6 -21.5514 2.00000 7 -21.5265 2.00000 8 -21.4614 2.00000 9 -21.4146 2.00000 10 -21.3457 2.00000 11 -21.3400 2.00000 12 -21.3130 2.00000 13 -21.2718 2.00000 14 -21.2561 2.00000 15 -21.2414 2.00000 16 -21.2314 2.00000 17 -21.2081 2.00000 18 -21.1083 2.00000 19 -20.9795 2.00000 20 -20.9400 2.00000 21 -20.8615 2.00000 22 -20.8247 2.00000 23 -20.7717 2.00000 24 -20.7455 2.00000 25 -20.6939 2.00000 26 -20.6568 2.00000 27 -20.6090 2.00000 28 -20.5591 2.00000 29 -20.5555 2.00000 30 -20.5219 2.00000 31 -20.4854 2.00000 32 -20.4377 2.00000 33 -20.3663 2.00000 34 -20.3271 2.00000 35 -20.2825 2.00000 36 -20.2345 2.00000 37 -20.2157 2.00000 38 -20.2102 2.00000 39 -20.2041 2.00000 40 -20.1737 2.00000 41 -20.1129 2.00000 42 -20.0896 2.00000 43 -20.0581 2.00000 44 -20.0169 2.00000 45 -20.0048 2.00000 46 -19.9778 2.00000 47 -19.9443 2.00000 48 -19.9421 2.00000 49 -19.9072 2.00000 50 -19.8795 2.00000 51 -19.8747 2.00000 52 -19.8693 2.00000 53 -19.8457 2.00000 54 -19.8278 2.00000 55 -19.8201 2.00000 56 -19.8135 2.00000 57 -19.8026 2.00000 58 -19.7748 2.00000 59 -19.7591 2.00000 60 -19.7378 2.00000 61 -19.7251 2.00000 62 -19.6813 2.00000 63 -19.6600 2.00000 64 -19.6508 2.00000 65 -19.6290 2.00000 66 -19.6207 2.00000 67 -19.5912 2.00000 68 -19.5775 2.00000 69 -19.4173 2.00000 70 -19.0391 2.00000 71 -11.5099 2.00000 72 -11.4053 2.00000 73 -11.2049 2.00000 74 -11.0240 2.00000 75 -10.8912 2.00000 76 -10.8452 2.00000 77 -10.7100 2.00000 78 -10.6284 2.00000 79 -10.5673 2.00000 80 -10.5034 2.00000 81 -10.4945 2.00000 82 -10.4787 2.00000 83 -10.4439 2.00000 84 -10.3984 2.00000 85 -9.9965 2.00000 86 -9.9463 2.00000 87 -9.9165 2.00000 88 -9.8432 2.00000 89 -9.3860 2.00000 90 -9.3628 2.00000 91 -9.2920 2.00000 92 -9.2290 2.00000 93 -9.1830 2.00000 94 -9.1435 2.00000 95 -9.1096 2.00000 96 -9.0892 2.00000 97 -9.0685 2.00000 98 -8.9225 2.00000 99 -8.8321 2.00000 100 -8.7279 2.00000 101 -8.6032 2.00000 102 -8.5369 2.00000 103 -8.4469 2.00000 104 -8.4391 2.00000 105 -8.4221 2.00000 106 -8.3969 2.00000 107 -8.3505 2.00000 108 -8.3275 2.00000 109 -8.2949 2.00000 110 -8.1535 2.00000 111 -8.1480 2.00000 112 -8.1055 2.00000 113 -8.0549 2.00000 114 -7.9992 2.00000 115 -7.9466 2.00000 116 -7.9198 2.00000 117 -7.9016 2.00000 118 -7.8480 2.00000 119 -7.8372 2.00000 120 -7.8101 2.00000 121 -7.7881 2.00000 122 -7.7860 2.00000 123 -7.7463 2.00000 124 -7.7183 2.00000 125 -7.6981 2.00000 126 -7.6925 2.00000 127 -7.6517 2.00000 128 -7.6280 2.00000 129 -7.5979 2.00000 130 -7.5749 2.00000 131 -7.5648 2.00000 132 -7.5380 2.00000 133 -7.5056 2.00000 134 -7.4850 2.00000 135 -7.3777 2.00000 136 -7.3492 2.00000 137 -7.3446 2.00000 138 -7.2346 2.00000 139 -7.2061 2.00000 140 -7.1361 2.00000 141 -6.9223 2.00000 142 -6.6298 2.00000 143 -6.1488 2.00000 144 -5.9958 2.00000 145 -5.9137 2.00000 146 -5.8329 2.00000 147 -5.7123 2.00000 148 -5.6306 2.00000 149 -5.6143 2.00000 150 -5.5707 2.00000 151 -5.5583 2.00000 152 -5.5435 2.00000 153 -5.5283 2.00000 154 -5.5136 2.00000 155 -5.4782 2.00000 156 -5.4419 2.00000 157 -5.4342 2.00000 158 -5.3906 2.00000 159 -5.3770 2.00000 160 -5.3533 2.00000 161 -5.3241 2.00000 162 -5.2857 2.00000 163 -5.2749 2.00000 164 -5.2103 2.00000 165 -5.1727 2.00000 166 -5.1481 2.00000 167 -5.1411 2.00000 168 -5.1255 2.00000 169 -5.1006 2.00000 170 -5.0800 2.00000 171 -5.0523 2.00000 172 -5.0386 2.00000 173 -5.0064 2.00000 174 -4.9915 2.00000 175 -4.9586 2.00000 176 -4.9359 2.00000 177 -4.9036 2.00000 178 -4.8957 2.00000 179 -4.8732 2.00000 180 -4.8221 2.00000 181 -4.8005 2.00000 182 -4.7828 2.00000 183 -4.7771 2.00000 184 -4.7569 2.00000 185 -4.7364 2.00000 186 -4.7119 2.00000 187 -4.6916 2.00000 188 -4.6695 2.00000 189 -4.6548 2.00000 190 -4.6448 2.00000 191 -4.6131 2.00000 192 -4.5897 2.00000 193 -4.5583 2.00000 194 -4.5456 2.00000 195 -4.5109 2.00000 196 -4.4916 2.00000 197 -4.4640 2.00000 198 -4.4408 2.00000 199 -4.4232 2.00000 200 -4.3962 2.00000 201 -4.3442 2.00000 202 -4.3198 2.00000 203 -4.3071 2.00000 204 -4.2813 2.00000 205 -4.2595 2.00000 206 -4.2294 2.00000 207 -4.2076 2.00000 208 -4.1740 2.00000 209 -4.1706 2.00000 210 -4.1263 2.00000 211 -4.1130 2.00000 212 -4.1004 2.00000 213 -4.0970 2.00000 214 -4.0618 2.00000 215 -4.0442 2.00000 216 -4.0309 2.00000 217 -4.0095 2.00000 218 -3.9778 2.00000 219 -3.9666 2.00000 220 -3.9611 2.00000 221 -3.9472 2.00000 222 -3.9141 2.00000 223 -3.9085 2.00000 224 -3.8560 2.00000 225 -3.8502 2.00000 226 -3.7994 2.00000 227 -3.7877 2.00000 228 -3.7568 2.00000 229 -3.7130 2.00000 230 -3.6990 2.00000 231 -3.6763 2.00000 232 -3.6666 2.00000 233 -3.6465 2.00000 234 -3.6341 2.00000 235 -3.5783 2.00000 236 -3.5737 2.00000 237 -3.5666 2.00000 238 -3.5092 2.00000 239 -3.4816 2.00000 240 -3.4408 2.00000 241 -3.4306 2.00000 242 -3.4210 2.00000 243 -3.4063 2.00000 244 -3.3853 2.00000 245 -3.3717 2.00000 246 -3.3298 2.00000 247 -3.2980 2.00000 248 -3.2842 2.00000 249 -3.2633 2.00000 250 -3.2548 2.00000 251 -3.2431 2.00000 252 -3.2244 2.00000 253 -3.2005 2.00000 254 -3.1600 2.00000 255 -3.1499 2.00000 256 -3.1315 2.00000 257 -3.1140 2.00000 258 -3.0991 2.00000 259 -3.0828 2.00000 260 -3.0814 2.00000 261 -3.0493 2.00000 262 -3.0181 2.00000 263 -2.9754 2.00000 264 -2.9520 2.00000 265 -2.9359 2.00000 266 -2.9125 2.00000 267 -2.8713 2.00000 268 -2.8680 2.00000 269 -2.8531 2.00000 270 -2.8228 2.00000 271 -2.7956 2.00000 272 -2.7164 2.00000 273 -2.6596 2.00000 274 -2.6215 2.00000 275 -2.6198 2.00000 276 -2.6120 2.00000 277 -2.4788 2.00000 278 -2.4542 2.00000 279 -2.4418 2.00000 280 -1.3879 2.00058 281 3.0583 -0.00000 282 3.2993 -0.00000 283 3.6163 -0.00000 284 3.6629 -0.00000 285 4.0805 -0.00000 286 4.1168 0.00000 287 4.4041 0.00000 288 4.6193 0.00000 289 4.7448 0.00000 290 4.7910 0.00000 291 4.8014 0.00000 292 4.8240 0.00000 293 5.0773 0.00000 294 5.1329 0.00000 295 5.2452 0.00000 296 5.2899 0.00000 297 5.4056 0.00000 298 5.4667 0.00000 299 5.5489 0.00000 300 5.6053 0.00000 301 5.6643 0.00000 302 5.6819 0.00000 303 5.7424 0.00000 304 5.7799 0.00000 305 5.8887 0.00000 306 5.9052 0.00000 307 5.9498 0.00000 308 5.9867 0.00000 309 6.0490 0.00000 310 6.1066 0.00000 311 6.1739 0.00000 312 6.2508 0.00000 313 6.2682 0.00000 314 6.3244 0.00000 315 6.4055 0.00000 316 6.4149 0.00000 317 6.4418 0.00000 318 6.4651 0.00000 319 6.4796 0.00000 320 6.4870 0.00000 321 6.5278 0.00000 322 6.5431 0.00000 323 6.6282 0.00000 324 6.6461 0.00000 325 6.6538 0.00000 326 6.6740 0.00000 327 6.7532 0.00000 328 6.7692 0.00000 329 6.7938 0.00000 330 6.8185 0.00000 331 6.8311 0.00000 332 6.8580 0.00000 333 6.8708 0.00000 334 6.9432 0.00000 335 6.9596 0.00000 336 6.9940 0.00000 337 7.0139 0.00000 338 7.0440 0.00000 339 7.0848 0.00000 k-point 4 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -22.3837 2.00000 2 -21.8885 2.00000 3 -21.7683 2.00000 4 -21.6925 2.00000 5 -21.6290 2.00000 6 -21.6121 2.00000 7 -21.5314 2.00000 8 -21.4751 2.00000 9 -21.4600 2.00000 10 -21.4308 2.00000 11 -21.3715 2.00000 12 -21.3410 2.00000 13 -21.2937 2.00000 14 -21.2668 2.00000 15 -21.1997 2.00000 16 -21.1546 2.00000 17 -21.0969 2.00000 18 -21.0807 2.00000 19 -21.0358 2.00000 20 -20.9553 2.00000 21 -20.9141 2.00000 22 -20.8750 2.00000 23 -20.7949 2.00000 24 -20.7561 2.00000 25 -20.6920 2.00000 26 -20.6368 2.00000 27 -20.6100 2.00000 28 -20.5425 2.00000 29 -20.4949 2.00000 30 -20.4672 2.00000 31 -20.4216 2.00000 32 -20.3941 2.00000 33 -20.3593 2.00000 34 -20.3494 2.00000 35 -20.3211 2.00000 36 -20.2760 2.00000 37 -20.2010 2.00000 38 -20.1711 2.00000 39 -20.1272 2.00000 40 -20.0951 2.00000 41 -20.0913 2.00000 42 -20.0818 2.00000 43 -20.0651 2.00000 44 -20.0397 2.00000 45 -20.0309 2.00000 46 -19.9887 2.00000 47 -19.9750 2.00000 48 -19.9604 2.00000 49 -19.9369 2.00000 50 -19.9064 2.00000 51 -19.8868 2.00000 52 -19.8644 2.00000 53 -19.8508 2.00000 54 -19.8302 2.00000 55 -19.8262 2.00000 56 -19.8181 2.00000 57 -19.7989 2.00000 58 -19.7749 2.00000 59 -19.7535 2.00000 60 -19.7334 2.00000 61 -19.7321 2.00000 62 -19.7262 2.00000 63 -19.7095 2.00000 64 -19.6407 2.00000 65 -19.6202 2.00000 66 -19.6140 2.00000 67 -19.5885 2.00000 68 -19.5820 2.00000 69 -19.4164 2.00000 70 -19.0390 2.00000 71 -11.3656 2.00000 72 -11.1851 2.00000 73 -11.1233 2.00000 74 -11.0806 2.00000 75 -11.0398 2.00000 76 -10.8696 2.00000 77 -10.8258 2.00000 78 -10.7959 2.00000 79 -10.7185 2.00000 80 -10.6991 2.00000 81 -10.4805 2.00000 82 -10.3882 2.00000 83 -10.2960 2.00000 84 -10.2814 2.00000 85 -10.0137 2.00000 86 -9.9536 2.00000 87 -9.8270 2.00000 88 -9.6996 2.00000 89 -9.5588 2.00000 90 -9.4340 2.00000 91 -9.4054 2.00000 92 -9.2575 2.00000 93 -9.2305 2.00000 94 -9.0935 2.00000 95 -9.0524 2.00000 96 -8.9352 2.00000 97 -8.9217 2.00000 98 -8.8435 2.00000 99 -8.7665 2.00000 100 -8.7393 2.00000 101 -8.6896 2.00000 102 -8.6788 2.00000 103 -8.5768 2.00000 104 -8.4545 2.00000 105 -8.4342 2.00000 106 -8.4291 2.00000 107 -8.3531 2.00000 108 -8.3208 2.00000 109 -8.2647 2.00000 110 -8.1781 2.00000 111 -8.1427 2.00000 112 -8.0195 2.00000 113 -7.9720 2.00000 114 -7.9622 2.00000 115 -7.9431 2.00000 116 -7.8998 2.00000 117 -7.8864 2.00000 118 -7.8796 2.00000 119 -7.8466 2.00000 120 -7.8284 2.00000 121 -7.7920 2.00000 122 -7.7812 2.00000 123 -7.7604 2.00000 124 -7.7370 2.00000 125 -7.6974 2.00000 126 -7.6668 2.00000 127 -7.6616 2.00000 128 -7.6280 2.00000 129 -7.6117 2.00000 130 -7.5981 2.00000 131 -7.5750 2.00000 132 -7.5373 2.00000 133 -7.4952 2.00000 134 -7.4902 2.00000 135 -7.4224 2.00000 136 -7.3836 2.00000 137 -7.3705 2.00000 138 -7.2339 2.00000 139 -7.1569 2.00000 140 -7.1270 2.00000 141 -6.9158 2.00000 142 -6.6746 2.00000 143 -6.0728 2.00000 144 -5.9950 2.00000 145 -5.8882 2.00000 146 -5.7981 2.00000 147 -5.7080 2.00000 148 -5.6955 2.00000 149 -5.6358 2.00000 150 -5.6057 2.00000 151 -5.5806 2.00000 152 -5.5273 2.00000 153 -5.5147 2.00000 154 -5.4762 2.00000 155 -5.4706 2.00000 156 -5.4522 2.00000 157 -5.3955 2.00000 158 -5.3712 2.00000 159 -5.3484 2.00000 160 -5.3139 2.00000 161 -5.2973 2.00000 162 -5.2786 2.00000 163 -5.2467 2.00000 164 -5.2356 2.00000 165 -5.1990 2.00000 166 -5.1877 2.00000 167 -5.1780 2.00000 168 -5.1426 2.00000 169 -5.1218 2.00000 170 -5.1015 2.00000 171 -5.0907 2.00000 172 -5.0575 2.00000 173 -5.0249 2.00000 174 -4.9857 2.00000 175 -4.9535 2.00000 176 -4.9141 2.00000 177 -4.8887 2.00000 178 -4.8798 2.00000 179 -4.8564 2.00000 180 -4.8378 2.00000 181 -4.8100 2.00000 182 -4.7897 2.00000 183 -4.7837 2.00000 184 -4.7582 2.00000 185 -4.7470 2.00000 186 -4.7344 2.00000 187 -4.7162 2.00000 188 -4.6925 2.00000 189 -4.6489 2.00000 190 -4.6375 2.00000 191 -4.6067 2.00000 192 -4.5819 2.00000 193 -4.5401 2.00000 194 -4.5304 2.00000 195 -4.4987 2.00000 196 -4.4530 2.00000 197 -4.4113 2.00000 198 -4.3999 2.00000 199 -4.3706 2.00000 200 -4.3615 2.00000 201 -4.3412 2.00000 202 -4.3107 2.00000 203 -4.2984 2.00000 204 -4.2583 2.00000 205 -4.2416 2.00000 206 -4.2212 2.00000 207 -4.1978 2.00000 208 -4.1858 2.00000 209 -4.1694 2.00000 210 -4.1506 2.00000 211 -4.1352 2.00000 212 -4.1216 2.00000 213 -4.1123 2.00000 214 -4.0952 2.00000 215 -4.0754 2.00000 216 -4.0218 2.00000 217 -3.9980 2.00000 218 -3.9762 2.00000 219 -3.9489 2.00000 220 -3.9310 2.00000 221 -3.9131 2.00000 222 -3.8831 2.00000 223 -3.8611 2.00000 224 -3.8545 2.00000 225 -3.8484 2.00000 226 -3.8331 2.00000 227 -3.7963 2.00000 228 -3.7833 2.00000 229 -3.7577 2.00000 230 -3.7436 2.00000 231 -3.7083 2.00000 232 -3.7023 2.00000 233 -3.6719 2.00000 234 -3.6565 2.00000 235 -3.6235 2.00000 236 -3.5788 2.00000 237 -3.5669 2.00000 238 -3.5377 2.00000 239 -3.5103 2.00000 240 -3.4974 2.00000 241 -3.4676 2.00000 242 -3.4392 2.00000 243 -3.4070 2.00000 244 -3.3719 2.00000 245 -3.3578 2.00000 246 -3.3256 2.00000 247 -3.2911 2.00000 248 -3.2553 2.00000 249 -3.2425 2.00000 250 -3.2182 2.00000 251 -3.1989 2.00000 252 -3.1909 2.00000 253 -3.1641 2.00000 254 -3.1539 2.00000 255 -3.1391 2.00000 256 -3.1170 2.00000 257 -3.1038 2.00000 258 -3.0889 2.00000 259 -3.0798 2.00000 260 -3.0558 2.00000 261 -3.0423 2.00000 262 -3.0211 2.00000 263 -2.9746 2.00000 264 -2.9416 2.00000 265 -2.9289 2.00000 266 -2.9073 2.00000 267 -2.8811 2.00000 268 -2.8662 2.00000 269 -2.8570 2.00000 270 -2.8489 2.00000 271 -2.8137 2.00000 272 -2.7366 2.00000 273 -2.7017 2.00000 274 -2.6296 2.00000 275 -2.5758 2.00000 276 -2.5576 2.00000 277 -2.5355 2.00000 278 -2.4989 2.00000 279 -2.4559 2.00000 280 -1.3876 1.99991 281 3.2772 -0.00000 282 3.5706 -0.00000 283 3.9683 -0.00000 284 4.0378 -0.00000 285 4.0772 -0.00000 286 4.0936 -0.00000 287 4.1115 0.00000 288 4.2021 0.00000 289 4.4463 0.00000 290 4.4912 0.00000 291 4.6478 0.00000 292 4.6857 0.00000 293 4.8324 0.00000 294 4.9924 0.00000 295 5.1182 0.00000 296 5.2022 0.00000 297 5.3174 0.00000 298 5.3605 0.00000 299 5.4619 0.00000 300 5.5636 0.00000 301 5.6452 0.00000 302 5.6880 0.00000 303 5.7594 0.00000 304 5.8349 0.00000 305 5.9918 0.00000 306 6.0326 0.00000 307 6.1366 0.00000 308 6.1620 0.00000 309 6.1840 0.00000 310 6.2671 0.00000 311 6.2786 0.00000 312 6.3243 0.00000 313 6.3416 0.00000 314 6.3933 0.00000 315 6.4308 0.00000 316 6.4821 0.00000 317 6.4985 0.00000 318 6.5332 0.00000 319 6.5520 0.00000 320 6.5658 0.00000 321 6.6071 0.00000 322 6.6398 0.00000 323 6.6968 0.00000 324 6.7264 0.00000 325 6.7389 0.00000 326 6.7664 0.00000 327 6.7835 0.00000 328 6.8082 0.00000 329 6.8261 0.00000 330 6.8821 0.00000 331 6.8894 0.00000 332 6.9048 0.00000 333 6.9410 0.00000 334 6.9533 0.00000 335 6.9668 0.00000 336 7.0005 0.00000 337 7.0081 0.00000 338 7.0163 0.00000 339 7.0865 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 19.206 26.801 -0.002 -0.001 -0.001 -0.004 -0.001 -0.002 26.801 37.404 -0.003 -0.001 -0.002 -0.005 -0.002 -0.003 -0.002 -0.003 4.283 -0.000 0.000 7.987 -0.000 0.000 -0.001 -0.001 -0.000 4.283 -0.000 -0.000 7.987 -0.000 -0.001 -0.002 0.000 -0.000 4.283 0.000 -0.000 7.987 -0.004 -0.005 7.987 -0.000 0.000 14.906 -0.001 0.000 -0.001 -0.002 -0.000 7.987 -0.000 -0.001 14.905 -0.001 -0.002 -0.003 0.000 -0.000 7.987 0.000 -0.001 14.905 total augmentation occupancy for first ion, spin component: 1 13.357 -7.078 0.200 0.015 0.074 -0.082 -0.007 -0.033 -7.078 3.881 -0.118 -0.009 -0.041 0.047 0.004 0.019 0.200 -0.118 5.978 0.057 -0.119 -1.968 -0.014 0.046 0.015 -0.009 0.057 6.441 0.023 -0.014 -2.147 -0.010 0.074 -0.041 -0.119 0.023 5.975 0.046 -0.010 -1.964 -0.082 0.047 -1.968 -0.014 0.046 0.667 0.005 -0.017 -0.007 0.004 -0.014 -2.147 -0.010 0.005 0.736 0.003 -0.033 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 57499.60845 57469.02061-69126.77013 -74.56691 413.19944 -140.75702 Hartree 67464.90926 67184.36475-56866.03411 3.98300 446.50892 -102.33358 E(xc) -2610.72976 -2609.27629 -2610.87110 0.51651 -0.21080 -0.20767 Local ************************118092.34059 74.17956 -879.78371 219.36807 n-local -801.11033 -795.18862 -779.68361 -10.09295 -3.92632 -0.29007 augment 335.56862 332.27610 329.61302 1.04406 1.65382 1.51062 Kinetic 10531.07590 10478.94722 10436.38638 14.71944 25.56768 19.61175 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.6353981 -24.5684456 -41.4217763 9.7827046 3.0090273 -3.0979025 in kB -14.8624729 -17.6952175 -29.8336879 7.0459112 2.1672267 -2.2312384 external PRESSURE = -20.7971261 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 ----------------------------------------------------------------------------------------------- 0.489E+01 0.111E+02 0.735E+02 -.444E+01 -.102E+02 -.733E+02 -.444E+00 -.743E+00 -.616E-01 -.498E-04 -.122E-03 -.924E-04 0.228E+01 0.781E+01 0.231E+03 -.244E+01 -.760E+01 -.231E+03 0.784E-01 -.258E+00 -.323E+00 0.164E-05 -.400E-04 0.108E-03 0.429E+02 0.563E+02 -.459E+03 -.430E+02 -.573E+02 0.459E+03 0.149E+00 0.101E+01 0.347E+00 -.203E-04 -.196E-03 0.469E-03 0.247E+01 -.906E+01 0.508E+03 -.280E+01 0.117E+02 -.509E+03 0.320E+00 -.269E+01 0.145E+01 0.447E-04 -.837E-04 0.248E-04 0.192E+02 0.770E+00 -.771E+02 -.163E+02 0.662E+00 0.777E+02 -.300E+01 -.908E+00 -.123E+01 -.932E-04 -.764E-04 -.164E-03 0.812E+01 0.292E+00 0.375E+03 -.795E+01 -.110E+00 -.375E+03 -.188E+00 -.169E+00 0.276E+00 -.326E-04 -.583E-04 0.199E-03 -.807E+01 0.684E+01 -.214E+03 0.145E+01 -.378E+01 0.215E+03 0.662E+01 -.308E+01 -.117E+01 0.560E-04 -.137E-03 0.119E-03 -.261E+00 -.207E+00 0.744E+02 0.124E+00 -.282E-01 -.741E+02 0.225E-01 -.658E-02 -.407E-02 -.354E-04 0.104E-03 -.923E-04 -.388E+00 0.559E+01 0.227E+03 0.253E+00 -.524E+01 -.227E+03 0.104E+00 -.347E+00 -.279E+00 0.116E-04 0.409E-04 0.963E-04 0.265E+02 -.648E+02 -.450E+03 -.276E+02 0.638E+02 0.450E+03 0.145E+01 0.993E+00 0.554E+00 -.573E-05 0.184E-03 0.572E-03 0.328E+01 -.146E+02 0.509E+03 -.351E+01 0.172E+02 -.510E+03 0.231E+00 -.261E+01 0.161E+01 0.505E-04 0.393E-04 -.907E-04 0.103E+02 0.311E+01 -.103E+03 -.974E+01 -.350E+01 0.102E+03 -.191E+00 0.222E+00 0.795E+00 -.869E-04 0.636E-04 -.453E-04 0.660E+01 -.219E+01 0.373E+03 -.654E+01 0.218E+01 -.374E+03 -.761E-01 -.191E-01 0.360E+00 -.353E-04 0.616E-04 0.194E-03 0.657E+00 0.195E+02 -.272E+03 -.373E+00 -.186E+02 0.274E+03 -.289E+00 -.862E+00 -.130E+01 -.224E-05 0.140E-03 0.127E-03 -.410E+01 -.162E+01 0.812E+02 0.417E+01 0.118E+01 -.816E+02 -.356E-01 0.407E+00 0.251E+00 0.462E-04 -.126E-03 -.614E-04 -.646E+01 0.634E+01 0.227E+03 0.646E+01 -.605E+01 -.227E+03 0.664E-01 -.318E+00 0.234E+00 -.183E-04 -.197E-04 0.142E-03 -.454E+02 0.868E+02 -.495E+03 0.426E+02 -.828E+02 0.493E+03 0.281E+01 -.394E+01 0.251E+01 0.463E-05 -.174E-03 0.259E-03 -.601E+01 -.430E+01 0.511E+03 0.561E+01 0.709E+01 -.513E+03 0.439E+00 -.280E+01 0.155E+01 -.200E-04 -.879E-04 0.135E-03 0.536E+00 -.172E+02 -.654E+02 -.130E+01 0.184E+02 0.649E+02 0.494E+00 -.340E+00 0.288E+00 0.103E-03 -.552E-04 -.155E-03 -.123E+01 0.713E+00 0.381E+03 0.128E+01 -.686E+00 -.380E+03 -.308E-01 0.375E-01 -.349E+00 0.235E-04 -.715E-04 0.226E-03 -.107E+02 -.242E+02 -.230E+03 0.135E+02 0.238E+02 0.229E+03 -.271E+01 0.450E+00 0.156E+01 -.183E-04 -.101E-03 0.755E-04 -.268E+01 -.851E+01 0.743E+02 0.251E+01 0.752E+01 -.739E+02 0.118E+00 0.916E+00 -.207E+00 0.477E-04 0.135E-03 -.659E-04 0.474E-01 0.452E+01 0.232E+03 0.336E+00 -.430E+01 -.232E+03 -.307E+00 -.206E+00 0.225E+00 -.195E-04 0.403E-04 0.133E-03 -.380E+02 -.690E+02 -.478E+03 0.335E+02 0.707E+02 0.482E+03 0.451E+01 -.163E+01 -.358E+01 0.313E-04 0.195E-03 0.510E-03 -.677E+01 -.682E+01 0.512E+03 0.624E+01 0.961E+01 -.513E+03 0.581E+00 -.280E+01 0.158E+01 -.139E-04 0.644E-04 0.383E-04 -.355E+01 0.436E+01 -.104E+03 0.251E+01 -.587E+01 0.102E+03 0.142E+01 0.856E+00 0.239E+01 0.959E-04 0.212E-04 -.748E-04 -.262E+01 -.644E+01 0.385E+03 0.241E+01 0.607E+01 -.385E+03 0.220E+00 0.366E+00 -.758E-01 0.218E-04 0.813E-04 0.230E-03 -.238E+02 0.133E+02 -.281E+03 0.213E+02 -.143E+02 0.280E+03 0.253E+01 0.102E+01 0.860E+00 -.198E-04 0.754E-04 0.130E-03 -.233E+02 0.234E+02 -.559E+03 0.265E+02 -.227E+02 0.556E+03 -.317E+01 -.755E+00 0.227E+01 0.192E-04 0.472E-04 0.522E-03 -.670E+01 0.618E+02 -.575E+03 0.432E+01 -.610E+02 0.572E+03 0.234E+01 -.865E+00 0.295E+01 -.466E-04 -.178E-03 0.477E-03 0.338E+02 -.182E+02 -.560E+03 -.294E+02 0.194E+02 0.560E+03 -.601E+01 -.658E+00 -.660E+00 -.661E-04 0.145E-03 0.568E-03 0.769E+02 -.486E+02 0.902E+03 -.967E+02 0.417E+02 -.928E+03 0.198E+02 0.691E+01 0.256E+02 0.158E-03 -.140E-03 -.263E-03 0.524E+02 -.248E+02 -.116E+03 -.628E+02 0.370E+02 0.128E+03 0.102E+02 -.122E+02 -.129E+02 -.112E-03 -.133E-03 -.207E-03 0.108E+03 0.537E+01 0.457E+03 -.132E+03 -.709E+01 -.457E+03 0.240E+02 0.173E+01 -.287E+00 0.564E-05 -.745E-04 0.285E-03 0.941E+02 0.974E+02 -.347E+03 -.105E+03 -.107E+03 0.328E+03 0.109E+02 0.956E+01 0.187E+02 0.313E-04 -.301E-03 0.341E-03 -.377E+02 0.793E+02 0.863E+03 0.311E+02 -.108E+03 -.848E+03 0.655E+01 0.291E+02 -.145E+02 -.808E-05 -.198E-03 -.208E-03 -.615E+02 -.286E+02 0.700E+02 0.799E+02 0.382E+02 -.790E+02 -.184E+02 -.981E+01 0.890E+01 -.147E-03 -.192E-03 -.259E-03 -.858E+02 0.651E+01 0.447E+03 0.107E+03 -.908E+01 -.447E+03 -.211E+02 0.250E+01 -.103E+00 -.289E-04 -.714E-04 0.315E-03 0.246E+02 -.270E+02 -.621E+03 -.158E+02 0.145E+02 0.637E+03 -.879E+01 0.125E+02 -.161E+02 0.207E-04 0.537E-04 0.500E-03 0.166E+02 0.975E+02 0.708E+03 -.203E+02 -.120E+03 -.712E+03 0.370E+01 0.230E+02 0.433E+01 -.562E-04 -.289E-04 0.358E-03 0.624E+02 -.101E+02 -.919E+02 -.763E+02 0.748E+01 0.765E+02 0.135E+02 0.195E+01 0.166E+02 0.140E-03 -.120E-03 -.242E-03 0.167E+02 -.936E+02 0.640E+03 -.185E+02 0.115E+03 -.636E+03 0.175E+01 -.212E+02 -.446E+01 -.671E-04 -.925E-04 0.263E-03 0.472E+02 -.917E+02 -.324E+03 -.516E+02 0.110E+03 0.340E+03 0.450E+01 -.181E+02 -.158E+02 -.228E-04 -.169E-03 -.139E-03 -.214E+02 0.978E+02 0.159E+03 0.282E+02 -.119E+03 -.150E+03 -.678E+01 0.217E+02 -.902E+01 -.121E-04 -.374E-04 -.487E-04 0.792E+02 0.866E+02 -.868E+03 -.820E+02 -.710E+02 0.899E+03 0.280E+01 -.156E+02 -.313E+02 0.153E-03 -.366E-03 0.783E-03 -.254E+02 -.454E+02 0.303E+03 0.319E+02 0.586E+02 -.313E+03 -.655E+01 -.131E+02 0.106E+02 -.582E-04 -.146E-03 0.885E-04 -.553E+02 0.109E+03 -.953E+03 0.595E+02 -.117E+03 0.976E+03 -.423E+01 0.747E+01 -.225E+02 0.631E-04 -.116E-03 0.566E-03 0.902E+02 -.464E+02 0.891E+03 -.116E+03 0.420E+02 -.912E+03 0.262E+02 0.445E+01 0.204E+02 0.262E-03 -.952E-04 0.378E-04 0.737E+02 -.458E+02 -.688E+02 -.890E+02 0.549E+02 0.781E+02 0.150E+02 -.895E+01 -.990E+01 -.611E-04 0.820E-04 -.286E-03 0.103E+03 -.267E+00 0.455E+03 -.127E+03 -.120E+01 -.454E+03 0.241E+02 0.152E+01 -.477E+00 0.275E-04 0.123E-03 0.307E-03 -.651E+02 -.122E+02 -.444E+03 0.820E+02 -.990E-01 0.432E+03 -.169E+02 0.122E+02 0.118E+02 -.174E-04 0.390E-03 0.368E-03 -.455E+02 0.853E+02 0.859E+03 0.397E+02 -.114E+03 -.843E+03 0.583E+01 0.288E+02 -.159E+02 0.411E-04 0.220E-03 -.370E-03 -.517E+02 -.410E+02 0.583E+02 0.663E+02 0.515E+02 -.693E+02 -.146E+02 -.104E+02 0.109E+02 -.105E-03 0.186E-03 -.112E-03 -.893E+02 0.389E+01 0.446E+03 0.111E+03 -.561E+01 -.446E+03 -.219E+02 0.170E+01 -.226E+00 -.369E-04 0.168E-04 0.352E-03 -.687E+02 0.785E+02 -.699E+03 0.895E+02 -.861E+02 0.716E+03 -.207E+02 0.757E+01 -.166E+02 -.818E-04 -.148E-04 0.508E-03 0.982E+01 0.949E+02 0.693E+03 -.120E+02 -.118E+03 -.695E+03 0.225E+01 0.232E+02 0.244E+01 -.723E-04 0.202E-03 0.303E-03 0.468E+02 0.319E+02 -.146E+03 -.585E+02 -.360E+02 0.128E+03 0.119E+02 0.409E+01 0.172E+02 0.895E-04 0.137E-03 -.915E-04 0.183E+02 -.986E+02 0.647E+03 -.200E+02 0.120E+03 -.643E+03 0.163E+01 -.211E+02 -.379E+01 -.790E-04 0.539E-04 0.190E-03 0.577E+02 0.125E+02 -.405E+03 -.694E+02 -.108E+02 0.421E+03 0.117E+02 -.170E+01 -.167E+02 -.370E-04 0.130E-03 0.101E-04 -.357E+02 0.763E+02 0.131E+03 0.451E+02 -.955E+02 -.117E+03 -.933E+01 0.192E+02 -.133E+02 -.910E-05 0.130E-03 -.135E-03 -.411E+02 -.395E+02 0.345E+03 0.519E+02 0.500E+02 -.361E+03 -.109E+02 -.104E+02 0.158E+02 -.623E-04 0.579E-04 0.150E-03 -.851E+02 -.514E+02 -.957E+03 0.932E+02 0.580E+02 0.982E+03 -.802E+01 -.662E+01 -.248E+02 0.115E-03 0.291E-03 0.915E-03 0.681E+02 -.483E+02 0.908E+03 -.895E+02 0.416E+02 -.933E+03 0.214E+02 0.665E+01 0.248E+02 -.261E-04 -.107E-03 -.868E-04 0.528E+02 -.168E+02 -.117E+03 -.659E+02 0.305E+02 0.132E+03 0.132E+02 -.138E+02 -.144E+02 0.157E-03 -.189E-03 -.254E-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 0.548E-04 -.604E-04 0.415E-03 -.207E+02 0.108E+03 -.354E+03 0.102E+02 -.122E+03 0.336E+03 0.104E+02 0.140E+02 0.185E+02 0.938E-04 -.331E-03 0.125E-03 -.579E+02 0.821E+02 0.856E+03 0.546E+02 -.111E+03 -.840E+03 0.332E+01 0.289E+02 -.167E+02 0.541E-04 -.237E-03 0.333E-04 -.790E+02 -.458E+02 0.116E+03 0.971E+02 0.572E+02 -.130E+03 -.180E+02 -.115E+02 0.136E+02 0.271E-04 -.169E-03 -.226E-03 -.327E+02 0.437E+02 0.344E+03 0.398E+02 -.561E+02 -.328E+03 -.715E+01 0.123E+02 -.156E+02 -.287E-04 -.704E-04 0.222E-03 -.783E+02 -.102E+03 -.499E+03 0.894E+02 0.126E+03 0.493E+03 -.111E+02 -.233E+02 0.622E+01 -.868E-04 -.316E-04 0.445E-03 0.177E+00 0.701E+02 0.696E+03 0.253E+00 -.869E+02 -.700E+03 -.372E+00 0.168E+02 0.363E+01 0.903E-04 -.802E-04 0.298E-03 0.862E+01 0.632E+02 -.129E+03 -.130E+02 -.794E+02 0.115E+03 0.546E+01 0.158E+02 0.124E+02 -.151E-03 -.145E-03 -.824E-04 0.542E+01 -.822E+02 0.642E+03 -.824E+01 0.102E+03 -.638E+03 0.277E+01 -.197E+02 -.492E+01 0.171E-04 -.132E-03 0.420E-03 -.894E+01 -.144E+03 -.321E+03 0.149E+01 0.165E+03 0.335E+03 0.747E+01 -.209E+02 -.136E+02 0.123E-03 -.631E-04 -.146E-03 -.313E+02 0.591E+02 0.146E+03 0.364E+02 -.742E+02 -.134E+03 -.528E+01 0.152E+02 -.118E+02 -.118E-04 -.625E-04 0.342E-04 0.134E+02 0.207E+03 -.910E+03 -.196E+02 -.230E+03 0.926E+03 0.626E+01 0.239E+02 -.156E+02 -.994E-04 -.279E-03 0.599E-03 -.147E+02 -.615E+02 0.290E+03 0.181E+02 0.778E+02 -.299E+03 -.333E+01 -.163E+02 0.904E+01 0.501E-04 -.141E-03 0.820E-04 0.736E+02 0.108E+03 -.100E+04 -.870E+02 -.109E+03 0.103E+04 0.133E+02 0.115E+01 -.295E+02 -.436E-04 -.370E-03 0.986E-03 0.701E+02 -.465E+02 0.905E+03 -.923E+02 0.407E+02 -.928E+03 0.222E+02 0.588E+01 0.239E+02 -.602E-04 -.152E-03 0.233E-03 0.463E+02 -.593E+02 -.112E+03 -.574E+02 0.715E+02 0.127E+03 0.110E+02 -.121E+02 -.154E+02 0.184E-03 0.146E-03 -.345E-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 0.561E-04 0.108E-03 0.454E-03 -.313E+02 0.560E+01 -.494E+03 0.357E+02 -.210E+02 0.484E+03 -.442E+01 0.154E+02 0.106E+02 -.304E-04 0.259E-03 0.436E-03 -.556E+02 0.824E+02 0.856E+03 0.512E+02 -.111E+03 -.839E+03 0.441E+01 0.289E+02 -.166E+02 -.153E-04 0.228E-03 -.252E-04 -.600E+02 -.361E+02 0.802E+02 0.751E+02 0.481E+02 -.932E+02 -.151E+02 -.119E+02 0.129E+02 0.247E-04 0.159E-03 -.537E-04 -.508E+02 0.348E+02 0.358E+03 0.614E+02 -.466E+02 -.345E+03 -.106E+02 0.118E+02 -.133E+02 -.183E-04 0.726E-04 0.292E-03 -.105E+03 0.571E+02 -.652E+03 0.123E+03 -.651E+02 0.660E+03 -.182E+02 0.802E+01 -.779E+01 -.465E-05 -.145E-03 0.300E-03 0.469E+01 0.491E+02 0.701E+03 -.475E+01 -.641E+02 -.705E+03 0.125E+00 0.150E+02 0.386E+01 0.103E-03 0.203E-03 0.212E-03 0.443E+02 0.623E+02 -.179E+03 -.579E+02 -.764E+02 0.164E+03 0.129E+02 0.146E+02 0.173E+02 -.845E-04 0.197E-03 -.141E-03 0.110E+01 -.922E+02 0.655E+03 -.327E+01 0.113E+03 -.651E+03 0.211E+01 -.205E+02 -.392E+01 0.347E-04 0.781E-04 0.331E-03 0.256E+02 0.176E+02 -.390E+03 -.358E+02 -.112E+02 0.402E+03 0.102E+02 -.632E+01 -.123E+02 0.113E-03 0.363E-04 -.367E-04 -.360E+02 0.227E+02 0.127E+03 0.458E+02 -.302E+02 -.112E+03 -.977E+01 0.743E+01 -.144E+02 -.363E-04 0.128E-03 -.144E-04 0.388E+02 -.929E+02 -.622E+03 -.490E+02 0.927E+02 0.598E+03 0.103E+02 0.261E+00 0.235E+02 0.788E-04 0.359E-03 0.811E-03 -.232E+02 -.528E+02 0.301E+03 0.288E+02 0.659E+02 -.312E+03 -.563E+01 -.131E+02 0.114E+02 0.450E-04 0.966E-04 0.152E-03 0.821E+02 -.136E+03 -.876E+03 -.920E+02 0.149E+03 0.895E+03 0.111E+02 -.137E+02 -.188E+02 -.199E-03 0.371E-03 0.105E-02 -.110E+02 0.911E+02 -.955E+03 0.174E+02 -.964E+02 0.974E+03 -.651E+01 0.519E+01 -.187E+02 -.184E-03 -.460E-04 0.912E-03 0.136E+01 0.127E+02 -.479E+03 -.238E+02 0.716E+01 0.471E+03 0.224E+02 -.198E+02 0.788E+01 0.271E-04 -.239E-03 0.380E-03 -.775E+02 -.158E+03 -.950E+03 0.104E+03 0.150E+03 0.978E+03 -.263E+02 0.722E+01 -.280E+02 0.256E-04 -.252E-04 0.643E-03 -.906E+02 0.102E+02 -.931E+03 0.111E+03 0.214E+02 0.941E+03 -.207E+02 -.315E+02 -.102E+02 0.495E-05 -.765E-05 0.116E-02 0.957E+02 -.152E+03 -.706E+03 -.111E+03 0.175E+03 0.679E+03 0.155E+02 -.230E+02 0.269E+02 0.554E-04 0.332E-03 0.101E-02 -.184E+02 -.329E+02 -.918E+03 -.947E+01 0.428E+02 0.938E+03 0.272E+02 -.938E+01 -.188E+02 -.300E-03 0.255E-03 0.611E-03 0.916E+02 -.952E+02 -.666E+03 -.115E+03 0.113E+03 0.698E+03 0.226E+02 -.171E+02 -.317E+02 -.572E-03 0.449E-03 0.550E-03 -.120E+02 -.497E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 0.153E-04 -.118E-04 -.426E-04 -.436E+02 -.177E+02 0.210E+03 0.474E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.230E-04 -.483E-04 -.430E-04 -.196E+02 -.466E+02 0.140E+03 0.227E+02 0.531E+02 -.140E+03 -.307E+01 -.656E+01 0.130E+00 0.268E-04 0.225E-04 -.258E-04 -.430E+02 -.137E+02 0.210E+03 0.467E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.226E-04 0.237E-04 -.828E-04 -.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 -.277E-05 -.177E-04 -.158E-04 -.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.856E-05 -.568E-04 0.538E-05 -.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.326E+00 -.184E-04 0.745E-05 0.120E-04 -.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.149E-04 0.350E-04 -.295E-04 -.349E+02 0.379E+02 -.269E+02 0.407E+02 -.408E+02 0.225E+02 -.583E+01 0.288E+01 0.437E+01 -.113E-04 -.308E-04 0.465E-04 0.461E+02 0.540E+02 -.967E+02 -.519E+02 -.586E+02 0.933E+02 0.583E+01 0.460E+01 0.334E+01 0.256E-04 -.294E-04 0.112E-03 0.476E+02 -.762E+02 -.145E+03 -.525E+02 0.829E+02 0.145E+03 0.499E+01 -.662E+01 0.538E+00 0.232E-04 -.672E-04 0.113E-03 -.264E+02 0.752E+02 -.164E+03 0.291E+02 -.830E+02 0.164E+03 -.262E+01 0.772E+01 -.562E+00 0.229E-04 -.255E-04 0.188E-03 0.285E+02 -.218E+01 -.206E+03 -.320E+02 -.390E+00 0.213E+03 0.351E+01 0.257E+01 -.705E+01 -.564E-05 0.411E-04 0.235E-03 -.872E+02 0.529E+01 -.169E+03 0.957E+02 -.585E+01 0.172E+03 -.809E+01 0.530E+00 -.312E+01 -.832E-05 0.507E-04 0.570E-04 -.550E+02 0.237E+02 -.126E+03 0.609E+02 -.270E+02 0.126E+03 -.670E+01 0.365E+01 -.152E+01 -.103E-03 0.581E-04 0.481E-04 0.409E+02 -.258E+02 -.597E+02 -.421E+02 0.258E+02 0.544E+02 0.252E+01 -.574E+00 0.681E+01 -.484E-04 0.581E-04 0.163E-03 ----------------------------------------------------------------------------------------------- -.131E+03 -.231E+02 0.101E+03 -.831E-12 0.529E-12 -.581E-11 0.131E+03 0.231E+02 -.101E+03 -.680E-03 0.929E-04 0.213E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.25824 1.24101 9.03691 0.007378 0.081071 0.095042 3.65212 1.18156 7.18930 -0.085933 -0.052730 -0.063021 2.94981 0.85480 14.25872 -0.005934 -0.000055 0.005594 0.98910 3.84707 3.50002 -0.007060 -0.018715 -0.016326 0.92085 3.69558 10.83033 -0.077247 0.524824 -0.602141 3.43530 3.58730 5.34971 -0.010762 0.011980 -0.066244 3.37168 3.35440 12.55875 -0.007428 -0.027605 -0.040207 1.26609 6.12413 8.94221 -0.115327 -0.241905 0.254468 3.70954 6.05660 7.17783 -0.031633 0.002762 0.054400 3.19322 5.73991 14.45873 0.346465 -0.050403 0.334330 1.11662 8.70475 3.42756 0.000398 -0.008283 -0.024460 0.87078 8.50959 10.85368 0.343557 -0.170463 -0.055625 3.51474 8.46827 5.34655 -0.020217 -0.031090 -0.075591 3.38250 8.17119 12.63142 -0.005547 0.043420 -0.010724 6.09869 1.66134 9.05363 0.036620 -0.034169 -0.215598 8.48284 0.93746 7.21389 0.072962 -0.033162 -0.096752 7.93858 1.17771 14.44985 -0.006447 0.005157 0.001335 5.82459 3.56938 3.47336 0.043942 -0.009243 0.005090 5.85726 4.11193 10.79327 -0.271589 0.843261 -0.168079 8.26296 3.36034 5.36980 0.009915 0.065121 -0.070377 8.18629 3.43264 12.55474 0.020504 -0.005702 -0.012566 6.17059 6.58832 9.01652 -0.060899 -0.077654 0.119486 8.54518 5.86533 7.14066 0.075427 0.017127 0.031171 7.95655 6.37844 15.22425 0.093644 0.052860 0.008186 5.89578 8.44666 3.45139 0.049087 -0.007193 0.021505 5.76001 8.98597 10.84576 0.376222 -0.659856 0.569357 8.36136 8.25931 5.29831 0.011736 0.002466 -0.089487 8.21327 8.32810 12.75598 0.025567 0.010827 -0.028838 9.40226 3.75613 15.25983 0.012418 -0.012742 -0.024582 5.29736 2.11996 15.17842 -0.040227 -0.159293 -0.086166 5.51834 5.01594 16.27725 -1.644126 0.595418 -1.093406 0.70693 0.14143 2.41478 -0.017238 -0.013233 0.015806 0.80354 0.27316 10.26625 -0.114827 0.004024 -0.060172 2.94701 2.33916 6.28181 0.005409 0.012404 0.026928 2.89442 1.81135 12.93033 0.022931 -0.015440 -0.030874 1.51405 2.61122 2.51433 0.001474 0.035832 0.005104 1.53129 2.68814 9.71572 -0.028456 -0.180826 -0.079289 4.08418 4.76374 6.26957 0.020597 -0.072911 -0.015344 3.51085 4.24163 13.92596 -0.016132 -0.008349 -0.006997 4.54227 3.00340 4.30632 0.037399 -0.019865 0.001884 4.37915 3.64663 11.25426 -0.486690 -0.691669 1.151863 2.17960 4.23687 4.54798 -0.042374 0.020633 0.011330 1.95169 3.96970 12.01581 0.004029 -0.002972 0.007767 2.61443 0.67776 8.34077 0.033833 -0.005467 -0.024384 1.48634 0.65617 14.94598 -0.014338 0.013295 0.014300 0.14594 1.40314 7.86828 -0.042871 0.026189 -0.034477 8.74900 2.22575 15.43137 -0.014423 0.022476 0.005371 0.50429 5.06347 2.56386 -0.009151 -0.014862 0.016319 0.70026 5.12930 10.09721 -0.305487 0.192439 -0.515972 3.01379 7.22496 6.27768 -0.012883 0.055422 -0.016986 3.70115 6.70389 13.23302 0.000032 -0.054552 0.067473 1.62502 7.42434 2.49227 0.004487 0.004118 0.017366 1.41301 7.57706 9.64875 -0.034958 0.132770 0.032133 4.11910 9.66193 6.27926 0.020851 -0.028385 0.016454 3.68503 9.21071 13.84648 0.010063 -0.004491 -0.020654 4.65353 7.88023 4.34164 0.020266 0.004525 0.022140 4.29534 8.47306 11.32413 0.171626 -0.014269 -0.041296 2.28489 9.10392 4.49575 -0.016314 0.025948 0.025448 1.83414 8.39780 12.16703 0.000128 -0.001355 0.006507 2.70938 5.61923 8.39061 0.074181 0.020864 -0.081425 0.28934 6.25201 7.65414 -0.021141 0.066457 -0.091676 8.91871 5.19652 15.92330 0.031703 -0.043024 0.091768 5.44646 9.61874 2.44216 0.012037 -0.009205 0.006870 5.61774 0.77526 10.33697 0.070600 -0.051450 0.253100 7.97477 1.89250 6.00260 -0.027100 0.028660 0.031841 7.65943 1.95387 13.03135 0.007263 0.011600 -0.012062 6.34807 2.30089 2.53032 -0.008921 0.024668 0.000287 6.42912 3.15709 9.60395 0.087590 -0.057135 0.191001 8.57548 4.32833 6.63677 -0.011865 -0.091446 -0.041357 9.02587 4.15377 13.72280 -0.002019 -0.000230 -0.028462 9.51132 3.20221 4.34874 0.057001 -0.030770 -0.005298 9.23204 3.17467 11.40587 1.080875 -0.336693 -1.731918 6.98899 3.94268 4.55149 -0.050007 0.013941 0.004631 6.89211 4.23471 12.04867 0.011173 0.015767 0.000498 7.40348 0.94330 8.42361 -0.095285 0.024211 0.077206 6.50520 0.97147 15.23808 0.026979 -0.017772 0.003839 4.96210 1.80524 7.91040 0.073416 0.016944 0.086835 3.83600 1.49263 15.49587 -0.050170 -0.026811 -0.000826 5.40975 4.75821 2.47045 -0.008420 0.001038 -0.016818 5.73783 5.63544 10.25661 -0.185923 0.058980 -0.330569 8.05979 6.77225 5.88408 -0.033481 0.045062 -0.001245 8.21155 6.98399 13.70310 0.015647 0.024041 -0.053971 6.38818 7.16377 2.51243 0.009608 0.014690 0.006170 6.32809 8.08806 9.62085 -0.015381 0.123661 -0.056274 8.67768 9.19784 6.59030 0.011302 -0.026554 0.011945 8.64488 9.52404 13.90937 -0.000607 0.007283 0.004094 9.60864 8.12604 4.27782 0.065307 -0.025467 0.014048 9.13650 8.06737 11.37972 -0.710621 0.429066 1.660615 7.09137 8.85605 4.48321 -0.056268 0.037252 -0.007137 6.76754 8.81936 12.15824 -0.001557 -0.002345 0.001745 7.57319 6.05444 8.42243 -0.020946 -0.006431 -0.009661 6.49506 5.67125 15.16268 0.137471 0.063234 -0.431043 5.07830 6.63346 7.82361 0.007967 0.021438 -0.051119 4.02564 5.76048 15.89627 1.277430 -0.700345 0.490084 5.56480 3.38526 16.14889 -0.028610 -0.167657 -0.090494 5.25013 2.54276 13.58096 -0.008195 0.021744 -0.079332 8.05591 7.56104 16.35207 0.012345 0.011278 0.012523 1.17722 3.57973 15.80341 0.017699 -0.001377 0.011626 1.66886 6.24969 14.76689 0.141807 -0.007015 0.014146 5.96928 5.33825 17.78533 -0.690862 0.473568 0.768466 3.50249 6.79288 18.70790 -0.563710 0.282340 -0.275348 1.01464 1.08523 2.51103 0.002851 -0.016613 -0.011873 1.95568 2.89529 1.69761 0.007105 -0.015286 -0.002617 0.94436 5.95778 2.56480 0.010326 0.011772 -0.009863 2.05618 7.67303 1.65822 -0.000440 -0.015196 0.003999 5.78160 0.81113 2.52924 0.002123 -0.015535 -0.025879 6.72430 2.56641 1.67514 0.000586 -0.012026 0.006809 5.78424 5.68039 2.53562 0.012852 0.019351 -0.008195 6.77779 7.41649 1.65929 0.004583 -0.017363 0.008628 5.99314 2.17199 13.05411 0.023281 -0.001256 -0.019591 0.80092 0.10463 14.52066 -0.003677 -0.000389 -0.001326 7.46267 8.32480 16.25854 0.006246 0.008861 0.017349 1.46905 2.64714 15.85686 0.009711 0.000922 0.005253 1.27825 5.93312 15.60074 -0.005476 0.002303 0.044082 6.87226 5.26890 18.10326 0.425346 -0.037052 0.000915 4.36013 6.31883 18.85356 -0.783387 0.337696 -1.077621 3.19466 6.84721 17.74896 1.317206 -0.563712 1.465102 ----------------------------------------------------------------------------------- total drift: 0.089321 0.006642 0.011489 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.9303624097 eV energy without entropy= -846.9419582503 energy(sigma->0) = -846.93422769 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.983 0.500 2.114 4 0.627 0.982 0.503 2.113 5 0.624 0.998 0.531 2.153 6 0.619 0.975 0.509 2.103 7 0.605 0.925 0.472 2.002 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.624 0.966 0.488 2.078 11 0.627 0.983 0.505 2.115 12 0.620 0.982 0.516 2.117 13 0.619 0.975 0.508 2.102 14 0.623 0.985 0.516 2.124 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.952 0.477 2.049 18 0.629 0.982 0.501 2.112 19 0.622 0.986 0.518 2.126 20 0.617 0.981 0.519 2.118 21 0.636 1.031 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 0.948 0.472 2.040 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 0.898 0.438 1.937 29 0.624 0.960 0.478 2.062 30 0.627 0.976 0.493 2.096 31 0.620 0.959 0.485 2.064 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.227 35 1.237 2.977 0.006 4.220 36 1.238 2.973 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.233 2.996 0.005 4.234 39 1.237 3.001 0.006 4.243 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 4.251 44 1.235 2.991 0.006 4.232 45 1.239 2.971 0.010 4.220 46 1.230 3.005 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 1.235 2.990 0.006 4.230 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.987 0.007 4.234 56 1.235 2.991 0.006 4.231 57 1.233 2.999 0.005 4.237 58 1.234 2.992 0.005 4.231 59 1.233 2.993 0.005 4.232 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.240 2.954 0.006 4.200 63 1.239 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 1.237 2.997 0.006 4.240 75 1.232 3.005 0.005 4.242 76 1.240 2.955 0.007 4.202 77 1.231 3.005 0.005 4.241 78 1.243 2.969 0.008 4.220 79 1.239 2.972 0.009 4.221 80 1.234 3.001 0.005 4.241 81 1.235 2.994 0.006 4.235 82 1.230 2.974 0.005 4.208 83 1.238 2.973 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.233 2.950 0.005 4.188 87 1.229 3.009 0.004 4.242 88 1.238 2.960 0.006 4.204 89 1.233 2.995 0.005 4.233 90 1.229 2.980 0.004 4.213 91 1.231 3.008 0.005 4.244 92 1.239 2.994 0.006 4.240 93 1.231 3.007 0.005 4.242 94 1.238 2.941 0.005 4.184 95 1.233 2.992 0.005 4.230 96 1.244 2.987 0.010 4.240 97 1.244 2.955 0.011 4.210 98 1.245 2.959 0.011 4.215 99 1.245 2.957 0.011 4.212 100 1.233 2.994 0.010 4.237 101 1.240 2.923 0.012 4.175 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.153 111 0.148 0.006 0.000 0.154 112 0.153 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.151 0.006 0.000 0.158 115 0.153 0.006 0.000 0.160 116 0.149 0.005 0.000 0.154 117 0.144 0.005 0.000 0.149 -------------------------------------------------- tot 108.10 239.32 16.12 363.54 total amount of memory used by VASP MPI-rank0 426135. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12069. 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): 1073.229 User time (sec): 873.720 System time (sec): 199.509 Elapsed time (sec): 1074.581 Maximum memory used (kb): 942676. Average memory used (kb): N/A Minor page faults: 268955 Major page faults: 0 Voluntary context switches: 24410