vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.01 17:02:11 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 0.123 0.131 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.368 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.303 0.090 0.609- 55 1.62 45 1.63 78 1.64 35 1.64 4 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.088 0.383 0.463- 43 1.59 37 1.62 49 1.63 72 1.63 6 0.346 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.341 0.350 0.537- 39 1.63 43 1.64 35 1.65 41 1.67 8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.315 0.597 0.614- 39 1.62 94 1.63 99 1.63 51 1.64 11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.083 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63 13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.340 0.842 0.539- 57 1.61 51 1.61 59 1.63 55 1.63 15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.810 0.124 0.618- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.595 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.833 0.354 0.536- 72 1.58 74 1.60 70 1.61 66 1.64 22 0.627 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.871 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.813 0.659 0.654- 92 1.64 97 1.64 82 1.67 62 1.68 25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.835 0.856 0.546- 90 1.64 82 1.66 88 1.69 86 1.72 29 0.963 0.389 0.651- 98 1.62 70 1.63 62 1.67 47 1.67 30 0.541 0.223 0.653- 95 1.61 78 1.63 96 1.65 76 1.67 31 0.608 0.495 0.721- 95 1.64 92 1.66 101 1.66 100 1.67 32 0.066 0.018 0.104- 102 1.00 11 1.61 33 0.076 0.032 0.439- 12 1.62 1 1.63 34 0.296 0.244 0.269- 2 1.63 6 1.63 35 0.304 0.188 0.553- 3 1.64 7 1.65 36 0.149 0.272 0.108- 103 0.97 4 1.67 37 0.151 0.280 0.415- 1 1.62 5 1.62 38 0.413 0.493 0.268- 9 1.62 6 1.63 39 0.353 0.442 0.595- 10 1.62 7 1.63 40 0.460 0.312 0.184- 6 1.63 18 1.63 41 0.443 0.378 0.481- 19 1.62 7 1.67 42 0.217 0.438 0.195- 6 1.63 4 1.63 43 0.192 0.406 0.514- 5 1.59 7 1.64 44 0.262 0.073 0.357- 1 1.63 2 1.63 45 0.150 0.074 0.637- 111 0.98 3 1.63 46 0.009 0.148 0.336- 16 1.62 1 1.62 47 0.897 0.232 0.658- 17 1.65 29 1.67 48 0.045 0.523 0.110- 104 1.00 4 1.61 49 0.065 0.530 0.431- 5 1.63 8 1.63 50 0.303 0.745 0.268- 9 1.63 13 1.63 51 0.371 0.688 0.560- 14 1.61 10 1.64 52 0.160 0.766 0.107- 105 0.97 11 1.67 53 0.139 0.781 0.412- 12 1.62 8 1.62 54 0.416 0.995 0.269- 2 1.63 13 1.63 55 0.373 0.945 0.592- 3 1.62 14 1.63 56 0.471 0.812 0.186- 13 1.63 25 1.63 57 0.434 0.873 0.484- 14 1.61 26 1.62 58 0.228 0.938 0.192- 13 1.62 11 1.63 59 0.181 0.868 0.520- 12 1.63 14 1.63 60 0.272 0.580 0.359- 8 1.63 9 1.63 61 0.023 0.645 0.327- 23 1.62 8 1.62 62 0.927 0.543 0.678- 29 1.67 24 1.68 63 0.553 0.991 0.105- 106 1.00 25 1.61 64 0.570 0.083 0.442- 26 1.62 15 1.63 65 0.812 0.198 0.257- 16 1.62 20 1.62 66 0.781 0.201 0.556- 21 1.64 17 1.64 67 0.645 0.240 0.108- 107 0.97 18 1.67 68 0.653 0.328 0.410- 15 1.63 19 1.63 69 0.874 0.448 0.284- 23 1.62 20 1.62 70 0.916 0.430 0.586- 21 1.61 29 1.63 71 0.970 0.332 0.186- 20 1.62 4 1.62 72 0.941 0.329 0.487- 21 1.58 5 1.63 73 0.711 0.408 0.195- 20 1.62 18 1.63 74 0.701 0.437 0.515- 21 1.60 19 1.63 75 0.753 0.100 0.360- 15 1.62 16 1.62 76 0.666 0.105 0.653- 17 1.65 30 1.67 77 0.503 0.189 0.338- 15 1.62 2 1.62 78 0.392 0.150 0.663- 30 1.63 3 1.64 79 0.549 0.492 0.106- 108 1.00 18 1.61 80 0.582 0.582 0.438- 19 1.62 22 1.62 81 0.821 0.699 0.252- 23 1.62 27 1.63 82 0.823 0.719 0.587- 28 1.66 24 1.67 83 0.649 0.739 0.108- 109 0.97 25 1.66 84 0.643 0.834 0.411- 26 1.62 22 1.62 85 0.884 0.948 0.282- 16 1.62 27 1.63 86 0.881 0.979 0.595- 17 1.66 28 1.72 87 0.980 0.838 0.183- 27 1.62 11 1.62 88 0.931 0.832 0.486- 12 1.63 28 1.69 89 0.721 0.912 0.192- 27 1.62 25 1.63 90 0.688 0.908 0.520- 28 1.64 26 1.66 91 0.771 0.625 0.360- 22 1.61 23 1.62 92 0.667 0.581 0.665- 24 1.64 31 1.66 93 0.515 0.684 0.334- 22 1.62 9 1.62 94 0.401 0.616 0.673- 117 0.96 10 1.63 95 0.555 0.345 0.699- 30 1.61 31 1.64 96 0.542 0.277 0.586- 110 0.98 30 1.65 97 0.835 0.785 0.700- 112 0.97 24 1.64 98 0.121 0.368 0.672- 113 0.98 29 1.62 99 0.157 0.649 0.623- 114 0.98 10 1.63 100 0.738 0.452 0.764- 115 0.97 31 1.67 101 0.504 0.578 0.765- 116 0.97 31 1.66 102 0.098 0.115 0.108- 32 1.00 103 0.194 0.301 0.073- 36 0.97 104 0.090 0.615 0.110- 48 1.00 105 0.205 0.791 0.071- 52 0.97 106 0.587 0.087 0.108- 63 1.00 107 0.684 0.267 0.072- 67 0.97 108 0.587 0.587 0.109- 79 1.00 109 0.689 0.765 0.071- 83 0.97 110 0.612 0.231 0.563- 96 0.98 111 0.081 0.017 0.619- 45 0.98 112 0.771 0.861 0.696- 97 0.97 113 0.147 0.271 0.673- 98 0.98 114 0.109 0.618 0.657- 99 0.98 115 0.812 0.519 0.767- 100 0.97 116 0.538 0.572 0.804- 101 0.97 117 0.370 0.665 0.706- 94 0.96 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) 0.122708210 0.131003010 0.386224280 0.368377360 0.124901560 0.307360020 0.303089150 0.089714960 0.609411480 0.095087420 0.398446480 0.149884770 0.088083260 0.382900580 0.462775670 0.346126680 0.371788480 0.228837960 0.341156310 0.349583550 0.536983710 0.123513520 0.632127470 0.382182410 0.374270200 0.625197460 0.306870530 0.315157380 0.597101520 0.613686560 0.108174080 0.896961160 0.146791780 0.082945370 0.876932690 0.463772410 0.354278110 0.872692210 0.228703300 0.339710240 0.842271880 0.538582850 0.619453500 0.174138420 0.386938210 0.864124340 0.099851340 0.308409650 0.810364090 0.123893200 0.617544280 0.591324000 0.369948790 0.148746830 0.594677060 0.425628210 0.461194030 0.841559710 0.348496770 0.229695660 0.832686130 0.353929770 0.536200330 0.626832200 0.679764250 0.385354210 0.870521790 0.605568120 0.305283710 0.813403640 0.658933980 0.653839820 0.598630590 0.870474400 0.147809220 0.584697250 0.925820420 0.463434500 0.851657300 0.851248390 0.226644050 0.834724110 0.856053360 0.545530900 0.963471200 0.389154990 0.650801760 0.540693590 0.222884280 0.652938530 0.608413900 0.495497830 0.720777990 0.066130040 0.018159820 0.103561910 0.076044610 0.031678540 0.438698210 0.296016230 0.243699780 0.268624250 0.304118910 0.188402750 0.552639730 0.148959930 0.271619060 0.107811100 0.150729670 0.279512670 0.415199250 0.412716250 0.492519190 0.268101670 0.352653990 0.441887250 0.594801110 0.459728000 0.311865900 0.184301580 0.442987220 0.377876510 0.480870870 0.217261260 0.438449830 0.194616580 0.192499180 0.406244970 0.514230170 0.261885800 0.073200270 0.356510000 0.150184730 0.073923100 0.637081270 0.008559350 0.147641230 0.336342060 0.896573800 0.231981830 0.658256110 0.045334420 0.523278400 0.109925120 0.065445830 0.530034350 0.431482710 0.302869110 0.745098970 0.268447790 0.371324280 0.688271980 0.559813000 0.160348100 0.765560370 0.106869640 0.138591090 0.781232660 0.412340780 0.416300640 0.995190500 0.268515350 0.373193080 0.945101340 0.591597560 0.471145720 0.812345780 0.185809180 0.434386930 0.873184210 0.483853580 0.228066920 0.937925540 0.192387240 0.180819450 0.868350450 0.519919760 0.271629630 0.580313010 0.358637480 0.023275980 0.645250800 0.327201400 0.926937270 0.542941050 0.678320330 0.552519190 0.990758500 0.104730600 0.570096510 0.083205720 0.441717140 0.811984560 0.197861670 0.256706140 0.780720190 0.201293780 0.556395950 0.645046160 0.239771430 0.108493720 0.653363360 0.327638500 0.410428400 0.873631380 0.447835650 0.283775420 0.916431300 0.430052410 0.586153840 0.969670490 0.332269280 0.186112200 0.941009910 0.329442710 0.487342570 0.710819450 0.408258950 0.194766300 0.700820170 0.437438610 0.514650650 0.753356380 0.100451130 0.360046030 0.665682490 0.104979420 0.653065450 0.502812360 0.188906410 0.338139770 0.392305610 0.150498700 0.663135190 0.548751600 0.491951550 0.105937890 0.582420420 0.581976160 0.438287040 0.820709270 0.698640310 0.251647190 0.823337070 0.719201200 0.587425800 0.649162050 0.738819110 0.107729870 0.642995080 0.833674090 0.411149580 0.884119760 0.947563390 0.281791850 0.880815760 0.978916230 0.594603750 0.979658240 0.837571410 0.183084820 0.931205900 0.831550840 0.486226350 0.721326350 0.912488240 0.191851980 0.687857020 0.908190190 0.519510830 0.770772090 0.624976230 0.359995680 0.667047340 0.581093540 0.664700920 0.514737690 0.684396840 0.334435130 0.401479910 0.616012120 0.672819290 0.555207880 0.344696230 0.699127290 0.541539220 0.277398590 0.586163540 0.834837680 0.784644900 0.699775530 0.120512990 0.367709740 0.672244510 0.157118410 0.649061890 0.622726710 0.738166800 0.451939720 0.763630010 0.503927520 0.577625110 0.765445130 0.097708310 0.115016470 0.107670390 0.194281350 0.300771950 0.072949800 0.090496510 0.615055630 0.109965350 0.204595300 0.791082100 0.071268450 0.586913040 0.086887250 0.108447700 0.683656500 0.267020260 0.071990670 0.587183350 0.586589550 0.108719710 0.689145210 0.764754320 0.071313980 0.611930320 0.231354250 0.562920370 0.080753950 0.016616930 0.618649080 0.770935480 0.860868280 0.696396650 0.146813720 0.270688920 0.673492250 0.108766180 0.617586520 0.656795510 0.811667550 0.518596750 0.767272680 0.537761580 0.571916320 0.804223650 0.369930560 0.665400550 0.705552060 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) 0.12270821 0.13100301 0.38622428 0.36837736 0.12490156 0.30736002 0.30308915 0.08971496 0.60941148 0.09508742 0.39844648 0.14988477 0.08808326 0.38290058 0.46277567 0.34612668 0.37178848 0.22883796 0.34115631 0.34958355 0.53698371 0.12351352 0.63212747 0.38218241 0.37427020 0.62519746 0.30687053 0.31515738 0.59710152 0.61368656 0.10817408 0.89696116 0.14679178 0.08294537 0.87693269 0.46377241 0.35427811 0.87269221 0.22870330 0.33971024 0.84227188 0.53858285 0.61945350 0.17413842 0.38693821 0.86412434 0.09985134 0.30840965 0.81036409 0.12389320 0.61754428 0.59132400 0.36994879 0.14874683 0.59467706 0.42562821 0.46119403 0.84155971 0.34849677 0.22969566 0.83268613 0.35392977 0.53620033 0.62683220 0.67976425 0.38535421 0.87052179 0.60556812 0.30528371 0.81340364 0.65893398 0.65383982 0.59863059 0.87047440 0.14780922 0.58469725 0.92582042 0.46343450 0.85165730 0.85124839 0.22664405 0.83472411 0.85605336 0.54553090 0.96347120 0.38915499 0.65080176 0.54069359 0.22288428 0.65293853 0.60841390 0.49549783 0.72077799 0.06613004 0.01815982 0.10356191 0.07604461 0.03167854 0.43869821 0.29601623 0.24369978 0.26862425 0.30411891 0.18840275 0.55263973 0.14895993 0.27161906 0.10781110 0.15072967 0.27951267 0.41519925 0.41271625 0.49251919 0.26810167 0.35265399 0.44188725 0.59480111 0.45972800 0.31186590 0.18430158 0.44298722 0.37787651 0.48087087 0.21726126 0.43844983 0.19461658 0.19249918 0.40624497 0.51423017 0.26188580 0.07320027 0.35651000 0.15018473 0.07392310 0.63708127 0.00855935 0.14764123 0.33634206 0.89657380 0.23198183 0.65825611 0.04533442 0.52327840 0.10992512 0.06544583 0.53003435 0.43148271 0.30286911 0.74509897 0.26844779 0.37132428 0.68827198 0.55981300 0.16034810 0.76556037 0.10686964 0.13859109 0.78123266 0.41234078 0.41630064 0.99519050 0.26851535 0.37319308 0.94510134 0.59159756 0.47114572 0.81234578 0.18580918 0.43438693 0.87318421 0.48385358 0.22806692 0.93792554 0.19238724 0.18081945 0.86835045 0.51991976 0.27162963 0.58031301 0.35863748 0.02327598 0.64525080 0.32720140 0.92693727 0.54294105 0.67832033 0.55251919 0.99075850 0.10473060 0.57009651 0.08320572 0.44171714 0.81198456 0.19786167 0.25670614 0.78072019 0.20129378 0.55639595 0.64504616 0.23977143 0.10849372 0.65336336 0.32763850 0.41042840 0.87363138 0.44783565 0.28377542 0.91643130 0.43005241 0.58615384 0.96967049 0.33226928 0.18611220 0.94100991 0.32944271 0.48734257 0.71081945 0.40825895 0.19476630 0.70082017 0.43743861 0.51465065 0.75335638 0.10045113 0.36004603 0.66568249 0.10497942 0.65306545 0.50281236 0.18890641 0.33813977 0.39230561 0.15049870 0.66313519 0.54875160 0.49195155 0.10593789 0.58242042 0.58197616 0.43828704 0.82070927 0.69864031 0.25164719 0.82333707 0.71920120 0.58742580 0.64916205 0.73881911 0.10772987 0.64299508 0.83367409 0.41114958 0.88411976 0.94756339 0.28179185 0.88081576 0.97891623 0.59460375 0.97965824 0.83757141 0.18308482 0.93120590 0.83155084 0.48622635 0.72132635 0.91248824 0.19185198 0.68785702 0.90819019 0.51951083 0.77077209 0.62497623 0.35999568 0.66704734 0.58109354 0.66470092 0.51473769 0.68439684 0.33443513 0.40147991 0.61601212 0.67281929 0.55520788 0.34469623 0.69912729 0.54153922 0.27739859 0.58616354 0.83483768 0.78464490 0.69977553 0.12051299 0.36770974 0.67224451 0.15711841 0.64906189 0.62272671 0.73816680 0.45193972 0.76363001 0.50392752 0.57762511 0.76544513 0.09770831 0.11501647 0.10767039 0.19428135 0.30077195 0.07294980 0.09049651 0.61505563 0.10996535 0.20459530 0.79108210 0.07126845 0.58691304 0.08688725 0.10844770 0.68365650 0.26702026 0.07199067 0.58718335 0.58658955 0.10871971 0.68914521 0.76475432 0.07131398 0.61193032 0.23135425 0.56292037 0.08075395 0.01661693 0.61864908 0.77093548 0.86086828 0.69639665 0.14681372 0.27068892 0.67349225 0.10876618 0.61758652 0.65679551 0.81166755 0.51859675 0.76727268 0.53776158 0.57191632 0.80422365 0.36993056 0.66540055 0.70555206 position of ions in cartesian coordinates (Angst): 1.19570806 1.27653525 9.04833884 3.58958688 1.21708077 7.20073219 2.95339767 0.87421128 14.27709714 0.92656225 3.88259000 3.51145243 0.85831147 3.73110578 10.84176031 3.37276913 3.62282592 5.36114250 3.32433625 3.40645398 12.58028252 1.20355526 6.15965235 8.95364720 3.64700860 6.09212411 7.18926458 3.07099436 5.81834828 14.37725235 1.05408285 8.74027657 3.43899085 0.80824623 8.54511275 10.86511161 3.45219927 8.50379216 5.35798773 3.31024529 8.20736673 12.61774666 6.03615313 1.69686049 9.06506456 8.42030409 0.97298341 7.22532259 7.89644701 1.20725499 14.46762978 5.76205028 3.60489939 3.48479313 5.79472357 4.14745748 10.80470615 8.20042711 3.39586405 5.38123642 8.11396011 3.44880494 12.56192975 6.10805354 6.62384038 9.02795512 8.48264289 5.90084954 7.15208907 7.92606536 6.42086356 15.31795007 5.83324803 8.48218111 3.46282711 5.69747711 9.02149044 10.85719517 8.29882126 8.29483671 5.30974428 8.13381884 8.34165788 12.78052336 9.38837168 3.79205075 15.24677538 5.26869136 2.17185575 15.29683494 5.92857973 4.82828941 16.88615610 0.64439227 0.17695510 2.42621529 0.74100301 0.30868583 10.27768128 2.88447687 2.37468864 6.29324297 2.96343198 1.83585668 12.94706675 1.45151323 2.64674304 2.52576395 1.46875814 2.72366090 9.72715517 4.02163921 4.79926459 6.28100013 3.43637333 4.30589077 13.93481007 4.47973674 3.03892113 4.31775844 4.31660923 3.68214963 11.26568886 2.11706324 4.27239545 4.55941496 1.87577361 3.95858099 12.04721987 2.55189904 0.71328685 8.35220220 1.46344807 0.72033034 14.92533613 0.08340505 1.43866339 7.87971415 8.73650201 2.26050519 15.42141350 0.44175310 5.09899218 2.57529054 0.63772511 5.16482432 10.10863886 2.95125353 7.26048280 6.28910892 3.61830261 6.70674242 13.11511982 1.56248320 7.45986522 2.50370773 1.35047593 7.61258103 9.66018784 4.05656665 9.69745469 6.29069169 3.63651279 9.20936989 13.85975832 4.59099466 7.91575723 4.35307801 4.23280525 8.50858636 11.33556684 2.22235705 9.13944660 4.50718669 1.76196258 8.46148466 12.18051376 2.64684604 5.65475567 8.40204412 0.22680860 6.28753028 7.66556969 9.03237338 5.29059133 15.89147163 5.38392379 9.65426787 2.45359498 5.55520282 0.81078316 10.34840781 7.91223739 1.92802743 6.01402930 7.60758736 1.96147101 13.03506627 6.28553620 2.33640954 2.54175615 6.36658166 3.19261439 9.61538522 8.51294373 4.36385388 6.64819973 8.92999985 4.19056830 13.73222459 9.44877955 3.23773819 4.36017707 9.16950169 3.21019519 11.41730578 6.92645218 3.97820585 4.56292255 6.82901600 4.26254180 12.05707074 7.34094564 0.97882796 8.43504318 6.48662320 1.02295306 15.29980838 4.89956454 1.84076451 7.92183033 3.82275140 1.46650749 15.53571903 5.34721119 4.79373333 2.48187899 5.67529095 5.67096194 10.26804852 7.99725375 6.80777475 5.89550984 8.02285988 7.00812664 13.76202367 6.32564275 7.19928983 2.52386092 6.26554982 8.12358711 9.63228079 8.61514586 9.23336089 6.60172929 8.58295063 9.53887300 13.93018638 9.54610338 8.16156384 4.28925258 9.07396828 8.10289748 11.39115534 7.02883478 8.89157741 4.49464679 6.70269892 8.84969583 12.17093348 7.51064989 6.08996838 8.43386359 6.49992274 5.66236140 15.57240045 5.01576877 6.66898182 7.83503921 3.91214872 6.00261922 15.76259502 5.41012325 3.35883037 16.37893043 5.27693145 2.70306063 13.73245184 8.13492550 7.64583099 16.39411719 1.17431714 3.58308137 15.74912926 1.53101206 6.32466676 14.58904209 7.19293351 4.40384525 17.89007951 4.91043101 5.62856391 17.93260356 0.95210104 1.12075729 2.52246744 1.89313964 2.93081813 1.70904457 0.88182695 5.99329888 2.57623303 1.99364207 7.70855713 1.66965444 5.71906847 0.84665717 2.54067801 6.66176771 2.60193086 1.68657438 5.72170246 5.71591628 2.54705058 6.71525145 7.45201082 1.67072110 5.96284486 2.25438985 13.18791829 0.78689233 0.16192068 14.49351268 7.51224202 8.38857600 16.31495787 1.43059987 2.63767946 15.77836092 1.05985246 6.01796068 15.38719503 7.90914834 5.05337268 17.97541882 5.24012092 5.57293564 18.84109432 3.60472175 6.48387589 16.52944789 -------------------------------------------------------------------------------------------------------- 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 426140. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12074. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1347 Maximum index for augmentation-charges 1355 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4236964E+04 (-0.2386373E+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 = 46087.91024157 -Hartree energ DENC = -76193.24508751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.98868962 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00790373 eigenvalues EBANDS = -1930.74223011 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.96362625 eV energy without entropy = 4236.97152998 energy(sigma->0) = 4236.96626082 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3369 total energy-change (2. order) :-0.4665332E+04 (-0.4566205E+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 = 46087.91024157 -Hartree energ DENC = -76193.24508751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.98868962 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01114693 eigenvalues EBANDS = -6596.09341933 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.36851231 eV energy without entropy = -428.37965924 energy(sigma->0) = -428.37222795 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5145761E+03 (-0.5123919E+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 = 46087.91024157 -Hartree energ DENC = -76193.24508751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.98868962 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.16254367 eigenvalues EBANDS = -7110.82089625 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.94459249 eV energy without entropy = -943.10713616 energy(sigma->0) = -942.99877372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1224980E+02 (-0.1220440E+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 = 46087.91024157 -Hartree energ DENC = -76193.24508751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.98868962 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.16893242 eigenvalues EBANDS = -7123.07708028 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.19438777 eV energy without entropy = -955.36332019 energy(sigma->0) = -955.25069858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4021989E+00 (-0.4016511E+00) number of electron 560.0000477 magnetization augmentation part 51.8930295 magnetization Broyden mixing: rms(total) = 0.81264E+01 rms(broyden)= 0.81208E+01 rms(prec ) = 0.84392E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.91024157 -Hartree energ DENC = -76193.24508751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.98868962 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.16807641 eigenvalues EBANDS = -7123.47842315 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.59658665 eV energy without entropy = -955.76466307 energy(sigma->0) = -955.65261212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) : 0.1079784E+03 (-0.4713701E+02) number of electron 560.0000400 magnetization augmentation part 42.2542331 magnetization Broyden mixing: rms(total) = 0.37651E+01 rms(broyden)= 0.37628E+01 rms(prec ) = 0.37990E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1324 1.1324 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.91024157 -Hartree energ DENC = -77521.66676993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.85172695 PAW double counting = 45894.02245383 -45497.39884342 entropy T*S EENTRO = 0.07301047 eigenvalues EBANDS = -5747.12720187 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.61821142 eV energy without entropy = -847.69122189 energy(sigma->0) = -847.64254824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3516 total energy-change (2. order) : 0.6569935E+00 (-0.1484074E+01) number of electron 560.0000399 magnetization augmentation part 41.5705324 magnetization Broyden mixing: rms(total) = 0.14841E+01 rms(broyden)= 0.14838E+01 rms(prec ) = 0.15140E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2879 1.2627 1.3131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.91024157 -Hartree energ DENC = -77739.23255754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.00294864 PAW double counting = 65471.90199054 -65074.96218327 entropy T*S EENTRO = 0.10923499 eigenvalues EBANDS = -5540.40806379 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.96121788 eV energy without entropy = -847.07045286 energy(sigma->0) = -846.99762954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.2809738E+00 (-0.2318677E+00) number of electron 560.0000403 magnetization augmentation part 41.7864719 magnetization Broyden mixing: rms(total) = 0.60601E+00 rms(broyden)= 0.60592E+00 rms(prec ) = 0.62524E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4695 1.0707 1.0707 2.2671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.91024157 -Hartree energ DENC = -77851.60023826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.09709015 PAW double counting = 75961.84383398 -75564.92899301 entropy T*S EENTRO = 0.01634331 eigenvalues EBANDS = -5431.73569284 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.68024411 eV energy without entropy = -846.69658742 energy(sigma->0) = -846.68569188 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3273 total energy-change (2. order) : 0.1241948E+00 (-0.7658000E-01) number of electron 560.0000399 magnetization augmentation part 41.7129162 magnetization Broyden mixing: rms(total) = 0.16601E+00 rms(broyden)= 0.16561E+00 rms(prec ) = 0.18346E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3807 2.4676 1.1260 1.1260 0.8030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.91024157 -Hartree energ DENC = -77964.26686360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.01520924 PAW double counting = 82526.55932467 -82130.18036182 entropy T*S EENTRO = 0.07956297 eigenvalues EBANDS = -5323.39033330 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.55604928 eV energy without entropy = -846.63561225 energy(sigma->0) = -846.58257027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3624 total energy-change (2. order) :-0.1668565E-02 (-0.1953140E-01) number of electron 560.0000404 magnetization augmentation part 41.6821682 magnetization Broyden mixing: rms(total) = 0.17711E+00 rms(broyden)= 0.17624E+00 rms(prec ) = 0.20197E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2254 2.4964 1.2776 1.0698 0.8846 0.3985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.91024157 -Hartree energ DENC = -77992.24933927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.15298705 PAW double counting = 83177.41915145 -82781.07460591 entropy T*S EENTRO = 0.09276910 eigenvalues EBANDS = -5296.52609282 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.55771784 eV energy without entropy = -846.65048695 energy(sigma->0) = -846.58864088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3633 total energy-change (2. order) : 0.4276726E-01 (-0.5939434E-02) number of electron 560.0000402 magnetization augmentation part 41.6743461 magnetization Broyden mixing: rms(total) = 0.13416E+00 rms(broyden)= 0.13337E+00 rms(prec ) = 0.14658E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0877 2.5224 1.2751 1.0784 0.6430 0.6430 0.3642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.91024157 -Hartree energ DENC = -78006.89874592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.37066334 PAW double counting = 83084.13234406 -82687.75488839 entropy T*S EENTRO = 0.12952083 eigenvalues EBANDS = -5282.12125707 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51495059 eV energy without entropy = -846.64447142 energy(sigma->0) = -846.55812420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3579 total energy-change (2. order) : 0.1473386E-01 (-0.1082199E-01) number of electron 560.0000400 magnetization augmentation part 41.6766827 magnetization Broyden mixing: rms(total) = 0.71254E-01 rms(broyden)= 0.70774E-01 rms(prec ) = 0.83513E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1168 2.5599 1.5338 1.0474 0.9629 0.9629 0.3755 0.3755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.91024157 -Hartree energ DENC = -78012.48485902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.44092788 PAW double counting = 83045.57828043 -82649.18105433 entropy T*S EENTRO = 0.13466778 eigenvalues EBANDS = -5276.61559204 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50021673 eV energy without entropy = -846.63488451 energy(sigma->0) = -846.54510599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.5604653E-02 (-0.3787855E-02) number of electron 560.0000401 magnetization augmentation part 41.6788501 magnetization Broyden mixing: rms(total) = 0.71948E-01 rms(broyden)= 0.71584E-01 rms(prec ) = 0.90052E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0321 2.5695 1.4104 1.0742 1.0162 1.0162 0.4468 0.3618 0.3618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.91024157 -Hartree energ DENC = -78027.29718995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60325304 PAW double counting = 82759.73175393 -82363.26705060 entropy T*S EENTRO = 0.13866097 eigenvalues EBANDS = -5262.03145203 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49461208 eV energy without entropy = -846.63327305 energy(sigma->0) = -846.54083240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3579 total energy-change (2. order) : 0.2735459E-02 (-0.6774326E-02) number of electron 560.0000401 magnetization augmentation part 41.6783430 magnetization Broyden mixing: rms(total) = 0.56651E-01 rms(broyden)= 0.56048E-01 rms(prec ) = 0.74181E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0899 2.5349 2.3334 1.0125 1.0125 0.9437 0.9437 0.3884 0.3884 0.2520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.91024157 -Hartree energ DENC = -78032.01429798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.63349921 PAW double counting = 82769.14571366 -82372.67769288 entropy T*S EENTRO = 0.13934443 eigenvalues EBANDS = -5257.34585561 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49187662 eV energy without entropy = -846.63122105 energy(sigma->0) = -846.53832476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) : 0.5056700E-02 (-0.5357523E-02) number of electron 560.0000400 magnetization augmentation part 41.6792022 magnetization Broyden mixing: rms(total) = 0.45915E-01 rms(broyden)= 0.45410E-01 rms(prec ) = 0.57966E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0546 2.5549 2.3674 0.8855 0.8855 1.0285 1.0285 0.8452 0.3644 0.3644 0.2215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.91024157 -Hartree energ DENC = -78051.27914505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76371442 PAW double counting = 82452.31244443 -82055.77716320 entropy T*S EENTRO = 0.14799868 eigenvalues EBANDS = -5238.28208176 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48681992 eV energy without entropy = -846.63481860 energy(sigma->0) = -846.53615281 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) : 0.1931846E-02 (-0.1112218E-02) number of electron 560.0000400 magnetization augmentation part 41.6751725 magnetization Broyden mixing: rms(total) = 0.33511E-01 rms(broyden)= 0.33477E-01 rms(prec ) = 0.43517E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0557 2.5892 2.4116 1.0843 1.0843 1.0554 1.0554 0.6805 0.6805 0.3698 0.3698 0.2314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.91024157 -Hartree energ DENC = -78057.01515227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80504805 PAW double counting = 82428.31069957 -82031.76489218 entropy T*S EENTRO = 0.14663060 eigenvalues EBANDS = -5232.59463440 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48488807 eV energy without entropy = -846.63151867 energy(sigma->0) = -846.53376494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3030 total energy-change (2. order) :-0.1944832E-03 (-0.6181869E-03) number of electron 560.0000401 magnetization augmentation part 41.6769268 magnetization Broyden mixing: rms(total) = 0.26696E-01 rms(broyden)= 0.26651E-01 rms(prec ) = 0.33399E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0415 2.6369 2.2550 1.2908 1.2908 1.0227 1.0227 0.7064 0.7064 0.6024 0.3670 0.3670 0.2293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.91024157 -Hartree energ DENC = -78064.64050308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82704710 PAW double counting = 82420.64707026 -82024.08483117 entropy T*S EENTRO = 0.14650876 eigenvalues EBANDS = -5225.00778699 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48508256 eV energy without entropy = -846.63159132 energy(sigma->0) = -846.53391881 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3678 total energy-change (2. order) :-0.1066281E-02 (-0.3222484E-03) number of electron 560.0000401 magnetization augmentation part 41.6769626 magnetization Broyden mixing: rms(total) = 0.18434E-01 rms(broyden)= 0.18250E-01 rms(prec ) = 0.23865E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0728 2.8694 2.5865 1.2118 1.2118 1.1187 1.1187 0.8408 0.8408 0.5900 0.5900 0.3695 0.3695 0.2294 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.91024157 -Hartree energ DENC = -78071.27163480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84940589 PAW double counting = 82443.42807405 -82046.86119774 entropy T*S EENTRO = 0.14621033 eigenvalues EBANDS = -5218.40441911 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48614884 eV energy without entropy = -846.63235916 energy(sigma->0) = -846.53488561 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1631841E-02 (-0.2578867E-03) number of electron 560.0000401 magnetization augmentation part 41.6770138 magnetization Broyden mixing: rms(total) = 0.99095E-02 rms(broyden)= 0.98565E-02 rms(prec ) = 0.13652E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0906 3.1506 2.5802 1.3423 1.3423 1.1532 1.1532 0.8335 0.8335 0.7413 0.7413 0.3692 0.3692 0.4292 0.2293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.91024157 -Hartree energ DENC = -78079.12353248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88290196 PAW double counting = 82397.58472216 -82001.00719191 entropy T*S EENTRO = 0.14879703 eigenvalues EBANDS = -5210.60089000 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48778068 eV energy without entropy = -846.63657771 energy(sigma->0) = -846.53737969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.2751561E-02 (-0.1649921E-03) number of electron 560.0000400 magnetization augmentation part 41.6765379 magnetization Broyden mixing: rms(total) = 0.77234E-02 rms(broyden)= 0.76858E-02 rms(prec ) = 0.10025E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1181 3.6180 2.5990 1.8989 1.1315 1.1137 1.1137 0.8983 0.8983 0.8001 0.8001 0.3693 0.3693 0.4661 0.4661 0.2293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.91024157 -Hartree energ DENC = -78085.36378445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89903414 PAW double counting = 82410.58623109 -82014.00685123 entropy T*S EENTRO = 0.14949034 eigenvalues EBANDS = -5204.38206468 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49053224 eV energy without entropy = -846.64002258 energy(sigma->0) = -846.54036235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.2760340E-02 (-0.7238585E-04) number of electron 560.0000400 magnetization augmentation part 41.6768239 magnetization Broyden mixing: rms(total) = 0.73299E-02 rms(broyden)= 0.72970E-02 rms(prec ) = 0.90575E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1822 4.2911 2.6295 2.2236 1.2025 1.2025 1.0095 1.0095 0.9513 0.9513 0.7753 0.7753 0.3692 0.3692 0.4634 0.4634 0.2293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.91024157 -Hartree energ DENC = -78090.43512243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90734594 PAW double counting = 82438.73789856 -82042.16032640 entropy T*S EENTRO = 0.14964815 eigenvalues EBANDS = -5199.32014896 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49329258 eV energy without entropy = -846.64294073 energy(sigma->0) = -846.54317530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.2012322E-02 (-0.3844844E-04) number of electron 560.0000400 magnetization augmentation part 41.6760273 magnetization Broyden mixing: rms(total) = 0.44721E-02 rms(broyden)= 0.44638E-02 rms(prec ) = 0.54876E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2312 5.1233 2.6597 2.2286 1.3538 1.3538 0.9911 0.9911 1.0195 1.0195 0.7717 0.7717 0.7302 0.3692 0.3692 0.4746 0.4746 0.2293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.91024157 -Hartree energ DENC = -78093.86494240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91745532 PAW double counting = 82453.45475326 -82056.88119549 entropy T*S EENTRO = 0.14979759 eigenvalues EBANDS = -5195.89858574 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49530490 eV energy without entropy = -846.64510249 energy(sigma->0) = -846.54523743 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.1173706E-02 (-0.1381630E-04) number of electron 560.0000400 magnetization augmentation part 41.6757327 magnetization Broyden mixing: rms(total) = 0.19810E-02 rms(broyden)= 0.19462E-02 rms(prec ) = 0.25583E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2762 5.7088 2.7306 2.4492 1.4023 1.4023 1.0933 1.0933 0.9540 0.9540 0.8752 0.8752 0.7642 0.7642 0.3692 0.3692 0.4685 0.4685 0.2293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.91024157 -Hartree energ DENC = -78095.62426951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92042523 PAW double counting = 82454.95362197 -82058.38215374 entropy T*S EENTRO = 0.15000344 eigenvalues EBANDS = -5194.14151855 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49647861 eV energy without entropy = -846.64648204 energy(sigma->0) = -846.54647975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2580 total energy-change (2. order) :-0.6136904E-03 (-0.3802838E-05) number of electron 560.0000400 magnetization augmentation part 41.6757266 magnetization Broyden mixing: rms(total) = 0.14374E-02 rms(broyden)= 0.14346E-02 rms(prec ) = 0.17931E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3256 6.2688 2.8839 2.5552 1.5668 1.5668 1.0328 1.0328 1.1406 1.1406 0.7575 0.7575 0.8515 0.8602 0.8602 0.3692 0.3692 0.4713 0.4713 0.2293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.91024157 -Hartree energ DENC = -78096.35810700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91971366 PAW double counting = 82459.94048453 -82063.37051478 entropy T*S EENTRO = 0.14985844 eigenvalues EBANDS = -5193.40593970 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49709230 eV energy without entropy = -846.64695073 energy(sigma->0) = -846.54704511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2409 total energy-change (2. order) :-0.3912761E-03 (-0.3119415E-05) number of electron 560.0000400 magnetization augmentation part 41.6758467 magnetization Broyden mixing: rms(total) = 0.11283E-02 rms(broyden)= 0.11267E-02 rms(prec ) = 0.13487E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3613 6.8349 2.8691 2.5704 1.6961 1.6961 1.3901 1.0462 1.0462 0.9722 0.9722 0.9972 0.7595 0.7595 0.8895 0.8181 0.3692 0.3692 0.2293 0.4706 0.4706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.91024157 -Hartree energ DENC = -78096.79762346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91891910 PAW double counting = 82460.54970194 -82063.98014512 entropy T*S EENTRO = 0.14978208 eigenvalues EBANDS = -5192.96553067 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49748357 eV energy without entropy = -846.64726565 energy(sigma->0) = -846.54741093 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1579335E-03 (-0.1411589E-05) number of electron 560.0000400 magnetization augmentation part 41.6758577 magnetization Broyden mixing: rms(total) = 0.53027E-03 rms(broyden)= 0.52589E-03 rms(prec ) = 0.64633E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3920 7.2255 3.1871 2.4864 2.3965 1.4957 1.4957 1.0643 1.0643 1.0471 1.0471 0.7610 0.7610 0.8877 0.8877 0.8266 0.6902 0.2293 0.3692 0.3692 0.4704 0.4704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.91024157 -Hartree energ DENC = -78096.93819343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91869258 PAW double counting = 82458.70527268 -82062.13542312 entropy T*S EENTRO = 0.14974541 eigenvalues EBANDS = -5192.82514819 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49764151 eV energy without entropy = -846.64738691 energy(sigma->0) = -846.54755664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.9038869E-04 (-0.6830358E-06) number of electron 560.0000400 magnetization augmentation part 41.6758587 magnetization Broyden mixing: rms(total) = 0.53879E-03 rms(broyden)= 0.53676E-03 rms(prec ) = 0.61503E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4222 7.5956 3.5132 2.6089 2.2696 1.6934 1.2747 1.2747 1.0109 1.0109 1.1038 1.0460 1.0460 0.7566 0.7566 0.8442 0.8442 0.7294 0.2293 0.3692 0.3692 0.4706 0.4706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.91024157 -Hartree energ DENC = -78097.00447041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91852963 PAW double counting = 82457.66156112 -82061.09164021 entropy T*S EENTRO = 0.14969283 eigenvalues EBANDS = -5192.75881741 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49773190 eV energy without entropy = -846.64742472 energy(sigma->0) = -846.54762950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.3847763E-04 (-0.2816072E-06) number of electron 560.0000400 magnetization augmentation part 41.6758592 magnetization Broyden mixing: rms(total) = 0.26462E-03 rms(broyden)= 0.26371E-03 rms(prec ) = 0.31039E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4468 7.7488 3.7057 2.5620 2.3104 2.3104 1.3729 1.3729 1.0383 1.0383 1.1022 1.1022 0.7569 0.7569 0.9171 0.9171 0.8216 0.8216 0.7113 0.3692 0.3692 0.2293 0.4706 0.4706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.91024157 -Hartree energ DENC = -78097.04638718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91873054 PAW double counting = 82457.78480768 -82061.21483724 entropy T*S EENTRO = 0.14966101 eigenvalues EBANDS = -5192.71715774 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49777037 eV energy without entropy = -846.64743138 energy(sigma->0) = -846.54765738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.1584650E-04 (-0.2004987E-06) number of electron 560.0000400 magnetization augmentation part 41.6758551 magnetization Broyden mixing: rms(total) = 0.18748E-03 rms(broyden)= 0.18677E-03 rms(prec ) = 0.22037E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4484 7.8065 3.7390 2.5570 2.4441 2.4441 1.3944 1.3944 1.0355 1.0355 1.0083 1.0083 1.0859 1.0859 0.7578 0.7578 0.8609 0.8609 0.7880 0.7880 0.3692 0.3692 0.2293 0.4706 0.4706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.91024157 -Hartree energ DENC = -78097.03975182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91877360 PAW double counting = 82457.79150481 -82061.22145933 entropy T*S EENTRO = 0.14963054 eigenvalues EBANDS = -5192.72389658 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49778622 eV energy without entropy = -846.64741676 energy(sigma->0) = -846.54766307 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.5068410E-05 (-0.7411723E-07) number of electron 560.0000400 magnetization augmentation part 41.6758551 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.91024157 -Hartree energ DENC = -78097.03454535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91881019 PAW double counting = 82457.40833257 -82060.83816542 entropy T*S EENTRO = 0.14961755 eigenvalues EBANDS = -5192.72925338 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49779129 eV energy without entropy = -846.64740883 energy(sigma->0) = -846.54766380 -------------------------------------------------------------------------------------------------------- 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 -90.0979 2 -90.1149 3 -90.1378 4 -89.9216 5 -89.9522 6 -90.1080 7 -90.2551 8 -90.0465 9 -90.0662 10 -89.6556 11 -89.9213 12 -90.2204 13 -90.1055 14 -90.0310 15 -90.2239 16 -90.0762 17 -90.9665 18 -89.9251 19 -90.1836 20 -90.0768 21 -90.2478 22 -90.0128 23 -89.9999 24 -90.5119 25 -89.9263 26 -90.3441 27 -90.0883 28 -91.0880 29 -90.6120 30 -90.4424 31 -90.2386 32 -75.4756 33 -76.0888 34 -75.9892 35 -76.0294 36 -76.4688 37 -75.9499 38 -75.9820 39 -75.6312 40 -75.9891 41 -76.1109 42 -76.0100 43 -75.7286 44 -75.9774 45 -76.2345 46 -75.9534 47 -76.4958 48 -75.4580 49 -75.9320 50 -75.9420 51 -75.8389 52 -76.4558 53 -76.0669 54 -76.0005 55 -76.1282 56 -75.9961 57 -76.1041 58 -76.0059 59 -76.1693 60 -75.9401 61 -75.9127 62 -76.3335 63 -75.4645 64 -76.2700 65 -75.9513 66 -76.7096 67 -76.5009 68 -76.2025 69 -75.9508 70 -76.3706 71 -76.0092 72 -76.1899 73 -76.0024 74 -76.3283 75 -76.0182 76 -76.5191 77 -76.0675 78 -76.1958 79 -75.4620 80 -75.8738 81 -75.9316 82 -76.3735 83 -76.5064 84 -75.9926 85 -75.9820 86 -76.7015 87 -76.0190 88 -76.3200 89 -76.0150 90 -76.2412 91 -75.9493 92 -75.9672 93 -75.9619 94 -75.8329 95 -76.2548 96 -76.2659 97 -76.1425 98 -76.1502 99 -75.7221 100 -75.7218 101 -76.0587 102 -38.9549 103 -40.6988 104 -38.9682 105 -40.6785 106 -38.9370 107 -40.7246 108 -38.9550 109 -40.7321 110 -40.2351 111 -40.2179 112 -40.4191 113 -40.0277 114 -39.8397 115 -40.0523 116 -40.3480 117 -40.1972 E-fermi : -2.3066 XC(G=0): -6.1309 alpha+bet : -5.8974 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.1981 2.00000 2 -21.6849 2.00000 3 -21.6309 2.00000 4 -21.5262 2.00000 5 -21.4887 2.00000 6 -21.3781 2.00000 7 -21.3709 2.00000 8 -21.3472 2.00000 9 -21.3150 2.00000 10 -21.2782 2.00000 11 -21.2701 2.00000 12 -21.2532 2.00000 13 -21.1833 2.00000 14 -21.1087 2.00000 15 -21.0284 2.00000 16 -20.9640 2.00000 17 -20.9260 2.00000 18 -20.9084 2.00000 19 -20.8362 2.00000 20 -20.8160 2.00000 21 -20.7731 2.00000 22 -20.7664 2.00000 23 -20.7494 2.00000 24 -20.6896 2.00000 25 -20.5941 2.00000 26 -20.5203 2.00000 27 -20.4436 2.00000 28 -20.4096 2.00000 29 -20.3417 2.00000 30 -20.3264 2.00000 31 -20.3096 2.00000 32 -20.2784 2.00000 33 -20.2531 2.00000 34 -20.1950 2.00000 35 -20.1851 2.00000 36 -20.1176 2.00000 37 -20.0979 2.00000 38 -20.0704 2.00000 39 -20.0548 2.00000 40 -20.0278 2.00000 41 -19.9961 2.00000 42 -19.9465 2.00000 43 -19.9369 2.00000 44 -19.9010 2.00000 45 -19.8798 2.00000 46 -19.8367 2.00000 47 -19.8228 2.00000 48 -19.7993 2.00000 49 -19.7709 2.00000 50 -19.7455 2.00000 51 -19.7332 2.00000 52 -19.7231 2.00000 53 -19.7064 2.00000 54 -19.6880 2.00000 55 -19.6695 2.00000 56 -19.6657 2.00000 57 -19.6635 2.00000 58 -19.6539 2.00000 59 -19.6383 2.00000 60 -19.6376 2.00000 61 -19.6313 2.00000 62 -19.6204 2.00000 63 -19.6169 2.00000 64 -19.5988 2.00000 65 -19.5841 2.00000 66 -19.5692 2.00000 67 -19.5577 2.00000 68 -19.5501 2.00000 69 -19.5463 2.00000 70 -19.4076 2.00000 71 -11.5322 2.00000 72 -11.1034 2.00000 73 -11.0105 2.00000 74 -10.7661 2.00000 75 -10.7650 2.00000 76 -10.7185 2.00000 77 -10.7009 2.00000 78 -10.6655 2.00000 79 -10.6250 2.00000 80 -10.5107 2.00000 81 -10.3307 2.00000 82 -9.9670 2.00000 83 -9.9516 2.00000 84 -9.8953 2.00000 85 -9.7757 2.00000 86 -9.7651 2.00000 87 -9.7451 2.00000 88 -9.7026 2.00000 89 -9.6826 2.00000 90 -9.5848 2.00000 91 -9.5595 2.00000 92 -9.2681 2.00000 93 -9.0124 2.00000 94 -8.9000 2.00000 95 -8.8633 2.00000 96 -8.7963 2.00000 97 -8.7413 2.00000 98 -8.7208 2.00000 99 -8.6338 2.00000 100 -8.6123 2.00000 101 -8.5617 2.00000 102 -8.5099 2.00000 103 -8.4269 2.00000 104 -8.3187 2.00000 105 -8.2892 2.00000 106 -8.2398 2.00000 107 -8.1739 2.00000 108 -8.1067 2.00000 109 -8.0232 2.00000 110 -8.0163 2.00000 111 -8.0013 2.00000 112 -7.9875 2.00000 113 -7.9027 2.00000 114 -7.8816 2.00000 115 -7.8760 2.00000 116 -7.8281 2.00000 117 -7.8177 2.00000 118 -7.8015 2.00000 119 -7.7527 2.00000 120 -7.7192 2.00000 121 -7.6911 2.00000 122 -7.6522 2.00000 123 -7.6446 2.00000 124 -7.6065 2.00000 125 -7.5646 2.00000 126 -7.5359 2.00000 127 -7.5121 2.00000 128 -7.4774 2.00000 129 -7.4612 2.00000 130 -7.4352 2.00000 131 -7.4192 2.00000 132 -7.3988 2.00000 133 -7.3503 2.00000 134 -7.3360 2.00000 135 -7.3298 2.00000 136 -7.2366 2.00000 137 -7.1944 2.00000 138 -7.1781 2.00000 139 -6.9726 2.00000 140 -6.9008 2.00000 141 -6.7238 2.00000 142 -6.3589 2.00000 143 -6.0437 2.00000 144 -5.8187 2.00000 145 -5.7388 2.00000 146 -5.6637 2.00000 147 -5.6609 2.00000 148 -5.5717 2.00000 149 -5.4978 2.00000 150 -5.4740 2.00000 151 -5.4252 2.00000 152 -5.4087 2.00000 153 -5.3806 2.00000 154 -5.3462 2.00000 155 -5.3304 2.00000 156 -5.2835 2.00000 157 -5.2731 2.00000 158 -5.2685 2.00000 159 -5.2416 2.00000 160 -5.2107 2.00000 161 -5.1976 2.00000 162 -5.1563 2.00000 163 -5.1393 2.00000 164 -5.1246 2.00000 165 -5.1063 2.00000 166 -5.0907 2.00000 167 -5.0475 2.00000 168 -4.9943 2.00000 169 -4.9581 2.00000 170 -4.9381 2.00000 171 -4.9184 2.00000 172 -4.9035 2.00000 173 -4.8816 2.00000 174 -4.8341 2.00000 175 -4.8251 2.00000 176 -4.8144 2.00000 177 -4.7856 2.00000 178 -4.7578 2.00000 179 -4.7094 2.00000 180 -4.6924 2.00000 181 -4.6697 2.00000 182 -4.6440 2.00000 183 -4.6392 2.00000 184 -4.6194 2.00000 185 -4.5829 2.00000 186 -4.5603 2.00000 187 -4.5535 2.00000 188 -4.5384 2.00000 189 -4.5319 2.00000 190 -4.5143 2.00000 191 -4.4968 2.00000 192 -4.4401 2.00000 193 -4.4293 2.00000 194 -4.4126 2.00000 195 -4.3961 2.00000 196 -4.3876 2.00000 197 -4.3423 2.00000 198 -4.3352 2.00000 199 -4.3258 2.00000 200 -4.2726 2.00000 201 -4.2433 2.00000 202 -4.2070 2.00000 203 -4.1847 2.00000 204 -4.1597 2.00000 205 -4.1412 2.00000 206 -4.1255 2.00000 207 -4.1113 2.00000 208 -4.0774 2.00000 209 -4.0668 2.00000 210 -4.0497 2.00000 211 -4.0415 2.00000 212 -4.0143 2.00000 213 -3.9722 2.00000 214 -3.9137 2.00000 215 -3.8857 2.00000 216 -3.8680 2.00000 217 -3.8522 2.00000 218 -3.8065 2.00000 219 -3.7882 2.00000 220 -3.7715 2.00000 221 -3.7598 2.00000 222 -3.7365 2.00000 223 -3.7235 2.00000 224 -3.6798 2.00000 225 -3.6594 2.00000 226 -3.6267 2.00000 227 -3.6156 2.00000 228 -3.5976 2.00000 229 -3.5815 2.00000 230 -3.5714 2.00000 231 -3.5577 2.00000 232 -3.5477 2.00000 233 -3.5338 2.00000 234 -3.4872 2.00000 235 -3.4744 2.00000 236 -3.4263 2.00000 237 -3.4156 2.00000 238 -3.4033 2.00000 239 -3.3851 2.00000 240 -3.3664 2.00000 241 -3.3612 2.00000 242 -3.3174 2.00000 243 -3.2963 2.00000 244 -3.2794 2.00000 245 -3.2485 2.00000 246 -3.2110 2.00000 247 -3.1824 2.00000 248 -3.1664 2.00000 249 -3.1564 2.00000 250 -3.1490 2.00000 251 -3.1225 2.00000 252 -3.1070 2.00000 253 -3.0809 2.00000 254 -3.0555 2.00000 255 -3.0327 2.00000 256 -3.0043 2.00001 257 -2.9943 2.00001 258 -2.9617 2.00004 259 -2.9594 2.00004 260 -2.9395 2.00007 261 -2.9363 2.00008 262 -2.8989 2.00023 263 -2.8817 2.00037 264 -2.8573 2.00069 265 -2.8495 2.00084 266 -2.8026 2.00253 267 -2.7511 2.00731 268 -2.7267 2.01141 269 -2.6965 2.01876 270 -2.6600 2.03145 271 -2.6562 2.03303 272 -2.5926 2.06126 273 -2.5497 2.07089 274 -2.5362 2.06890 275 -2.5006 2.04345 276 -2.4847 2.01930 277 -2.4591 1.95970 278 -2.4433 1.90797 279 -2.4087 1.75147 280 -2.3966 1.68250 281 2.6885 -0.00000 282 3.1127 0.00000 283 3.6562 0.00000 284 4.0532 0.00000 285 4.3694 0.00000 286 4.3914 0.00000 287 4.4933 0.00000 288 4.5854 0.00000 289 4.6665 0.00000 290 4.8571 0.00000 291 4.9711 0.00000 292 5.0570 0.00000 293 5.1036 0.00000 294 5.2870 0.00000 295 5.2977 0.00000 296 5.3739 0.00000 297 5.4011 0.00000 298 5.4451 0.00000 299 5.5357 0.00000 300 5.5552 0.00000 301 5.5812 0.00000 302 5.7223 0.00000 303 5.7838 0.00000 304 5.8375 0.00000 305 5.8712 0.00000 306 5.9476 0.00000 307 6.0327 0.00000 308 6.1147 0.00000 309 6.1578 0.00000 310 6.2264 0.00000 311 6.2504 0.00000 312 6.2789 0.00000 313 6.3431 0.00000 314 6.3779 0.00000 315 6.4186 0.00000 316 6.4475 0.00000 317 6.4774 0.00000 318 6.5021 0.00000 319 6.5590 0.00000 320 6.5631 0.00000 321 6.6117 0.00000 322 6.6219 0.00000 323 6.6471 0.00000 324 6.6952 0.00000 325 6.7081 0.00000 326 6.7669 0.00000 327 6.7941 0.00000 328 6.8129 0.00000 329 6.8625 0.00000 330 6.8924 0.00000 331 6.9285 0.00000 332 6.9389 0.00000 333 6.9524 0.00000 334 7.0054 0.00000 335 7.0284 0.00000 336 7.0596 0.00000 337 7.0993 0.00000 338 7.1093 0.00000 339 7.1313 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -22.1784 2.00000 2 -21.7288 2.00000 3 -21.5899 2.00000 4 -21.5293 2.00000 5 -21.4586 2.00000 6 -21.4384 2.00000 7 -21.4021 2.00000 8 -21.3365 2.00000 9 -21.2752 2.00000 10 -21.2578 2.00000 11 -21.2329 2.00000 12 -21.1917 2.00000 13 -21.1557 2.00000 14 -21.1382 2.00000 15 -21.1246 2.00000 16 -21.1107 2.00000 17 -21.0351 2.00000 18 -20.9925 2.00000 19 -20.8088 2.00000 20 -20.7720 2.00000 21 -20.7390 2.00000 22 -20.7282 2.00000 23 -20.6640 2.00000 24 -20.6224 2.00000 25 -20.5010 2.00000 26 -20.4828 2.00000 27 -20.4540 2.00000 28 -20.4294 2.00000 29 -20.4186 2.00000 30 -20.3750 2.00000 31 -20.2708 2.00000 32 -20.2422 2.00000 33 -20.2161 2.00000 34 -20.1760 2.00000 35 -20.1531 2.00000 36 -20.1488 2.00000 37 -20.1245 2.00000 38 -20.0630 2.00000 39 -20.0282 2.00000 40 -20.0181 2.00000 41 -19.9655 2.00000 42 -19.9486 2.00000 43 -19.9163 2.00000 44 -19.8908 2.00000 45 -19.8711 2.00000 46 -19.8545 2.00000 47 -19.8347 2.00000 48 -19.7833 2.00000 49 -19.7797 2.00000 50 -19.7695 2.00000 51 -19.7539 2.00000 52 -19.7247 2.00000 53 -19.7096 2.00000 54 -19.7049 2.00000 55 -19.6866 2.00000 56 -19.6714 2.00000 57 -19.6641 2.00000 58 -19.6580 2.00000 59 -19.6489 2.00000 60 -19.6414 2.00000 61 -19.6379 2.00000 62 -19.6307 2.00000 63 -19.6261 2.00000 64 -19.6115 2.00000 65 -19.5970 2.00000 66 -19.5711 2.00000 67 -19.5598 2.00000 68 -19.5500 2.00000 69 -19.5468 2.00000 70 -19.4046 2.00000 71 -11.3028 2.00000 72 -11.2119 2.00000 73 -11.0039 2.00000 74 -10.9043 2.00000 75 -10.8546 2.00000 76 -10.7006 2.00000 77 -10.5234 2.00000 78 -10.4975 2.00000 79 -10.4545 2.00000 80 -10.4178 2.00000 81 -10.3767 2.00000 82 -10.3363 2.00000 83 -10.3316 2.00000 84 -10.1744 2.00000 85 -9.8491 2.00000 86 -9.8110 2.00000 87 -9.7907 2.00000 88 -9.6677 2.00000 89 -9.3492 2.00000 90 -9.1589 2.00000 91 -9.1292 2.00000 92 -9.0644 2.00000 93 -9.0577 2.00000 94 -9.0379 2.00000 95 -9.0014 2.00000 96 -8.9217 2.00000 97 -8.8859 2.00000 98 -8.7912 2.00000 99 -8.7303 2.00000 100 -8.6874 2.00000 101 -8.6333 2.00000 102 -8.5234 2.00000 103 -8.3702 2.00000 104 -8.3385 2.00000 105 -8.2738 2.00000 106 -8.2002 2.00000 107 -8.1451 2.00000 108 -8.0829 2.00000 109 -8.0412 2.00000 110 -8.0149 2.00000 111 -8.0134 2.00000 112 -8.0024 2.00000 113 -7.9346 2.00000 114 -7.8655 2.00000 115 -7.8394 2.00000 116 -7.8189 2.00000 117 -7.8114 2.00000 118 -7.7701 2.00000 119 -7.7421 2.00000 120 -7.7018 2.00000 121 -7.6700 2.00000 122 -7.6097 2.00000 123 -7.6004 2.00000 124 -7.5714 2.00000 125 -7.5565 2.00000 126 -7.5433 2.00000 127 -7.5098 2.00000 128 -7.5014 2.00000 129 -7.4759 2.00000 130 -7.4450 2.00000 131 -7.4081 2.00000 132 -7.3993 2.00000 133 -7.3713 2.00000 134 -7.3466 2.00000 135 -7.3375 2.00000 136 -7.2835 2.00000 137 -7.2491 2.00000 138 -7.2346 2.00000 139 -6.9417 2.00000 140 -6.8859 2.00000 141 -6.7097 2.00000 142 -6.4051 2.00000 143 -5.9617 2.00000 144 -5.8618 2.00000 145 -5.7123 2.00000 146 -5.6932 2.00000 147 -5.6843 2.00000 148 -5.5767 2.00000 149 -5.5450 2.00000 150 -5.4596 2.00000 151 -5.4446 2.00000 152 -5.4105 2.00000 153 -5.3848 2.00000 154 -5.3573 2.00000 155 -5.3127 2.00000 156 -5.2758 2.00000 157 -5.2264 2.00000 158 -5.2147 2.00000 159 -5.1980 2.00000 160 -5.1807 2.00000 161 -5.1645 2.00000 162 -5.1313 2.00000 163 -5.1215 2.00000 164 -5.0857 2.00000 165 -5.0668 2.00000 166 -5.0602 2.00000 167 -5.0412 2.00000 168 -5.0157 2.00000 169 -4.9739 2.00000 170 -4.9637 2.00000 171 -4.9455 2.00000 172 -4.9291 2.00000 173 -4.9194 2.00000 174 -4.8952 2.00000 175 -4.8780 2.00000 176 -4.8502 2.00000 177 -4.8287 2.00000 178 -4.7601 2.00000 179 -4.7426 2.00000 180 -4.7194 2.00000 181 -4.6961 2.00000 182 -4.6638 2.00000 183 -4.6253 2.00000 184 -4.6032 2.00000 185 -4.5878 2.00000 186 -4.5594 2.00000 187 -4.5510 2.00000 188 -4.5268 2.00000 189 -4.5091 2.00000 190 -4.4681 2.00000 191 -4.4644 2.00000 192 -4.4406 2.00000 193 -4.4242 2.00000 194 -4.4068 2.00000 195 -4.3872 2.00000 196 -4.3644 2.00000 197 -4.3244 2.00000 198 -4.2790 2.00000 199 -4.2757 2.00000 200 -4.2620 2.00000 201 -4.2480 2.00000 202 -4.2051 2.00000 203 -4.1730 2.00000 204 -4.1292 2.00000 205 -4.1108 2.00000 206 -4.0919 2.00000 207 -4.0860 2.00000 208 -4.0428 2.00000 209 -4.0386 2.00000 210 -4.0106 2.00000 211 -3.9946 2.00000 212 -3.9689 2.00000 213 -3.9594 2.00000 214 -3.9505 2.00000 215 -3.9319 2.00000 216 -3.9073 2.00000 217 -3.8821 2.00000 218 -3.8432 2.00000 219 -3.8024 2.00000 220 -3.7918 2.00000 221 -3.7772 2.00000 222 -3.7655 2.00000 223 -3.7372 2.00000 224 -3.7153 2.00000 225 -3.7029 2.00000 226 -3.6894 2.00000 227 -3.6648 2.00000 228 -3.6236 2.00000 229 -3.6125 2.00000 230 -3.5970 2.00000 231 -3.5833 2.00000 232 -3.5663 2.00000 233 -3.5507 2.00000 234 -3.5015 2.00000 235 -3.4877 2.00000 236 -3.4518 2.00000 237 -3.4372 2.00000 238 -3.4168 2.00000 239 -3.3944 2.00000 240 -3.3784 2.00000 241 -3.3309 2.00000 242 -3.2809 2.00000 243 -3.2497 2.00000 244 -3.2447 2.00000 245 -3.2257 2.00000 246 -3.2041 2.00000 247 -3.1709 2.00000 248 -3.1688 2.00000 249 -3.1533 2.00000 250 -3.1362 2.00000 251 -3.1042 2.00000 252 -3.0717 2.00000 253 -3.0637 2.00000 254 -3.0458 2.00000 255 -3.0171 2.00001 256 -3.0012 2.00001 257 -2.9702 2.00003 258 -2.9665 2.00003 259 -2.9464 2.00006 260 -2.9251 2.00011 261 -2.9194 2.00013 262 -2.8948 2.00026 263 -2.8696 2.00051 264 -2.8360 2.00117 265 -2.8151 2.00191 266 -2.7928 2.00314 267 -2.7674 2.00532 268 -2.7218 2.01241 269 -2.7117 2.01472 270 -2.6930 2.01981 271 -2.6076 2.05488 272 -2.5967 2.05960 273 -2.5844 2.06433 274 -2.5532 2.07090 275 -2.5283 2.06607 276 -2.4928 2.03277 277 -2.4906 2.02934 278 -2.4514 1.93590 279 -2.4476 1.92322 280 -2.4146 1.78224 281 2.9592 -0.00000 282 3.5261 0.00000 283 3.6130 0.00000 284 3.7862 0.00000 285 4.0525 0.00000 286 4.2207 0.00000 287 4.4654 0.00000 288 4.6562 0.00000 289 4.7126 0.00000 290 4.7337 0.00000 291 4.8053 0.00000 292 4.8812 0.00000 293 5.0514 0.00000 294 5.1370 0.00000 295 5.1973 0.00000 296 5.3307 0.00000 297 5.4655 0.00000 298 5.5849 0.00000 299 5.6396 0.00000 300 5.6517 0.00000 301 5.7697 0.00000 302 5.7957 0.00000 303 5.8302 0.00000 304 5.8939 0.00000 305 5.9544 0.00000 306 5.9868 0.00000 307 6.0323 0.00000 308 6.1092 0.00000 309 6.1644 0.00000 310 6.2165 0.00000 311 6.2218 0.00000 312 6.2514 0.00000 313 6.2888 0.00000 314 6.3522 0.00000 315 6.4226 0.00000 316 6.4641 0.00000 317 6.4878 0.00000 318 6.5424 0.00000 319 6.5885 0.00000 320 6.6135 0.00000 321 6.6520 0.00000 322 6.6826 0.00000 323 6.7138 0.00000 324 6.7372 0.00000 325 6.7751 0.00000 326 6.8262 0.00000 327 6.8373 0.00000 328 6.8571 0.00000 329 6.8681 0.00000 330 6.9079 0.00000 331 6.9227 0.00000 332 6.9485 0.00000 333 6.9695 0.00000 334 6.9857 0.00000 335 7.0190 0.00000 336 7.0303 0.00000 337 7.0650 0.00000 338 7.1106 0.00000 339 7.1237 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -22.1865 2.00000 2 -21.6662 2.00000 3 -21.5841 2.00000 4 -21.5427 2.00000 5 -21.4947 2.00000 6 -21.4540 2.00000 7 -21.4339 2.00000 8 -21.3086 2.00000 9 -21.2475 2.00000 10 -21.2298 2.00000 11 -21.2208 2.00000 12 -21.2131 2.00000 13 -21.1892 2.00000 14 -21.1333 2.00000 15 -21.1262 2.00000 16 -21.1095 2.00000 17 -21.1089 2.00000 18 -20.9187 2.00000 19 -20.8397 2.00000 20 -20.8007 2.00000 21 -20.7624 2.00000 22 -20.7003 2.00000 23 -20.6451 2.00000 24 -20.5569 2.00000 25 -20.5201 2.00000 26 -20.4876 2.00000 27 -20.4626 2.00000 28 -20.4241 2.00000 29 -20.4026 2.00000 30 -20.3865 2.00000 31 -20.2987 2.00000 32 -20.2401 2.00000 33 -20.2016 2.00000 34 -20.1980 2.00000 35 -20.1954 2.00000 36 -20.1820 2.00000 37 -20.0952 2.00000 38 -20.0373 2.00000 39 -20.0280 2.00000 40 -20.0029 2.00000 41 -19.9624 2.00000 42 -19.9339 2.00000 43 -19.9158 2.00000 44 -19.8896 2.00000 45 -19.8603 2.00000 46 -19.8445 2.00000 47 -19.8120 2.00000 48 -19.7944 2.00000 49 -19.7671 2.00000 50 -19.7488 2.00000 51 -19.7348 2.00000 52 -19.7212 2.00000 53 -19.7122 2.00000 54 -19.7025 2.00000 55 -19.6785 2.00000 56 -19.6694 2.00000 57 -19.6658 2.00000 58 -19.6595 2.00000 59 -19.6586 2.00000 60 -19.6466 2.00000 61 -19.6217 2.00000 62 -19.6146 2.00000 63 -19.6090 2.00000 64 -19.6059 2.00000 65 -19.6050 2.00000 66 -19.6008 2.00000 67 -19.5954 2.00000 68 -19.5929 2.00000 69 -19.5668 2.00000 70 -19.4012 2.00000 71 -11.3323 2.00000 72 -11.2629 2.00000 73 -11.0420 2.00000 74 -10.9152 2.00000 75 -10.7245 2.00000 76 -10.6411 2.00000 77 -10.5450 2.00000 78 -10.4589 2.00000 79 -10.4261 2.00000 80 -10.3750 2.00000 81 -10.3603 2.00000 82 -10.3547 2.00000 83 -10.3248 2.00000 84 -10.2805 2.00000 85 -9.9136 2.00000 86 -9.8962 2.00000 87 -9.6909 2.00000 88 -9.6835 2.00000 89 -9.2826 2.00000 90 -9.1312 2.00000 91 -9.1279 2.00000 92 -9.0817 2.00000 93 -9.0582 2.00000 94 -9.0391 2.00000 95 -8.9811 2.00000 96 -8.9696 2.00000 97 -8.9023 2.00000 98 -8.7281 2.00000 99 -8.6805 2.00000 100 -8.4994 2.00000 101 -8.4985 2.00000 102 -8.4470 2.00000 103 -8.4158 2.00000 104 -8.3888 2.00000 105 -8.3559 2.00000 106 -8.2739 2.00000 107 -8.2684 2.00000 108 -8.2400 2.00000 109 -8.1970 2.00000 110 -8.0949 2.00000 111 -7.9948 2.00000 112 -7.9538 2.00000 113 -7.9368 2.00000 114 -7.8743 2.00000 115 -7.8489 2.00000 116 -7.8179 2.00000 117 -7.7869 2.00000 118 -7.7791 2.00000 119 -7.7214 2.00000 120 -7.6713 2.00000 121 -7.6498 2.00000 122 -7.6279 2.00000 123 -7.5943 2.00000 124 -7.5685 2.00000 125 -7.5598 2.00000 126 -7.5475 2.00000 127 -7.5320 2.00000 128 -7.5137 2.00000 129 -7.4714 2.00000 130 -7.4612 2.00000 131 -7.4267 2.00000 132 -7.4086 2.00000 133 -7.3959 2.00000 134 -7.3339 2.00000 135 -7.2914 2.00000 136 -7.2797 2.00000 137 -7.2491 2.00000 138 -7.1945 2.00000 139 -6.9534 2.00000 140 -6.9020 2.00000 141 -6.7296 2.00000 142 -6.3548 2.00000 143 -5.9955 2.00000 144 -5.8340 2.00000 145 -5.6775 2.00000 146 -5.6156 2.00000 147 -5.5149 2.00000 148 -5.4956 2.00000 149 -5.4892 2.00000 150 -5.4590 2.00000 151 -5.4185 2.00000 152 -5.4066 2.00000 153 -5.3830 2.00000 154 -5.3770 2.00000 155 -5.3525 2.00000 156 -5.3220 2.00000 157 -5.3189 2.00000 158 -5.2890 2.00000 159 -5.2220 2.00000 160 -5.2094 2.00000 161 -5.1928 2.00000 162 -5.1485 2.00000 163 -5.1280 2.00000 164 -5.0795 2.00000 165 -5.0432 2.00000 166 -5.0354 2.00000 167 -5.0172 2.00000 168 -5.0029 2.00000 169 -4.9546 2.00000 170 -4.9481 2.00000 171 -4.9337 2.00000 172 -4.9095 2.00000 173 -4.8974 2.00000 174 -4.8876 2.00000 175 -4.8499 2.00000 176 -4.8015 2.00000 177 -4.7767 2.00000 178 -4.7469 2.00000 179 -4.7401 2.00000 180 -4.7104 2.00000 181 -4.6918 2.00000 182 -4.6778 2.00000 183 -4.6486 2.00000 184 -4.6430 2.00000 185 -4.6063 2.00000 186 -4.6001 2.00000 187 -4.5871 2.00000 188 -4.5638 2.00000 189 -4.5469 2.00000 190 -4.5204 2.00000 191 -4.4912 2.00000 192 -4.4641 2.00000 193 -4.4363 2.00000 194 -4.4122 2.00000 195 -4.4013 2.00000 196 -4.3700 2.00000 197 -4.3373 2.00000 198 -4.3200 2.00000 199 -4.2892 2.00000 200 -4.2504 2.00000 201 -4.2137 2.00000 202 -4.1835 2.00000 203 -4.1455 2.00000 204 -4.1324 2.00000 205 -4.1007 2.00000 206 -4.0882 2.00000 207 -4.0719 2.00000 208 -4.0535 2.00000 209 -4.0433 2.00000 210 -4.0197 2.00000 211 -4.0043 2.00000 212 -3.9705 2.00000 213 -3.9417 2.00000 214 -3.9247 2.00000 215 -3.9178 2.00000 216 -3.9027 2.00000 217 -3.8579 2.00000 218 -3.8477 2.00000 219 -3.8306 2.00000 220 -3.7975 2.00000 221 -3.7790 2.00000 222 -3.7546 2.00000 223 -3.7449 2.00000 224 -3.7376 2.00000 225 -3.6846 2.00000 226 -3.6691 2.00000 227 -3.6643 2.00000 228 -3.6371 2.00000 229 -3.6025 2.00000 230 -3.5721 2.00000 231 -3.5447 2.00000 232 -3.5404 2.00000 233 -3.5200 2.00000 234 -3.4948 2.00000 235 -3.4491 2.00000 236 -3.4415 2.00000 237 -3.4302 2.00000 238 -3.4153 2.00000 239 -3.3536 2.00000 240 -3.3433 2.00000 241 -3.3207 2.00000 242 -3.2722 2.00000 243 -3.2546 2.00000 244 -3.2402 2.00000 245 -3.2096 2.00000 246 -3.2075 2.00000 247 -3.1916 2.00000 248 -3.1890 2.00000 249 -3.1515 2.00000 250 -3.1361 2.00000 251 -3.1333 2.00000 252 -3.1086 2.00000 253 -3.0800 2.00000 254 -3.0697 2.00000 255 -3.0495 2.00000 256 -3.0432 2.00000 257 -3.0104 2.00001 258 -2.9835 2.00002 259 -2.9642 2.00003 260 -2.9522 2.00005 261 -2.9046 2.00020 262 -2.8836 2.00035 263 -2.8655 2.00056 264 -2.8531 2.00077 265 -2.8226 2.00161 266 -2.7993 2.00272 267 -2.7742 2.00463 268 -2.7395 2.00907 269 -2.7201 2.01278 270 -2.6826 2.02312 271 -2.6085 2.05445 272 -2.6021 2.05728 273 -2.5990 2.05861 274 -2.5457 2.07064 275 -2.5119 2.05535 276 -2.4935 2.03379 277 -2.4535 1.94253 278 -2.4435 1.90856 279 -2.4299 1.85447 280 -2.4203 1.81065 281 3.1855 0.00000 282 3.3620 0.00000 283 3.5897 0.00000 284 3.6055 0.00000 285 4.0953 0.00000 286 4.2285 0.00000 287 4.4025 0.00000 288 4.6265 0.00000 289 4.6705 0.00000 290 4.7112 0.00000 291 4.8669 0.00000 292 4.9415 0.00000 293 5.1124 0.00000 294 5.1460 0.00000 295 5.2973 0.00000 296 5.3424 0.00000 297 5.4986 0.00000 298 5.5749 0.00000 299 5.6393 0.00000 300 5.6794 0.00000 301 5.7318 0.00000 302 5.7433 0.00000 303 5.7965 0.00000 304 5.8463 0.00000 305 5.9082 0.00000 306 5.9569 0.00000 307 6.0195 0.00000 308 6.0763 0.00000 309 6.1415 0.00000 310 6.1859 0.00000 311 6.2398 0.00000 312 6.2766 0.00000 313 6.3175 0.00000 314 6.4158 0.00000 315 6.4514 0.00000 316 6.4824 0.00000 317 6.5038 0.00000 318 6.5140 0.00000 319 6.5497 0.00000 320 6.5690 0.00000 321 6.6327 0.00000 322 6.6804 0.00000 323 6.6904 0.00000 324 6.7283 0.00000 325 6.7439 0.00000 326 6.7826 0.00000 327 6.8440 0.00000 328 6.8713 0.00000 329 6.8972 0.00000 330 6.9156 0.00000 331 6.9453 0.00000 332 6.9791 0.00000 333 7.0089 0.00000 334 7.0199 0.00000 335 7.0599 0.00000 336 7.0931 0.00000 337 7.1176 0.00000 338 7.1324 0.00000 339 7.1565 0.00000 k-point 4 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -22.1682 2.00000 2 -21.6914 2.00000 3 -21.5410 2.00000 4 -21.5175 2.00000 5 -21.4664 2.00000 6 -21.4263 2.00000 7 -21.4089 2.00000 8 -21.3850 2.00000 9 -21.3715 2.00000 10 -21.3388 2.00000 11 -21.2853 2.00000 12 -21.2305 2.00000 13 -21.1643 2.00000 14 -21.1024 2.00000 15 -21.0854 2.00000 16 -21.0522 2.00000 17 -20.9721 2.00000 18 -20.9300 2.00000 19 -20.8964 2.00000 20 -20.8005 2.00000 21 -20.7682 2.00000 22 -20.7567 2.00000 23 -20.6632 2.00000 24 -20.5767 2.00000 25 -20.5429 2.00000 26 -20.5178 2.00000 27 -20.4408 2.00000 28 -20.4044 2.00000 29 -20.3398 2.00000 30 -20.3055 2.00000 31 -20.2723 2.00000 32 -20.2348 2.00000 33 -20.2189 2.00000 34 -20.1709 2.00000 35 -20.1484 2.00000 36 -20.0903 2.00000 37 -20.0405 2.00000 38 -20.0183 2.00000 39 -20.0086 2.00000 40 -20.0023 2.00000 41 -19.9942 2.00000 42 -19.9787 2.00000 43 -19.9464 2.00000 44 -19.9273 2.00000 45 -19.8714 2.00000 46 -19.8409 2.00000 47 -19.8321 2.00000 48 -19.7934 2.00000 49 -19.7806 2.00000 50 -19.7645 2.00000 51 -19.7567 2.00000 52 -19.7180 2.00000 53 -19.7100 2.00000 54 -19.7060 2.00000 55 -19.6829 2.00000 56 -19.6731 2.00000 57 -19.6694 2.00000 58 -19.6690 2.00000 59 -19.6499 2.00000 60 -19.6471 2.00000 61 -19.6411 2.00000 62 -19.6286 2.00000 63 -19.6220 2.00000 64 -19.6125 2.00000 65 -19.6013 2.00000 66 -19.5973 2.00000 67 -19.5960 2.00000 68 -19.5921 2.00000 69 -19.5839 2.00000 70 -19.3969 2.00000 71 -11.1682 2.00000 72 -11.0198 2.00000 73 -10.9613 2.00000 74 -10.9314 2.00000 75 -10.9080 2.00000 76 -10.7357 2.00000 77 -10.6924 2.00000 78 -10.6453 2.00000 79 -10.5899 2.00000 80 -10.5529 2.00000 81 -10.3521 2.00000 82 -10.2387 2.00000 83 -10.1970 2.00000 84 -10.1607 2.00000 85 -9.8178 2.00000 86 -9.7977 2.00000 87 -9.7378 2.00000 88 -9.5843 2.00000 89 -9.3691 2.00000 90 -9.2867 2.00000 91 -9.2628 2.00000 92 -9.1294 2.00000 93 -9.0285 2.00000 94 -8.9548 2.00000 95 -8.9215 2.00000 96 -8.8488 2.00000 97 -8.7579 2.00000 98 -8.6598 2.00000 99 -8.6227 2.00000 100 -8.6123 2.00000 101 -8.5636 2.00000 102 -8.4740 2.00000 103 -8.4433 2.00000 104 -8.4162 2.00000 105 -8.3500 2.00000 106 -8.3267 2.00000 107 -8.2935 2.00000 108 -8.2633 2.00000 109 -8.2287 2.00000 110 -8.1001 2.00000 111 -8.0194 2.00000 112 -7.9583 2.00000 113 -7.9026 2.00000 114 -7.8977 2.00000 115 -7.7661 2.00000 116 -7.7547 2.00000 117 -7.7480 2.00000 118 -7.7229 2.00000 119 -7.7141 2.00000 120 -7.6783 2.00000 121 -7.6629 2.00000 122 -7.6356 2.00000 123 -7.6167 2.00000 124 -7.5921 2.00000 125 -7.5527 2.00000 126 -7.5317 2.00000 127 -7.5112 2.00000 128 -7.4966 2.00000 129 -7.4943 2.00000 130 -7.4640 2.00000 131 -7.4549 2.00000 132 -7.4140 2.00000 133 -7.3920 2.00000 134 -7.3605 2.00000 135 -7.3161 2.00000 136 -7.3009 2.00000 137 -7.2750 2.00000 138 -7.2280 2.00000 139 -6.9179 2.00000 140 -6.8841 2.00000 141 -6.7267 2.00000 142 -6.4064 2.00000 143 -5.9267 2.00000 144 -5.8547 2.00000 145 -5.6528 2.00000 146 -5.6283 2.00000 147 -5.5573 2.00000 148 -5.5492 2.00000 149 -5.5331 2.00000 150 -5.4586 2.00000 151 -5.4367 2.00000 152 -5.3764 2.00000 153 -5.3732 2.00000 154 -5.3340 2.00000 155 -5.3093 2.00000 156 -5.2876 2.00000 157 -5.2692 2.00000 158 -5.2377 2.00000 159 -5.2142 2.00000 160 -5.1917 2.00000 161 -5.1697 2.00000 162 -5.1455 2.00000 163 -5.1205 2.00000 164 -5.0985 2.00000 165 -5.0815 2.00000 166 -5.0592 2.00000 167 -5.0456 2.00000 168 -5.0017 2.00000 169 -4.9976 2.00000 170 -4.9714 2.00000 171 -4.9622 2.00000 172 -4.9153 2.00000 173 -4.8943 2.00000 174 -4.8651 2.00000 175 -4.8303 2.00000 176 -4.8161 2.00000 177 -4.7628 2.00000 178 -4.7560 2.00000 179 -4.7464 2.00000 180 -4.7137 2.00000 181 -4.6842 2.00000 182 -4.6773 2.00000 183 -4.6713 2.00000 184 -4.6501 2.00000 185 -4.6315 2.00000 186 -4.6153 2.00000 187 -4.5927 2.00000 188 -4.5779 2.00000 189 -4.5414 2.00000 190 -4.5036 2.00000 191 -4.5009 2.00000 192 -4.4617 2.00000 193 -4.4292 2.00000 194 -4.4098 2.00000 195 -4.3814 2.00000 196 -4.3259 2.00000 197 -4.3067 2.00000 198 -4.2741 2.00000 199 -4.2559 2.00000 200 -4.1955 2.00000 201 -4.1820 2.00000 202 -4.1635 2.00000 203 -4.1307 2.00000 204 -4.1209 2.00000 205 -4.1108 2.00000 206 -4.0876 2.00000 207 -4.0713 2.00000 208 -4.0469 2.00000 209 -4.0455 2.00000 210 -4.0090 2.00000 211 -3.9974 2.00000 212 -3.9804 2.00000 213 -3.9395 2.00000 214 -3.9173 2.00000 215 -3.8899 2.00000 216 -3.8730 2.00000 217 -3.8671 2.00000 218 -3.8544 2.00000 219 -3.8116 2.00000 220 -3.8048 2.00000 221 -3.7763 2.00000 222 -3.7616 2.00000 223 -3.7431 2.00000 224 -3.7355 2.00000 225 -3.7314 2.00000 226 -3.6894 2.00000 227 -3.6839 2.00000 228 -3.6679 2.00000 229 -3.6524 2.00000 230 -3.6386 2.00000 231 -3.6154 2.00000 232 -3.5772 2.00000 233 -3.5494 2.00000 234 -3.5194 2.00000 235 -3.4701 2.00000 236 -3.4587 2.00000 237 -3.4358 2.00000 238 -3.4196 2.00000 239 -3.3723 2.00000 240 -3.3537 2.00000 241 -3.3309 2.00000 242 -3.3012 2.00000 243 -3.2764 2.00000 244 -3.2680 2.00000 245 -3.2561 2.00000 246 -3.1847 2.00000 247 -3.1651 2.00000 248 -3.1534 2.00000 249 -3.1329 2.00000 250 -3.1228 2.00000 251 -3.0911 2.00000 252 -3.0557 2.00000 253 -3.0418 2.00000 254 -3.0190 2.00001 255 -2.9938 2.00001 256 -2.9891 2.00002 257 -2.9745 2.00002 258 -2.9574 2.00004 259 -2.9363 2.00008 260 -2.9336 2.00009 261 -2.9025 2.00021 262 -2.8930 2.00027 263 -2.8691 2.00051 264 -2.8597 2.00065 265 -2.8241 2.00155 266 -2.8170 2.00183 267 -2.7839 2.00379 268 -2.7409 2.00885 269 -2.7186 2.01312 270 -2.6960 2.01890 271 -2.6248 2.04697 272 -2.5830 2.06483 273 -2.5741 2.06757 274 -2.5441 2.07046 275 -2.5321 2.06759 276 -2.5239 2.06383 277 -2.4964 2.03798 278 -2.4878 2.02485 279 -2.4596 1.96099 280 -2.4389 1.89150 281 3.3881 0.00000 282 3.6073 0.00000 283 3.9075 0.00000 284 3.9841 0.00000 285 4.0151 0.00000 286 4.0467 0.00000 287 4.1544 0.00000 288 4.2559 0.00000 289 4.5194 0.00000 290 4.6052 0.00000 291 4.7240 0.00000 292 4.7663 0.00000 293 4.9187 0.00000 294 5.0373 0.00000 295 5.2253 0.00000 296 5.2845 0.00000 297 5.3354 0.00000 298 5.4117 0.00000 299 5.4536 0.00000 300 5.5550 0.00000 301 5.6363 0.00000 302 5.7107 0.00000 303 5.8830 0.00000 304 5.9904 0.00000 305 6.0646 0.00000 306 6.1391 0.00000 307 6.1845 0.00000 308 6.2245 0.00000 309 6.2826 0.00000 310 6.3256 0.00000 311 6.3597 0.00000 312 6.4249 0.00000 313 6.4487 0.00000 314 6.4790 0.00000 315 6.5056 0.00000 316 6.5555 0.00000 317 6.5778 0.00000 318 6.6208 0.00000 319 6.6636 0.00000 320 6.6660 0.00000 321 6.6912 0.00000 322 6.7571 0.00000 323 6.7769 0.00000 324 6.8126 0.00000 325 6.8435 0.00000 326 6.8687 0.00000 327 6.8832 0.00000 328 6.9049 0.00000 329 6.9325 0.00000 330 6.9501 0.00000 331 6.9677 0.00000 332 6.9983 0.00000 333 7.0046 0.00000 334 7.0308 0.00000 335 7.0421 0.00000 336 7.0718 0.00000 337 7.1139 0.00000 338 7.1264 0.00000 339 7.1588 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 19.185 26.772 -0.001 -0.000 -0.001 -0.003 -0.000 -0.002 26.772 37.363 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002 -0.001 -0.002 4.280 -0.000 0.000 7.981 -0.000 0.000 -0.000 -0.000 -0.000 4.279 -0.000 -0.000 7.981 -0.000 -0.001 -0.001 0.000 -0.000 4.279 0.000 -0.000 7.981 -0.003 -0.004 7.981 -0.000 0.000 14.894 -0.001 0.000 -0.000 -0.000 -0.000 7.981 -0.000 -0.001 14.894 -0.001 -0.002 -0.002 0.000 -0.000 7.981 0.000 -0.001 14.894 total augmentation occupancy for first ion, spin component: 1 13.354 -7.076 0.205 0.024 0.074 -0.083 -0.011 -0.032 -7.076 3.880 -0.123 -0.016 -0.042 0.048 0.007 0.019 0.205 -0.123 5.980 0.058 -0.115 -1.969 -0.015 0.044 0.024 -0.016 0.058 6.437 0.020 -0.015 -2.146 -0.009 0.074 -0.042 -0.115 0.020 5.970 0.044 -0.009 -1.962 -0.083 0.048 -1.969 -0.015 0.044 0.668 0.005 -0.017 -0.011 0.007 -0.015 -2.146 -0.009 0.005 0.735 0.003 -0.032 0.019 0.044 -0.009 -1.962 -0.017 0.003 0.664 ------------------------ 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 57514.75253 57548.79369-68975.82467 17.37447 296.57959 -183.27182 Hartree 67632.30910 67306.00024-56841.26837 33.20283 287.52680 -69.62763 E(xc) -2611.24577 -2609.36375 -2610.90870 0.84915 -0.11758 -0.41655 Local ************************117928.45246 -26.22787 -586.00968 211.01754 n-local -803.08586 -795.01603 -779.05289 -8.92676 -0.88055 -3.41125 augment 337.18177 331.11757 328.70567 -0.42721 0.27162 2.96259 Kinetic 10561.93188 10464.73741 10424.98327 -8.89981 2.95248 44.58175 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.4651823 -25.2224553 -41.3160510 6.9447985 0.3226747 1.8346318 in kB -11.1386682 -18.1662625 -29.7575402 5.0019330 0.2324037 1.3213782 external PRESSURE = -19.6874903 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 ----------------------------------------------------------------------------------------------- 0.463E+01 0.106E+02 0.737E+02 -.424E+01 -.994E+01 -.736E+02 -.430E+00 -.672E+00 -.136E-01 0.286E-03 -.162E-05 -.227E-03 0.221E+01 0.770E+01 0.232E+03 -.234E+01 -.748E+01 -.231E+03 0.707E-01 -.275E+00 -.380E+00 0.331E-03 0.374E-04 -.346E-04 0.388E+02 0.554E+02 -.457E+03 -.387E+02 -.566E+02 0.457E+03 -.163E+00 0.126E+01 -.213E+00 0.110E-03 0.180E-03 -.375E-04 0.215E+01 -.921E+01 0.508E+03 -.250E+01 0.119E+02 -.509E+03 0.329E+00 -.269E+01 0.137E+01 0.321E-03 -.254E-03 0.436E-03 0.174E+02 -.137E+01 -.745E+02 -.148E+02 0.214E+01 0.751E+02 -.286E+01 -.476E+00 -.125E+01 -.501E-04 -.152E-03 -.198E-03 0.816E+01 0.271E+00 0.375E+03 -.795E+01 -.104E+00 -.376E+03 -.198E+00 -.158E+00 0.186E+00 0.222E-03 -.137E-03 0.482E-03 -.126E+02 0.755E+01 -.217E+03 0.662E+01 -.473E+01 0.218E+03 0.603E+01 -.274E+01 -.137E+01 0.289E-03 -.354E-03 -.413E-03 0.216E+00 0.331E+00 0.751E+02 -.218E+00 -.411E+00 -.751E+02 -.393E-01 -.701E-01 0.847E-01 0.319E-03 -.267E-04 -.168E-03 -.355E+00 0.576E+01 0.228E+03 0.339E+00 -.537E+01 -.228E+03 0.508E-01 -.366E+00 -.291E+00 0.331E-03 -.730E-05 -.537E-04 0.220E+02 -.549E+02 -.448E+03 -.227E+02 0.555E+02 0.449E+03 0.822E+00 -.510E+00 -.932E+00 0.166E-03 -.135E-03 0.222E-04 0.298E+01 -.144E+02 0.510E+03 -.320E+01 0.170E+02 -.511E+03 0.238E+00 -.259E+01 0.153E+01 0.268E-03 0.243E-03 0.422E-04 0.123E+02 0.373E+01 -.100E+03 -.117E+02 -.384E+01 0.998E+02 -.436E+00 0.825E-01 0.408E+00 -.289E-04 0.158E-03 -.193E-03 0.663E+01 -.219E+01 0.374E+03 -.654E+01 0.217E+01 -.374E+03 -.905E-01 -.258E-01 0.253E+00 0.116E-03 0.122E-03 0.572E-03 0.592E+00 0.110E+02 -.274E+03 0.316E+00 -.114E+02 0.275E+03 -.907E+00 0.285E+00 -.455E+00 0.288E-03 0.338E-03 -.406E-03 -.379E+01 -.185E+01 0.807E+02 0.391E+01 0.135E+01 -.811E+02 -.536E-01 0.415E+00 0.239E+00 -.263E-03 -.479E-04 -.114E-03 -.636E+01 0.635E+01 0.227E+03 0.636E+01 -.603E+01 -.227E+03 0.707E-01 -.325E+00 0.168E+00 -.363E-03 0.881E-04 0.199E-03 -.437E+02 0.909E+02 -.485E+03 0.408E+02 -.869E+02 0.483E+03 0.290E+01 -.390E+01 0.224E+01 -.114E-03 0.206E-03 -.329E-04 -.576E+01 -.439E+01 0.511E+03 0.532E+01 0.721E+01 -.513E+03 0.453E+00 -.279E+01 0.152E+01 -.249E-03 -.189E-03 0.631E-03 0.143E+01 -.160E+02 -.667E+02 -.191E+01 0.172E+02 0.662E+02 0.287E+00 -.373E+00 0.187E+00 0.277E-04 -.107E-03 -.413E-03 -.123E+01 0.623E+00 0.381E+03 0.127E+01 -.682E+00 -.381E+03 -.125E-01 0.552E-01 -.448E+00 -.238E-03 -.176E-03 0.292E-03 -.698E+01 -.213E+02 -.225E+03 0.970E+01 0.213E+02 0.224E+03 -.271E+01 0.185E-01 0.136E+01 -.305E-03 -.167E-03 -.118E-03 -.313E+01 -.830E+01 0.747E+02 0.296E+01 0.734E+01 -.743E+02 0.118E+00 0.882E+00 -.235E+00 -.319E-03 0.572E-04 -.749E-04 0.240E-01 0.454E+01 0.233E+03 0.250E+00 -.432E+01 -.233E+03 -.286E+00 -.182E+00 0.182E+00 -.355E-03 -.450E-04 0.182E-03 -.195E+02 -.788E+02 -.460E+03 0.165E+02 0.802E+02 0.465E+03 0.293E+01 -.141E+01 -.502E+01 -.126E-03 -.279E-03 0.167E-03 -.651E+01 -.670E+01 0.512E+03 0.593E+01 0.949E+01 -.514E+03 0.587E+00 -.278E+01 0.153E+01 -.222E-03 0.281E-04 0.473E-03 -.460E+01 0.259E+01 -.104E+03 0.357E+01 -.410E+01 0.102E+03 0.141E+01 0.834E+00 0.244E+01 0.633E-04 0.168E-03 -.425E-03 -.262E+01 -.647E+01 0.386E+03 0.242E+01 0.607E+01 -.385E+03 0.212E+00 0.385E+00 -.208E+00 -.128E-03 0.118E-03 0.334E-03 -.278E+02 0.216E+02 -.280E+03 0.243E+02 -.213E+02 0.279E+03 0.352E+01 -.246E+00 0.869E+00 -.341E-03 0.189E-03 -.243E-03 -.300E+02 0.246E+02 -.543E+03 0.339E+02 -.243E+02 0.540E+03 -.390E+01 -.205E+00 0.282E+01 -.303E-03 -.243E-03 0.409E-03 0.147E+01 0.626E+02 -.566E+03 -.363E+01 -.618E+02 0.563E+03 0.215E+01 -.763E+00 0.311E+01 0.200E-03 0.878E-04 0.194E-03 0.351E+02 -.234E+02 -.552E+03 -.303E+02 0.228E+02 0.556E+03 -.455E+01 0.505E+00 -.340E+01 0.500E-03 -.486E-03 0.808E-03 0.761E+02 -.478E+02 0.903E+03 -.959E+02 0.409E+02 -.928E+03 0.198E+02 0.690E+01 0.254E+02 0.289E-03 0.735E-04 -.268E-03 0.528E+02 -.264E+02 -.114E+03 -.631E+02 0.385E+02 0.127E+03 0.102E+02 -.121E+02 -.130E+02 0.578E-05 0.765E-04 -.248E-03 0.108E+03 0.537E+01 0.458E+03 -.132E+03 -.710E+01 -.457E+03 0.240E+02 0.177E+01 -.457E+00 0.547E-03 -.728E-04 0.158E-03 0.756E+02 0.981E+02 -.344E+03 -.828E+02 -.109E+03 0.325E+03 0.727E+01 0.108E+02 0.189E+02 0.287E-03 -.224E-03 -.224E-03 -.383E+02 0.794E+02 0.863E+03 0.318E+02 -.108E+03 -.848E+03 0.656E+01 0.291E+02 -.147E+02 0.276E-03 -.420E-03 0.319E-03 -.625E+02 -.286E+02 0.703E+02 0.809E+02 0.380E+02 -.793E+02 -.184E+02 -.957E+01 0.893E+01 0.393E-03 -.161E-03 -.386E-03 -.858E+02 0.660E+01 0.448E+03 0.107E+03 -.918E+01 -.448E+03 -.212E+02 0.246E+01 -.271E+00 0.253E-03 -.258E-03 0.367E-03 0.746E+01 -.248E+02 -.634E+03 0.242E+01 0.121E+02 0.653E+03 -.988E+01 0.127E+02 -.183E+02 0.355E-03 -.529E-03 0.490E-04 0.168E+02 0.974E+02 0.709E+03 -.205E+02 -.120E+03 -.713E+03 0.372E+01 0.230E+02 0.414E+01 -.859E-04 -.951E-04 0.933E-03 0.597E+02 -.520E+01 -.954E+02 -.737E+02 0.210E+01 0.795E+02 0.135E+02 0.240E+01 0.172E+02 0.561E-03 -.236E-03 -.770E-03 0.166E+02 -.937E+02 0.641E+03 -.184E+02 0.115E+03 -.636E+03 0.169E+01 -.212E+02 -.466E+01 0.531E-03 -.232E-03 0.643E-03 0.465E+02 -.752E+02 -.323E+03 -.520E+02 0.909E+02 0.340E+03 0.549E+01 -.157E+02 -.168E+02 0.411E-04 -.341E-03 -.483E-03 -.216E+02 0.972E+02 0.160E+03 0.285E+02 -.119E+03 -.151E+03 -.678E+01 0.217E+02 -.904E+01 0.766E-03 0.755E-04 -.364E-03 0.765E+02 0.901E+02 -.858E+03 -.800E+02 -.736E+02 0.889E+03 0.347E+01 -.165E+02 -.305E+02 -.122E-03 0.458E-03 0.118E-03 -.254E+02 -.455E+02 0.303E+03 0.319E+02 0.586E+02 -.314E+03 -.652E+01 -.131E+02 0.106E+02 0.125E-03 -.366E-04 -.609E-04 -.670E+02 0.122E+03 -.926E+03 0.717E+02 -.130E+03 0.948E+03 -.484E+01 0.745E+01 -.220E+02 -.271E-03 0.288E-03 0.416E-03 0.893E+02 -.472E+02 0.892E+03 -.115E+03 0.427E+02 -.912E+03 0.262E+02 0.448E+01 0.202E+02 0.383E-03 -.116E-03 0.565E-03 0.734E+02 -.445E+02 -.677E+02 -.890E+02 0.536E+02 0.769E+02 0.154E+02 -.903E+01 -.952E+01 -.167E-04 -.167E-03 -.241E-03 0.103E+03 -.286E+00 0.456E+03 -.127E+03 -.118E+01 -.455E+03 0.240E+02 0.155E+01 -.638E+00 0.547E-03 0.122E-03 0.220E-03 -.773E+02 0.468E+00 -.419E+03 0.950E+02 -.152E+02 0.405E+03 -.177E+02 0.147E+02 0.143E+02 0.572E-03 0.245E-03 -.570E-03 -.464E+02 0.852E+02 0.861E+03 0.405E+02 -.114E+03 -.845E+03 0.584E+01 0.288E+02 -.161E+02 0.228E-03 0.497E-03 0.217E-03 -.506E+02 -.412E+02 0.606E+02 0.651E+02 0.518E+02 -.715E+02 -.145E+02 -.105E+02 0.111E+02 0.369E-03 0.185E-03 -.314E-03 -.893E+02 0.380E+01 0.447E+03 0.111E+03 -.552E+01 -.447E+03 -.219E+02 0.165E+01 -.433E+00 0.226E-03 0.177E-03 0.493E-03 -.720E+02 0.786E+02 -.704E+03 0.926E+02 -.875E+02 0.721E+03 -.205E+02 0.883E+01 -.166E+02 0.376E-03 0.455E-03 -.280E-03 0.100E+02 0.949E+02 0.694E+03 -.123E+02 -.118E+03 -.696E+03 0.229E+01 0.233E+02 0.223E+01 -.255E-03 0.893E-04 0.891E-03 0.418E+02 0.257E+02 -.142E+03 -.524E+02 -.301E+02 0.125E+03 0.110E+02 0.460E+01 0.169E+02 0.578E-03 0.276E-03 -.696E-03 0.182E+02 -.984E+02 0.648E+03 -.198E+02 0.120E+03 -.644E+03 0.157E+01 -.211E+02 -.404E+01 0.357E-03 0.283E-03 0.533E-03 0.589E+02 0.147E+01 -.404E+03 -.707E+02 0.118E+01 0.421E+03 0.119E+02 -.260E+01 -.175E+02 0.126E-03 0.335E-03 -.417E-03 -.357E+02 0.771E+02 0.132E+03 0.451E+02 -.962E+02 -.119E+03 -.945E+01 0.191E+02 -.132E+02 0.766E-03 -.624E-04 -.365E-03 -.409E+02 -.394E+02 0.346E+03 0.517E+02 0.499E+02 -.361E+03 -.108E+02 -.104E+02 0.159E+02 0.201E-03 0.480E-06 0.615E-05 -.122E+03 -.803E+02 -.910E+03 0.134E+03 0.874E+02 0.931E+03 -.120E+02 -.714E+01 -.217E+02 -.567E-03 -.704E-03 0.761E-03 0.690E+02 -.474E+02 0.909E+03 -.904E+02 0.408E+02 -.934E+03 0.214E+02 0.662E+01 0.246E+02 -.318E-03 0.172E-03 0.491E-03 0.527E+02 -.189E+02 -.119E+03 -.658E+02 0.326E+02 0.134E+03 0.132E+02 -.138E+02 -.144E+02 0.145E-04 0.428E-04 -.455E-03 0.601E+02 0.410E+02 0.545E+03 -.763E+02 -.518E+02 -.557E+03 0.162E+02 0.109E+02 0.119E+02 -.548E-03 -.844E-05 0.386E-03 -.137E+02 0.113E+03 -.342E+03 0.344E+01 -.128E+03 0.323E+03 0.102E+02 0.150E+02 0.189E+02 -.240E-03 -.112E-04 -.127E-03 -.573E+02 0.824E+02 0.856E+03 0.540E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 -.226E-03 -.134E-03 0.765E-03 -.780E+02 -.452E+02 0.116E+03 0.961E+02 0.567E+02 -.129E+03 -.180E+02 -.115E+02 0.135E+02 -.423E-03 -.137E-03 -.311E-03 -.326E+02 0.437E+02 0.345E+03 0.397E+02 -.562E+02 -.329E+03 -.708E+01 0.124E+02 -.158E+02 -.436E-03 -.256E-03 0.239E-03 -.639E+02 -.105E+03 -.486E+03 0.728E+02 0.129E+03 0.480E+03 -.899E+01 -.241E+02 0.567E+01 -.499E-03 -.449E-03 0.187E-03 -.510E-01 0.700E+02 0.696E+03 0.470E+00 -.869E+02 -.700E+03 -.325E+00 0.168E+02 0.342E+01 0.275E-03 -.287E-03 0.447E-03 0.951E+01 0.625E+02 -.126E+03 -.137E+02 -.782E+02 0.112E+03 0.534E+01 0.154E+02 0.123E+02 -.590E-03 -.180E-03 -.103E-03 0.556E+01 -.823E+02 0.643E+03 -.837E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.664E-03 -.288E-03 0.613E-03 -.471E+01 -.146E+03 -.323E+03 -.244E+01 0.168E+03 0.337E+03 0.715E+01 -.212E+02 -.138E+02 -.800E-04 -.172E-03 -.401E-03 -.309E+02 0.590E+02 0.147E+03 0.361E+02 -.741E+02 -.135E+03 -.528E+01 0.152E+02 -.119E+02 -.799E-03 0.200E-04 0.152E-03 0.179E+02 0.217E+03 -.899E+03 -.240E+02 -.240E+03 0.914E+03 0.606E+01 0.230E+02 -.156E+02 0.125E-03 0.484E-03 0.101E-04 -.147E+02 -.617E+02 0.290E+03 0.182E+02 0.780E+02 -.299E+03 -.339E+01 -.163E+02 0.895E+01 0.108E-04 0.310E-04 -.104E-03 0.786E+02 0.123E+03 -.992E+03 -.911E+02 -.125E+03 0.102E+04 0.125E+02 0.286E+01 -.290E+02 0.236E-03 0.381E-03 0.321E-03 0.711E+02 -.474E+02 0.905E+03 -.933E+02 0.415E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.196E-03 -.310E-03 0.142E-02 0.443E+02 -.577E+02 -.112E+03 -.554E+02 0.699E+02 0.127E+03 0.110E+02 -.122E+02 -.154E+02 0.498E-05 -.415E-04 -.471E-03 0.624E+02 0.447E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.475E-03 0.314E-04 0.425E-03 0.459E+01 0.431E+01 -.491E+03 -.539E+01 -.191E+02 0.480E+03 0.835E+00 0.147E+02 0.105E+02 -.409E-03 0.231E-04 -.132E-03 -.548E+02 0.820E+02 0.857E+03 0.504E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 -.240E-03 0.218E-03 0.765E-03 -.609E+02 -.365E+02 0.806E+02 0.760E+02 0.485E+02 -.936E+02 -.151E+02 -.119E+02 0.129E+02 -.460E-03 0.278E-03 -.280E-03 -.507E+02 0.348E+02 0.359E+03 0.613E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.135E+02 -.333E-03 0.216E-03 0.295E-03 -.105E+03 0.598E+02 -.647E+03 0.123E+03 -.679E+02 0.654E+03 -.179E+02 0.807E+01 -.784E+01 -.419E-03 0.387E-03 -.169E-03 0.445E+01 0.491E+02 0.702E+03 -.451E+01 -.641E+02 -.706E+03 0.158E+00 0.151E+02 0.361E+01 0.372E-03 0.248E-03 0.249E-03 0.485E+02 0.629E+02 -.182E+03 -.626E+02 -.761E+02 0.167E+03 0.131E+02 0.134E+02 0.174E+02 -.564E-03 0.264E-03 -.235E-03 0.123E+01 -.921E+02 0.655E+03 -.340E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.473E-03 0.272E-03 0.602E-03 0.266E+02 0.160E+02 -.389E+03 -.368E+02 -.941E+01 0.401E+03 0.102E+02 -.660E+01 -.122E+02 -.135E-03 0.213E-03 -.464E-03 -.360E+02 0.229E+02 0.127E+03 0.457E+02 -.303E+02 -.113E+03 -.970E+01 0.739E+01 -.145E+02 -.831E-03 -.498E-04 0.142E-03 0.724E+02 -.113E+03 -.648E+03 -.908E+02 0.114E+03 0.628E+03 0.183E+02 -.755E+00 0.197E+02 0.455E-03 -.680E-03 0.678E-03 -.235E+02 -.526E+02 0.302E+03 0.292E+02 0.658E+02 -.313E+03 -.569E+01 -.131E+02 0.113E+02 -.104E-03 0.150E-03 -.897E-05 0.318E+02 -.134E+03 -.836E+03 -.267E+01 0.118E+03 0.832E+03 -.290E+02 0.156E+02 0.377E+01 0.264E-03 -.450E-03 0.860E-03 0.706E+02 0.952E+02 -.914E+03 -.784E+02 -.991E+02 0.927E+03 0.773E+01 0.383E+01 -.134E+02 0.495E-03 -.391E-04 0.900E-03 0.681E+01 -.168E+02 -.502E+03 -.273E+02 0.426E+02 0.495E+03 0.205E+02 -.258E+02 0.750E+01 0.462E-03 -.323E-03 -.552E-04 -.850E+02 -.170E+03 -.944E+03 0.114E+03 0.164E+03 0.969E+03 -.294E+02 0.556E+01 -.252E+02 -.328E-03 -.252E-03 0.920E-04 -.110E+03 0.720E+01 -.922E+03 0.133E+03 0.239E+02 0.932E+03 -.223E+02 -.311E+02 -.102E+02 -.355E-03 -.430E-03 0.871E-03 0.781E+02 -.149E+03 -.684E+03 -.910E+02 0.171E+03 0.657E+03 0.129E+02 -.222E+02 0.271E+02 -.293E-03 -.844E-04 0.240E-03 -.108E+03 0.999E+02 -.915E+03 0.103E+03 -.135E+03 0.930E+03 0.511E+01 0.350E+02 -.147E+02 0.557E-04 -.402E-03 0.236E-03 0.155E+03 -.130E+03 -.853E+03 -.187E+03 0.146E+03 0.836E+03 0.321E+02 -.168E+02 0.161E+02 0.357E-03 -.986E-03 0.528E-03 -.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.208E-04 -.922E-04 -.941E-05 -.437E+02 -.177E+02 0.210E+03 0.476E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 0.704E-05 -.107E-03 0.145E-04 -.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.844E-04 0.884E-04 0.789E-04 -.432E+02 -.137E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.257E-04 0.969E-04 0.203E-04 -.144E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.818E-05 0.107E-03 0.938E-04 -.409E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 -.282E-04 -.892E-04 0.106E-03 -.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 -.348E-04 0.107E-04 0.183E-03 -.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.157E-04 0.580E-04 0.965E-04 -.291E+02 0.414E+02 -.290E+02 0.344E+02 -.448E+02 0.245E+02 -.534E+01 0.345E+01 0.451E+01 0.281E-04 -.116E-04 -.512E-04 0.457E+02 0.545E+02 -.943E+02 -.515E+02 -.591E+02 0.909E+02 0.575E+01 0.465E+01 0.340E+01 -.138E-04 0.975E-04 0.960E-05 0.504E+02 -.745E+02 -.146E+03 -.555E+02 0.810E+02 0.146E+03 0.519E+01 -.642E+01 0.446E+00 -.230E-04 0.218E-04 0.134E-04 -.256E+02 0.750E+02 -.160E+03 0.280E+02 -.827E+02 0.161E+03 -.230E+01 0.779E+01 -.356E+00 -.262E-04 -.246E-04 0.119E-03 0.240E+02 -.589E+01 -.197E+03 -.282E+02 0.348E+01 0.204E+03 0.412E+01 0.243E+01 -.660E+01 -.114E-03 -.104E-03 0.181E-03 -.769E+02 -.534E+02 -.157E+03 0.833E+02 0.587E+02 0.158E+03 -.629E+01 -.539E+01 -.851E+00 -.268E-03 -.357E-03 0.158E-04 -.108E+02 -.103E+02 -.196E+03 0.136E+02 0.984E+01 0.204E+03 -.268E+01 0.362E+00 -.797E+01 0.336E-04 -.152E-03 -.105E-03 0.440E+02 -.695E+02 -.207E+03 -.468E+02 0.742E+02 0.214E+03 0.258E+01 -.434E+01 -.726E+01 0.915E-05 -.176E-04 0.238E-03 ----------------------------------------------------------------------------------------------- -.931E+02 -.815E+02 0.477E+02 0.774E-12 -.270E-12 -.682E-12 0.931E+02 0.815E+02 -.477E+02 0.594E-03 -.382E-02 0.127E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.19571 1.27654 9.04834 -0.043791 0.026463 0.033640 3.58959 1.21708 7.20073 -0.060635 -0.049191 0.028104 2.95340 0.87421 14.27710 -0.058231 0.040183 0.017486 0.92656 3.88259 3.51145 -0.024700 -0.002429 0.086175 0.85831 3.73111 10.84176 -0.245992 0.298066 -0.687925 3.37277 3.62283 5.36114 0.018649 0.009612 0.077977 3.32434 3.40645 12.58028 0.056125 0.076349 -0.038986 1.20356 6.15965 8.95365 -0.041224 -0.150170 0.108434 3.64701 6.09212 7.18926 0.035117 0.017804 0.115213 3.07099 5.81835 14.37725 0.103976 0.106137 0.056735 1.05408 8.74028 3.43899 0.016494 0.001501 0.095588 0.80825 8.54511 10.86511 0.178557 -0.032423 -0.077752 3.45220 8.50379 5.35799 -0.001986 -0.044086 0.098624 3.31025 8.20737 12.61775 0.001165 -0.087352 0.021277 6.03615 1.69686 9.06506 0.067565 -0.083190 -0.220262 8.42030 0.97298 7.22532 0.069306 0.003087 0.004552 7.89645 1.20725 14.46763 0.042650 0.009846 -0.006470 5.76205 3.60490 3.48479 0.010902 0.020380 0.083192 5.79472 4.14746 10.80471 -0.190816 0.884956 -0.274704 8.20043 3.39586 5.38124 0.033164 -0.003562 0.100221 8.11396 3.44880 12.56193 0.005846 0.031208 0.001614 6.10805 6.62384 9.02796 -0.057817 -0.075836 0.121470 8.48264 5.90085 7.15209 -0.013102 0.032807 0.094285 7.92607 6.42086 15.31795 -0.029865 0.016687 0.030889 5.83325 8.48218 3.46283 -0.001593 0.014064 0.090070 5.69748 9.02149 10.85720 0.383532 -0.670199 0.551837 8.29882 8.29484 5.30974 0.010735 -0.016604 0.129483 8.13382 8.34166 12.78052 0.029773 0.043753 0.001808 9.38837 3.79205 15.24678 0.042811 0.046036 -0.034158 5.26869 2.17186 15.29683 -0.015175 0.060824 0.077042 5.92858 4.82829 16.88616 0.283654 -0.093945 0.063077 0.64439 0.17696 2.42622 -0.011134 -0.009151 -0.033505 0.74100 0.30869 10.27768 -0.120773 0.024275 -0.110562 2.88448 2.37469 6.29324 -0.005475 0.042073 -0.022905 2.96343 1.83586 12.94707 0.010623 -0.015291 -0.010437 1.45151 2.64674 2.52576 0.005975 0.007302 -0.042427 1.46876 2.72366 9.72716 -0.026698 -0.089849 -0.048510 4.02164 4.79926 6.28100 0.008616 -0.111909 -0.062233 3.43637 4.30589 13.93481 0.001670 -0.014544 0.089227 4.47974 3.03892 4.31776 0.057193 -0.021628 -0.052964 4.31661 3.68215 11.26569 -0.509120 -0.690886 1.300866 2.11706 4.27240 4.55941 -0.073120 0.018639 -0.056682 1.87577 3.95858 12.04722 0.008824 -0.013933 0.020140 2.55190 0.71329 8.35220 0.039858 0.000555 -0.028117 1.46345 0.72033 14.92534 -0.008512 -0.018430 -0.028732 0.08341 1.43866 7.87971 -0.020653 0.027243 -0.042635 8.73650 2.26051 15.42141 -0.055324 -0.009019 0.003132 0.44175 5.09899 2.57529 0.004511 -0.002281 -0.019844 0.63773 5.16482 10.10864 -0.233377 0.116958 -0.338085 2.95125 7.26048 6.28911 -0.024721 0.084952 -0.071127 3.61830 6.70674 13.11512 -0.060248 0.003201 0.051095 1.56248 7.45987 2.50371 0.001947 -0.013154 -0.034719 1.35048 7.61258 9.66019 -0.025575 0.091469 0.068690 4.05657 9.69745 6.29069 0.016871 -0.063285 -0.045130 3.63651 9.20937 13.85976 0.019868 -0.101856 -0.007020 4.59099 7.91576 4.35308 0.063441 0.008261 -0.046413 4.23281 8.50859 11.33557 0.397061 0.274574 -0.501835 2.22236 9.13945 4.50719 -0.070451 0.020836 -0.058662 1.76196 8.46148 12.18051 0.023588 0.050137 0.026022 2.64685 5.65476 8.40204 0.020346 0.021848 -0.055669 0.22681 6.28753 7.66557 0.007662 0.045794 -0.053858 9.03237 5.29059 15.89147 0.027651 0.019447 -0.003762 5.38392 9.65427 2.45359 0.028684 -0.018968 -0.029661 5.55520 0.81078 10.34841 0.082467 -0.047107 0.249462 7.91224 1.92803 6.01403 -0.023991 0.065063 -0.030570 7.60759 1.96147 13.03507 -0.019056 0.004001 0.020254 6.28554 2.33641 2.54176 -0.006816 -0.006112 -0.034346 6.36658 3.19261 9.61539 0.062965 -0.052749 0.195314 8.51294 4.36385 6.64820 -0.005884 -0.108454 -0.090066 8.93000 4.19057 13.73222 -0.022911 0.009318 0.022040 9.44878 3.23774 4.36018 0.094020 -0.016557 -0.078542 9.16950 3.21020 11.41731 1.110532 -0.314464 -1.755167 6.92645 3.97821 4.56292 -0.071849 0.021814 -0.052815 6.82902 4.26254 12.05707 -0.009228 0.000239 -0.007321 7.34095 0.97883 8.43504 -0.099921 0.031311 0.064830 6.48662 1.02295 15.29981 -0.011639 -0.044957 -0.002360 4.89956 1.84076 7.92183 0.037506 0.014770 0.052382 3.82275 1.46651 15.53572 -0.006298 0.019723 -0.004398 5.34721 4.79373 2.48188 0.014017 0.009204 -0.048392 5.67529 5.67096 10.26805 -0.187597 0.027770 -0.322625 7.99725 6.80777 5.89551 -0.018714 0.075823 -0.070627 8.02286 7.00813 13.76202 0.036399 0.005789 -0.054760 6.32564 7.19929 2.52386 0.009487 0.001282 -0.031587 6.26555 8.12359 9.63228 -0.016932 0.120776 -0.052389 8.61515 9.23336 6.60173 0.006016 -0.075259 -0.062920 8.58295 9.53887 13.93019 0.043598 -0.003799 -0.010485 9.54610 8.16156 4.28925 0.094571 -0.005317 -0.074767 9.07397 8.10290 11.39116 -0.989440 0.229618 2.056793 7.02883 8.89158 4.49465 -0.086105 0.052715 -0.078184 6.70270 8.84970 12.17093 -0.073943 0.015653 -0.061792 7.51065 6.08997 8.43386 0.003193 -0.015754 -0.032968 6.49992 5.66236 15.57240 -0.065221 -0.000372 0.106089 5.01577 6.66898 7.83504 -0.034368 0.015443 -0.084587 3.91215 6.00262 15.76260 0.146490 -0.337509 -0.684426 5.41012 3.35883 16.37893 -0.028638 -0.002576 -0.026347 5.27693 2.70306 13.73245 -0.032851 0.007687 0.015676 8.13493 7.64583 16.39412 0.016863 -0.015970 0.009269 1.17432 3.58308 15.74913 -0.007003 0.010691 0.003692 1.53101 6.32467 14.58904 -0.016660 -0.004506 -0.035185 7.19293 4.40385 17.89008 -0.026060 0.010578 -0.052373 4.91043 5.62856 17.93260 0.023797 -0.072233 -0.253458 0.95210 1.12076 2.52247 -0.001085 -0.003845 0.005257 1.89314 2.93082 1.70904 0.006612 -0.012134 0.018689 0.88183 5.99330 2.57623 -0.000714 -0.007813 0.010660 1.99364 7.70856 1.66965 0.000907 -0.009706 0.034168 5.71907 0.84666 2.54068 0.000862 -0.013227 -0.012474 6.66177 2.60193 1.68657 0.001471 -0.006314 0.023540 5.72170 5.71592 2.54705 0.005229 -0.006592 0.008073 6.71525 7.45201 1.67072 0.007561 -0.012581 0.030515 5.96284 2.25439 13.18792 0.011799 0.032785 -0.008235 0.78689 0.16192 14.49351 -0.010333 0.011495 0.008679 7.51224 8.38858 16.31496 0.038194 0.028492 0.034860 1.43060 2.63768 15.77836 0.020407 0.008901 0.004248 1.05985 6.01796 15.38720 -0.043935 0.013471 -0.014400 7.90915 5.05337 17.97542 0.087758 -0.004934 -0.017916 5.24012 5.57294 18.84109 0.113036 -0.067987 0.195251 3.60472 6.48388 16.52945 -0.262863 0.330257 0.474526 ----------------------------------------------------------------------------------- total drift: 0.037833 -0.027246 0.065962 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.4977912882 eV energy without entropy= -846.6474088344 energy(sigma->0) = -846.54766380 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.517 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.986 0.503 2.120 4 0.627 0.982 0.504 2.113 5 0.624 0.998 0.531 2.153 6 0.619 0.975 0.509 2.103 7 0.607 0.932 0.476 2.015 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.630 0.990 0.505 2.125 11 0.627 0.983 0.505 2.115 12 0.621 0.984 0.519 2.124 13 0.619 0.974 0.508 2.102 14 0.628 1.000 0.529 2.157 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.949 0.473 2.041 18 0.629 0.982 0.501 2.112 19 0.623 0.987 0.519 2.130 20 0.617 0.981 0.520 2.118 21 0.637 1.033 0.558 2.228 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.618 0.935 0.460 2.012 25 0.629 0.983 0.501 2.112 26 0.615 0.965 0.502 2.082 27 0.617 0.981 0.519 2.116 28 0.598 0.884 0.425 1.907 29 0.622 0.953 0.472 2.047 30 0.624 0.970 0.491 2.084 31 0.615 0.932 0.456 2.003 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.237 34 1.234 2.988 0.006 4.228 35 1.237 2.974 0.006 4.217 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.232 2.996 0.005 4.234 39 1.237 3.001 0.006 4.244 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 3.005 0.006 4.249 44 1.235 2.992 0.006 4.232 45 1.239 2.969 0.010 4.218 46 1.230 3.006 0.005 4.241 47 1.236 2.960 0.006 4.203 48 1.239 2.972 0.009 4.220 49 1.232 2.998 0.005 4.236 50 1.234 2.989 0.006 4.229 51 1.239 2.990 0.006 4.235 52 1.238 2.972 0.010 4.219 53 1.233 3.002 0.005 4.240 54 1.233 2.993 0.005 4.231 55 1.241 2.986 0.007 4.234 56 1.235 2.990 0.006 4.231 57 1.232 3.007 0.005 4.245 58 1.234 2.992 0.005 4.231 59 1.234 2.997 0.005 4.236 60 1.235 2.990 0.006 4.231 61 1.233 3.001 0.005 4.240 62 1.241 2.953 0.006 4.199 63 1.239 2.972 0.009 4.220 64 1.235 2.993 0.006 4.233 65 1.233 2.998 0.006 4.237 66 1.243 2.989 0.007 4.238 67 1.238 2.973 0.010 4.221 68 1.236 2.989 0.006 4.231 69 1.233 3.002 0.005 4.240 70 1.242 2.997 0.007 4.246 71 1.230 3.005 0.005 4.240 72 1.233 3.021 0.006 4.260 73 1.233 2.995 0.005 4.233 74 1.238 2.999 0.006 4.243 75 1.231 3.006 0.005 4.242 76 1.240 2.954 0.007 4.200 77 1.231 3.006 0.005 4.241 78 1.243 2.973 0.007 4.223 79 1.238 2.974 0.009 4.221 80 1.234 3.002 0.005 4.241 81 1.235 2.995 0.006 4.235 82 1.228 2.964 0.004 4.196 83 1.238 2.972 0.010 4.220 84 1.233 2.999 0.006 4.238 85 1.232 3.000 0.005 4.237 86 1.233 2.947 0.005 4.185 87 1.229 3.008 0.004 4.242 88 1.238 2.953 0.005 4.197 89 1.233 2.993 0.005 4.232 90 1.229 2.981 0.004 4.215 91 1.231 3.009 0.005 4.245 92 1.239 2.970 0.006 4.215 93 1.230 3.008 0.005 4.243 94 1.239 2.991 0.010 4.240 95 1.228 3.000 0.004 4.231 96 1.247 2.977 0.011 4.234 97 1.244 2.952 0.011 4.207 98 1.246 2.956 0.011 4.213 99 1.244 2.961 0.010 4.216 100 1.245 2.948 0.011 4.204 101 1.248 2.946 0.011 4.205 102 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 0.154 111 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 0.150 0.006 0.000 0.156 115 0.154 0.006 0.000 0.160 116 0.156 0.006 0.000 0.162 117 0.155 0.006 0.000 0.162 -------------------------------------------------- tot 108.14 239.30 16.10 363.54 total amount of memory used by VASP MPI-rank0 426140. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12074. 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): 1093.968 User time (sec): 889.512 System time (sec): 204.455 Elapsed time (sec): 1094.322 Maximum memory used (kb): 950904. Average memory used (kb): N/A Minor page faults: 331516 Major page faults: 0 Voluntary context switches: 25182