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 22:18:07 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 1.63 45 1.63 35 1.64 78 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 0.349 0.537- 39 1.63 43 1.64 35 1.66 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 0.613- 94 1.62 39 1.62 51 1.63 99 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 55 1.63 59 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 47 1.65 76 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 0.660 0.654- 92 1.64 97 1.64 82 1.67 62 1.69 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 0.857 0.546- 90 1.64 82 1.66 88 1.69 86 1.72 29 0.964 0.390 0.651- 98 1.62 70 1.63 62 1.67 47 1.68 30 0.540 0.224 0.653- 95 1.61 78 1.63 96 1.66 76 1.68 31 0.610 0.495 0.721- 95 1.64 92 1.65 101 1.66 100 1.66 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 0.552- 3 1.64 7 1.66 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 0.352 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 0.193 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 0.896 0.232 0.658- 17 1.65 29 1.68 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 0.370 0.688 0.559- 14 1.61 10 1.63 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 1.63 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 0.870 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 0.928 0.544 0.678- 29 1.67 24 1.69 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 0.780 0.202 0.557- 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 0.438 0.515- 21 1.60 19 1.63 75 0.753 0.100 0.360- 15 1.62 16 1.62 76 0.665 0.105 0.653- 17 1.65 30 1.68 77 0.503 0.189 0.338- 15 1.62 2 1.62 78 0.391 0.151 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 0.720 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 0.880 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 0.687 0.908 0.519- 28 1.64 26 1.66 91 0.771 0.625 0.360- 22 1.61 23 1.62 92 0.667 0.582 0.665- 24 1.64 31 1.65 93 0.515 0.684 0.334- 22 1.62 9 1.62 94 0.401 0.615 0.672- 117 0.97 10 1.62 95 0.555 0.345 0.699- 30 1.61 31 1.64 96 0.541 0.278 0.586- 110 0.99 30 1.66 97 0.836 0.785 0.700- 112 0.97 24 1.64 98 0.121 0.368 0.672- 113 0.98 29 1.62 99 0.156 0.649 0.622- 114 0.98 10 1.64 100 0.739 0.453 0.764- 115 0.97 31 1.66 101 0.504 0.576 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 0.232 0.563- 96 0.99 111 0.080 0.017 0.619- 45 0.98 112 0.772 0.862 0.697- 97 0.97 113 0.147 0.272 0.674- 98 0.98 114 0.108 0.618 0.657- 99 0.98 115 0.813 0.519 0.767- 100 0.97 116 0.538 0.571 0.804- 101 0.97 117 0.369 0.664 0.705- 94 0.97 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.122708210 0.131003010 0.386224280 0.368377360 0.124901560 0.307360020 0.302570260 0.089772770 0.609298020 0.095087420 0.398446480 0.149884770 0.088083260 0.382900580 0.462775670 0.346126680 0.371788480 0.228837960 0.341291750 0.349412670 0.536847390 0.123513520 0.632127470 0.382182410 0.374270200 0.625197460 0.306870530 0.314818740 0.597313660 0.613479160 0.108174080 0.896961160 0.146791780 0.082945370 0.876932690 0.463772410 0.354278110 0.872692210 0.228703300 0.339641270 0.842299910 0.538523670 0.619453500 0.174138420 0.386938210 0.864124340 0.099851340 0.308409650 0.810335590 0.124259580 0.617710660 0.591324000 0.369948790 0.148746830 0.594677060 0.425628210 0.461194030 0.841559710 0.348496770 0.229695660 0.832754010 0.354212540 0.536250430 0.626832200 0.679764250 0.385354210 0.870521790 0.605568120 0.305283710 0.813316510 0.659739370 0.654112460 0.598630590 0.870474400 0.147809220 0.584697250 0.925820420 0.463434500 0.851657300 0.851248390 0.226644050 0.834858780 0.856713730 0.545500190 0.963617180 0.389608730 0.650777610 0.540074420 0.223560860 0.653191320 0.610073680 0.495354820 0.721121750 0.066130040 0.018159820 0.103561910 0.076044610 0.031678540 0.438698210 0.296016230 0.243699780 0.268624250 0.303904730 0.187891810 0.552402040 0.148959930 0.271619060 0.107811100 0.150729670 0.279512670 0.415199250 0.412716250 0.492519190 0.268101670 0.351882260 0.441522690 0.594856640 0.459728000 0.311865900 0.184301580 0.442987220 0.377876510 0.480870870 0.217261260 0.438449830 0.194616580 0.192517990 0.405983930 0.514215550 0.261885800 0.073200270 0.356510000 0.149934780 0.073644620 0.636977870 0.008559350 0.147641230 0.336342060 0.896316420 0.232387900 0.658296760 0.045334420 0.523278400 0.109925120 0.065445830 0.530034350 0.431482710 0.302869110 0.745098970 0.268447790 0.369651460 0.687961950 0.559390240 0.160348100 0.765560370 0.106869640 0.138591090 0.781232660 0.412340780 0.416300640 0.995190500 0.268515350 0.373190450 0.944548440 0.591672770 0.471145720 0.812345780 0.185809180 0.434386930 0.873184210 0.483853580 0.228066920 0.937925540 0.192387240 0.180707200 0.869529360 0.520026950 0.271629630 0.580313010 0.358637480 0.023275980 0.645250800 0.327201400 0.927631610 0.543548480 0.678285630 0.552519190 0.990758500 0.104730600 0.570096510 0.083205720 0.441717140 0.811984560 0.197861670 0.256706140 0.780174920 0.201625140 0.556583110 0.645046160 0.239771430 0.108493720 0.653363360 0.327638500 0.410428400 0.873631380 0.447835650 0.283775420 0.916153240 0.430325520 0.586263060 0.969670490 0.332269280 0.186112200 0.941009910 0.329442710 0.487342570 0.710819450 0.408258950 0.194766300 0.700839930 0.437557180 0.514620080 0.753356380 0.100451130 0.360046030 0.665381160 0.105038630 0.653217480 0.502812360 0.188906410 0.338139770 0.391306990 0.151358890 0.663061860 0.548751600 0.491951550 0.105937890 0.582420420 0.581976160 0.438287040 0.820709270 0.698640310 0.251647190 0.823243790 0.719525170 0.587389310 0.649162050 0.738819110 0.107729870 0.642995080 0.833674090 0.411149580 0.884119760 0.947563390 0.281791850 0.880224640 0.978986920 0.594748850 0.979658240 0.837571410 0.183084820 0.931205900 0.831550840 0.486226350 0.721326350 0.912488240 0.191851980 0.687434770 0.908252710 0.519369250 0.770772090 0.624976230 0.359995680 0.666986990 0.582004550 0.665247600 0.514737690 0.684396840 0.334435130 0.401498190 0.615400890 0.671926280 0.555434970 0.344824860 0.699314280 0.540749390 0.278029650 0.586234620 0.836018750 0.785444660 0.699921640 0.120527680 0.368436480 0.672268370 0.156468210 0.648984260 0.622471100 0.739126030 0.452659870 0.763578680 0.504396590 0.575682600 0.765237650 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 0.611502390 0.232041020 0.563072170 0.080273270 0.016604400 0.618697990 0.771954630 0.861628660 0.696919490 0.147016180 0.271529200 0.673554920 0.108348450 0.617868400 0.656694390 0.812674210 0.519142120 0.767007360 0.538415330 0.571423170 0.804149950 0.369435930 0.663951770 0.705341600 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 0.30257026 0.08977277 0.60929802 0.09508742 0.39844648 0.14988477 0.08808326 0.38290058 0.46277567 0.34612668 0.37178848 0.22883796 0.34129175 0.34941267 0.53684739 0.12351352 0.63212747 0.38218241 0.37427020 0.62519746 0.30687053 0.31481874 0.59731366 0.61347916 0.10817408 0.89696116 0.14679178 0.08294537 0.87693269 0.46377241 0.35427811 0.87269221 0.22870330 0.33964127 0.84229991 0.53852367 0.61945350 0.17413842 0.38693821 0.86412434 0.09985134 0.30840965 0.81033559 0.12425958 0.61771066 0.59132400 0.36994879 0.14874683 0.59467706 0.42562821 0.46119403 0.84155971 0.34849677 0.22969566 0.83275401 0.35421254 0.53625043 0.62683220 0.67976425 0.38535421 0.87052179 0.60556812 0.30528371 0.81331651 0.65973937 0.65411246 0.59863059 0.87047440 0.14780922 0.58469725 0.92582042 0.46343450 0.85165730 0.85124839 0.22664405 0.83485878 0.85671373 0.54550019 0.96361718 0.38960873 0.65077761 0.54007442 0.22356086 0.65319132 0.61007368 0.49535482 0.72112175 0.06613004 0.01815982 0.10356191 0.07604461 0.03167854 0.43869821 0.29601623 0.24369978 0.26862425 0.30390473 0.18789181 0.55240204 0.14895993 0.27161906 0.10781110 0.15072967 0.27951267 0.41519925 0.41271625 0.49251919 0.26810167 0.35188226 0.44152269 0.59485664 0.45972800 0.31186590 0.18430158 0.44298722 0.37787651 0.48087087 0.21726126 0.43844983 0.19461658 0.19251799 0.40598393 0.51421555 0.26188580 0.07320027 0.35651000 0.14993478 0.07364462 0.63697787 0.00855935 0.14764123 0.33634206 0.89631642 0.23238790 0.65829676 0.04533442 0.52327840 0.10992512 0.06544583 0.53003435 0.43148271 0.30286911 0.74509897 0.26844779 0.36965146 0.68796195 0.55939024 0.16034810 0.76556037 0.10686964 0.13859109 0.78123266 0.41234078 0.41630064 0.99519050 0.26851535 0.37319045 0.94454844 0.59167277 0.47114572 0.81234578 0.18580918 0.43438693 0.87318421 0.48385358 0.22806692 0.93792554 0.19238724 0.18070720 0.86952936 0.52002695 0.27162963 0.58031301 0.35863748 0.02327598 0.64525080 0.32720140 0.92763161 0.54354848 0.67828563 0.55251919 0.99075850 0.10473060 0.57009651 0.08320572 0.44171714 0.81198456 0.19786167 0.25670614 0.78017492 0.20162514 0.55658311 0.64504616 0.23977143 0.10849372 0.65336336 0.32763850 0.41042840 0.87363138 0.44783565 0.28377542 0.91615324 0.43032552 0.58626306 0.96967049 0.33226928 0.18611220 0.94100991 0.32944271 0.48734257 0.71081945 0.40825895 0.19476630 0.70083993 0.43755718 0.51462008 0.75335638 0.10045113 0.36004603 0.66538116 0.10503863 0.65321748 0.50281236 0.18890641 0.33813977 0.39130699 0.15135889 0.66306186 0.54875160 0.49195155 0.10593789 0.58242042 0.58197616 0.43828704 0.82070927 0.69864031 0.25164719 0.82324379 0.71952517 0.58738931 0.64916205 0.73881911 0.10772987 0.64299508 0.83367409 0.41114958 0.88411976 0.94756339 0.28179185 0.88022464 0.97898692 0.59474885 0.97965824 0.83757141 0.18308482 0.93120590 0.83155084 0.48622635 0.72132635 0.91248824 0.19185198 0.68743477 0.90825271 0.51936925 0.77077209 0.62497623 0.35999568 0.66698699 0.58200455 0.66524760 0.51473769 0.68439684 0.33443513 0.40149819 0.61540089 0.67192628 0.55543497 0.34482486 0.69931428 0.54074939 0.27802965 0.58623462 0.83601875 0.78544466 0.69992164 0.12052768 0.36843648 0.67226837 0.15646821 0.64898426 0.62247110 0.73912603 0.45265987 0.76357868 0.50439659 0.57568260 0.76523765 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 0.61150239 0.23204102 0.56307217 0.08027327 0.01660440 0.61869799 0.77195463 0.86162866 0.69691949 0.14701618 0.27152920 0.67355492 0.10834845 0.61786840 0.65669439 0.81267421 0.51914212 0.76700736 0.53841533 0.57142317 0.80414995 0.36943593 0.66395177 0.70534160 position of ions in cartesian coordinates (Angst): 1.19570806 1.27653525 9.04833884 3.58958688 1.21708077 7.20073219 2.94834144 0.87477460 14.27443904 0.92656225 3.88259000 3.51145243 0.85831147 3.73110578 10.84176031 3.37276913 3.62282592 5.36114250 3.32565603 3.40478887 12.57708886 1.20355526 6.15965235 8.95364720 3.64700860 6.09212411 7.18926458 3.06769454 5.82041544 14.37239345 1.05408285 8.74027657 3.43899085 0.80824623 8.54511275 10.86511161 3.45219927 8.50379216 5.35798773 3.30957322 8.20763986 12.61636021 6.03615313 1.69686049 9.06506456 8.42030409 0.97298341 7.22532259 7.89616930 1.21082511 14.47152768 5.76205028 3.60489939 3.48479313 5.79472357 4.14745748 10.80470615 8.20042711 3.39586405 5.38123642 8.11462155 3.45156034 12.56310347 6.10805354 6.62384038 9.02795512 8.48264289 5.90084954 7.15208907 7.92521633 6.42871154 15.32433740 5.83324803 8.48218111 3.46282711 5.69747711 9.02149044 10.85719517 8.29882126 8.29483671 5.30974428 8.13513111 8.34809273 12.77980389 9.38979416 3.79647214 15.24620960 5.26265797 2.17844856 15.30275722 5.94475316 4.82689588 16.89420960 0.64439227 0.17695510 2.42621529 0.74100301 0.30868583 10.27768128 2.88447687 2.37468864 6.29324297 2.96134494 1.83087792 12.94149822 1.45151323 2.64674304 2.52576395 1.46875814 2.72366090 9.72715517 4.02163921 4.79926459 6.28100013 3.42885334 4.30233838 13.93611101 4.47973674 3.03892113 4.31775844 4.31660923 3.68214963 11.26568886 2.11706324 4.27239545 4.55941496 1.87595690 3.95603733 12.04687736 2.55189904 0.71328685 8.35220220 1.46101248 0.71761674 14.92291371 0.08340505 1.43866339 7.87971415 8.73399402 2.26446206 15.42236584 0.44175310 5.09899218 2.57529054 0.63772511 5.16482432 10.10863886 2.95125353 7.26048280 6.28910892 3.60200211 6.70372139 13.10521554 1.56248320 7.45986522 2.50370773 1.35047593 7.61258103 9.66018784 4.05656665 9.69745469 6.29069169 3.63648717 9.20398225 13.86152032 4.59099466 7.91575723 4.35307801 4.23280525 8.50858636 11.33556684 2.22235705 9.13944660 4.50718669 1.76086878 8.47297233 12.18302498 2.64684604 5.65475567 8.40204412 0.22680860 6.28753028 7.66556969 9.03913925 5.29651032 15.89065869 5.38392379 9.65426787 2.45359498 5.55520282 0.81078316 10.34840781 7.91223739 1.92802743 6.01402930 7.60227408 1.96469988 13.03945099 6.28553620 2.33640954 2.54175615 6.36658166 3.19261439 9.61538522 8.51294373 4.36385388 6.64819973 8.92729034 4.19322957 13.73478337 9.44877955 3.23773819 4.36017707 9.16950169 3.21019519 11.41730578 6.92645218 3.97820585 4.56292255 6.82920855 4.26369718 12.05635456 7.34094564 0.97882796 8.43504318 6.48368695 1.02353002 15.30337009 4.89956454 1.84076451 7.92183033 3.81302053 1.47488946 15.53400108 5.34721119 4.79373333 2.48187899 5.67529095 5.67096194 10.26804852 7.99725375 6.80777475 5.89550984 8.02195093 7.01128350 13.76116879 6.32564275 7.19928983 2.52386092 6.26554982 8.12358711 9.63228079 8.61514586 9.23336089 6.60172929 8.57719056 9.53956182 13.93358574 9.54610338 8.16156384 4.28925258 9.07396828 8.10289748 11.39115534 7.02883478 8.89157741 4.49464679 6.69858438 8.85030505 12.16761659 7.51064989 6.08996838 8.43386359 6.49933467 5.67123858 15.58520789 5.01576877 6.66898182 7.83503921 3.91232684 5.99666320 15.74167387 5.41233609 3.36008378 16.38331117 5.26923510 2.70920988 13.73411708 8.14643423 7.65362411 16.39754021 1.17446028 3.59016296 15.74968825 1.52467631 6.32391030 14.58305374 7.20228056 4.41086262 17.88887697 4.91500178 5.60963547 17.92774279 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 5.95867497 2.26108195 13.19147462 0.78220843 0.16179859 14.49465853 7.52217294 8.39598538 16.32720680 1.43257270 2.64586741 15.77982913 1.05578197 6.02070741 15.38482603 7.91895756 5.05868694 17.96920299 5.24649127 5.56813022 18.83936770 3.59990192 6.46975851 16.52451730 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468 maximum and minimum number of plane-waves per node : 40468 40373 maximum number of plane-waves: 40468 maximum index in each direction: IXMAX= 15 IYMAX= 15 IZMAX= 38 IXMIN= -16 IYMIN= -16 IZMIN= -38 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 64 to avoid them WARNING: aliasing errors must be expected set NGY to 64 to avoid them WARNING: aliasing errors must be expected set NGZ to 160 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 426141. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12075. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1348 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) : 0.4237075E+04 (-0.2386376E+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 = 46091.59435408 -Hartree energ DENC = -76196.88955718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.99203047 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00830218 eigenvalues EBANDS = -1930.67341501 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4237.07502658 eV energy without entropy = 4237.08332876 energy(sigma->0) = 4237.07779397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3378 total energy-change (2. order) :-0.4667139E+04 (-0.4568506E+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 = 46091.59435408 -Hartree energ DENC = -76196.88955718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.99203047 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01146723 eigenvalues EBANDS = -6597.83202982 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.06381882 eV energy without entropy = -430.07528605 energy(sigma->0) = -430.06764123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5129673E+03 (-0.5108206E+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 = 46091.59435408 -Hartree energ DENC = -76196.88955718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.99203047 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18191413 eigenvalues EBANDS = -7110.96980002 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.03114213 eV energy without entropy = -943.21305626 energy(sigma->0) = -943.09178017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1216851E+02 (-0.1212368E+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 = 46091.59435408 -Hartree energ DENC = -76196.88955718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.99203047 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18556210 eigenvalues EBANDS = -7123.14196108 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.19965522 eV energy without entropy = -955.38521731 energy(sigma->0) = -955.26150925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.3987249E+00 (-0.3981906E+00) number of electron 560.0000453 magnetization augmentation part 51.8888270 magnetization Broyden mixing: rms(total) = 0.81259E+01 rms(broyden)= 0.81203E+01 rms(prec ) = 0.84385E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.59435408 -Hartree energ DENC = -76196.88955718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.99203047 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18534335 eigenvalues EBANDS = -7123.54046720 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.59838009 eV energy without entropy = -955.78372344 energy(sigma->0) = -955.66016120 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) : 0.1080178E+03 (-0.4716389E+02) number of electron 560.0000382 magnetization augmentation part 42.2502841 magnetization Broyden mixing: rms(total) = 0.37627E+01 rms(broyden)= 0.37604E+01 rms(prec ) = 0.37963E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1336 1.1336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.59435408 -Hartree energ DENC = -77522.45830720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.85168536 PAW double counting = 45901.66388234 -45505.03867601 entropy T*S EENTRO = 0.06337760 eigenvalues EBANDS = -5749.97402164 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.58053449 eV energy without entropy = -847.64391209 energy(sigma->0) = -847.60166035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3525 total energy-change (2. order) : 0.5849411E+00 (-0.1479439E+01) number of electron 560.0000381 magnetization augmentation part 41.5650616 magnetization Broyden mixing: rms(total) = 0.14778E+01 rms(broyden)= 0.14775E+01 rms(prec ) = 0.15074E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2857 1.2857 1.2857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.59435408 -Hartree energ DENC = -77741.11726340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.01023278 PAW double counting = 65510.95999245 -65114.01892229 entropy T*S EENTRO = 0.09469318 eigenvalues EBANDS = -5542.23585113 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.99559335 eV energy without entropy = -847.09028653 energy(sigma->0) = -847.02715774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.3299148E+00 (-0.1671050E+00) number of electron 560.0000385 magnetization augmentation part 41.7870483 magnetization Broyden mixing: rms(total) = 0.60364E+00 rms(broyden)= 0.60356E+00 rms(prec ) = 0.62361E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4917 1.0763 1.0763 2.3226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.59435408 -Hartree energ DENC = -77854.48013795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.06409101 PAW double counting = 75893.19834717 -75496.28100461 entropy T*S EENTRO = 0.03772606 eigenvalues EBANDS = -5432.51622525 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.66567851 eV energy without entropy = -846.70340457 energy(sigma->0) = -846.67825387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.6428321E-01 (-0.8054216E-01) number of electron 560.0000382 magnetization augmentation part 41.7060985 magnetization Broyden mixing: rms(total) = 0.15467E+00 rms(broyden)= 0.15441E+00 rms(prec ) = 0.16939E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3724 2.4843 1.1222 1.1222 0.7608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.59435408 -Hartree energ DENC = -77979.52155899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.23077463 PAW double counting = 82745.99849400 -82349.64462475 entropy T*S EENTRO = 0.03785609 eigenvalues EBANDS = -5312.01386134 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.60139530 eV energy without entropy = -846.63925139 energy(sigma->0) = -846.61401400 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3363 total energy-change (2. order) : 0.4953930E-01 (-0.1611071E-01) number of electron 560.0000382 magnetization augmentation part 41.6767817 magnetization Broyden mixing: rms(total) = 0.12794E+00 rms(broyden)= 0.12767E+00 rms(prec ) = 0.14613E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2474 2.4955 1.1702 1.1120 0.7296 0.7296 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.59435408 -Hartree energ DENC = -78007.73564622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.18989575 PAW double counting = 83220.16433146 -82823.82852926 entropy T*S EENTRO = 0.10063277 eigenvalues EBANDS = -5284.75406557 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.55185600 eV energy without entropy = -846.65248878 energy(sigma->0) = -846.58540026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.3652875E-01 (-0.1253725E-01) number of electron 560.0000383 magnetization augmentation part 41.6798468 magnetization Broyden mixing: rms(total) = 0.95609E-01 rms(broyden)= 0.95250E-01 rms(prec ) = 0.10835E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1570 2.5403 1.2011 1.1133 0.7881 0.7881 0.5114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.59435408 -Hartree energ DENC = -78012.14338944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.29971492 PAW double counting = 83068.71968224 -82672.34036331 entropy T*S EENTRO = 0.13372033 eigenvalues EBANDS = -5280.49621708 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51532726 eV energy without entropy = -846.64904759 energy(sigma->0) = -846.55990070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3516 total energy-change (2. order) : 0.4603111E-03 (-0.1184269E-01) number of electron 560.0000382 magnetization augmentation part 41.6771724 magnetization Broyden mixing: rms(total) = 0.71675E-01 rms(broyden)= 0.71287E-01 rms(prec ) = 0.90888E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1606 2.5315 1.6440 0.9871 0.9871 0.8065 0.8065 0.3616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.59435408 -Hartree energ DENC = -78023.63156204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.48544520 PAW double counting = 83036.61164018 -82640.20191826 entropy T*S EENTRO = 0.13363337 eigenvalues EBANDS = -5269.22363047 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51486695 eV energy without entropy = -846.64850032 energy(sigma->0) = -846.55941140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.6084087E-02 (-0.1011977E-01) number of electron 560.0000382 magnetization augmentation part 41.6769252 magnetization Broyden mixing: rms(total) = 0.86456E-01 rms(broyden)= 0.85878E-01 rms(prec ) = 0.10483E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0324 2.5520 1.5056 1.0348 0.8447 0.8447 0.7711 0.4623 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.59435408 -Hartree energ DENC = -78035.64423831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.62421020 PAW double counting = 82765.02639555 -82368.56124524 entropy T*S EENTRO = 0.14119891 eigenvalues EBANDS = -5257.40662904 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50878286 eV energy without entropy = -846.64998177 energy(sigma->0) = -846.55584916 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3516 total energy-change (2. order) : 0.8293803E-02 (-0.3203890E-02) number of electron 560.0000382 magnetization augmentation part 41.6738183 magnetization Broyden mixing: rms(total) = 0.31570E-01 rms(broyden)= 0.31096E-01 rms(prec ) = 0.42644E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0840 2.5332 2.1269 0.9963 0.9963 0.8170 0.8170 0.6027 0.6027 0.2638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.59435408 -Hartree energ DENC = -78038.39124495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.64546816 PAW double counting = 82783.78448747 -82387.31793124 entropy T*S EENTRO = 0.14217024 eigenvalues EBANDS = -5254.67496381 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50048906 eV energy without entropy = -846.64265930 energy(sigma->0) = -846.54787914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) : 0.1568329E-02 (-0.1481412E-02) number of electron 560.0000383 magnetization augmentation part 41.6754536 magnetization Broyden mixing: rms(total) = 0.35107E-01 rms(broyden)= 0.34922E-01 rms(prec ) = 0.47337E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0781 2.4532 2.4532 1.0364 1.0364 0.9358 0.9358 0.7185 0.4826 0.4826 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.59435408 -Hartree energ DENC = -78053.80434513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74937874 PAW double counting = 82535.63884046 -82139.10891856 entropy T*S EENTRO = 0.14489381 eigenvalues EBANDS = -5239.43029513 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49892073 eV energy without entropy = -846.64381454 energy(sigma->0) = -846.54721867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.1521612E-02 (-0.9924211E-03) number of electron 560.0000382 magnetization augmentation part 41.6744029 magnetization Broyden mixing: rms(total) = 0.23725E-01 rms(broyden)= 0.23650E-01 rms(prec ) = 0.32666E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0822 2.5592 2.5592 0.9913 0.9913 1.0795 1.0795 0.8379 0.5316 0.5316 0.4916 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.59435408 -Hartree energ DENC = -78062.75437933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79405377 PAW double counting = 82464.42945280 -82067.87899661 entropy T*S EENTRO = 0.14771280 eigenvalues EBANDS = -5230.54676763 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49739912 eV energy without entropy = -846.64511192 energy(sigma->0) = -846.54663672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.6104524E-03 (-0.5049714E-03) number of electron 560.0000382 magnetization augmentation part 41.6757967 magnetization Broyden mixing: rms(total) = 0.18677E-01 rms(broyden)= 0.18533E-01 rms(prec ) = 0.24647E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0618 2.5687 2.5687 1.0689 1.0689 1.0925 1.0925 0.8024 0.8024 0.5095 0.5095 0.4075 0.2509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.59435408 -Hartree energ DENC = -78071.35760444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83444402 PAW double counting = 82433.38627796 -82036.81918446 entropy T*S EENTRO = 0.14743675 eigenvalues EBANDS = -5222.00090447 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49800957 eV energy without entropy = -846.64544632 energy(sigma->0) = -846.54715515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3291 total energy-change (2. order) :-0.1429512E-02 (-0.4018153E-03) number of electron 560.0000382 magnetization augmentation part 41.6749216 magnetization Broyden mixing: rms(total) = 0.14419E-01 rms(broyden)= 0.14265E-01 rms(prec ) = 0.19052E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0956 3.0106 2.5869 1.4329 1.0396 1.0396 1.0978 0.9003 0.9003 0.5977 0.5287 0.5287 0.2513 0.3284 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.59435408 -Hartree energ DENC = -78077.87225187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85254261 PAW double counting = 82445.58010486 -82049.01065465 entropy T*S EENTRO = 0.14941402 eigenvalues EBANDS = -5215.51011912 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49943908 eV energy without entropy = -846.64885311 energy(sigma->0) = -846.54924376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3030 total energy-change (2. order) :-0.2841448E-02 (-0.1696403E-03) number of electron 560.0000382 magnetization augmentation part 41.6746746 magnetization Broyden mixing: rms(total) = 0.83394E-02 rms(broyden)= 0.83035E-02 rms(prec ) = 0.11964E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1439 3.4603 2.5951 1.9343 0.9761 0.9761 1.0608 1.0527 1.0527 0.6358 0.6358 0.5225 0.5225 0.2511 0.3385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.59435408 -Hartree energ DENC = -78087.16489394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89221423 PAW double counting = 82442.96220953 -82046.38437901 entropy T*S EENTRO = 0.15004770 eigenvalues EBANDS = -5206.26900410 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50228053 eV energy without entropy = -846.65232823 energy(sigma->0) = -846.55229643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.3199197E-02 (-0.1046444E-03) number of electron 560.0000382 magnetization augmentation part 41.6740954 magnetization Broyden mixing: rms(total) = 0.56035E-02 rms(broyden)= 0.55725E-02 rms(prec ) = 0.74235E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1705 3.9898 2.5900 2.2488 1.0409 1.0409 1.0213 1.0213 0.9864 0.7344 0.7344 0.5209 0.5209 0.5244 0.2511 0.3324 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.59435408 -Hartree energ DENC = -78093.76983814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91091356 PAW double counting = 82468.33448109 -82071.75894487 entropy T*S EENTRO = 0.15079022 eigenvalues EBANDS = -5199.68440665 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50547973 eV energy without entropy = -846.65626994 energy(sigma->0) = -846.55574313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.2143972E-02 (-0.4266899E-04) number of electron 560.0000382 magnetization augmentation part 41.6737851 magnetization Broyden mixing: rms(total) = 0.61048E-02 rms(broyden)= 0.60851E-02 rms(prec ) = 0.76843E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2146 4.7649 2.6054 2.2299 1.2049 1.2049 1.1009 0.9606 0.9606 0.8036 0.8036 0.5314 0.5314 0.5724 0.5724 0.2511 0.3362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.59435408 -Hartree energ DENC = -78097.47300907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91884597 PAW double counting = 82486.70107219 -82090.12842665 entropy T*S EENTRO = 0.15101840 eigenvalues EBANDS = -5195.98864960 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50762370 eV energy without entropy = -846.65864210 energy(sigma->0) = -846.55796317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.1553388E-02 (-0.2120299E-04) number of electron 560.0000382 magnetization augmentation part 41.6736944 magnetization Broyden mixing: rms(total) = 0.21476E-02 rms(broyden)= 0.20961E-02 rms(prec ) = 0.28938E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2834 5.7226 2.6588 2.3749 1.6215 1.0261 1.0261 1.0482 1.0482 0.8707 0.8707 0.5326 0.5326 0.6471 0.6471 0.6044 0.2511 0.3358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.59435408 -Hartree energ DENC = -78099.96337628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92260002 PAW double counting = 82491.00923091 -82094.43815304 entropy T*S EENTRO = 0.15117127 eigenvalues EBANDS = -5193.50217503 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50917709 eV energy without entropy = -846.66034836 energy(sigma->0) = -846.55956751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2967 total energy-change (2. order) :-0.8612417E-03 (-0.9619246E-05) number of electron 560.0000382 magnetization augmentation part 41.6734843 magnetization Broyden mixing: rms(total) = 0.18490E-02 rms(broyden)= 0.18395E-02 rms(prec ) = 0.22612E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3180 6.2194 2.8463 2.5473 1.5591 1.2671 1.2671 0.9543 0.9543 1.0540 0.7925 0.7925 0.5335 0.5335 0.6043 0.6043 0.6087 0.2511 0.3356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.59435408 -Hartree energ DENC = -78100.98361447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92190006 PAW double counting = 82495.86497004 -82099.29570766 entropy T*S EENTRO = 0.15086676 eigenvalues EBANDS = -5192.47997813 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51003833 eV energy without entropy = -846.66090508 energy(sigma->0) = -846.56032725 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2544 total energy-change (2. order) :-0.5035788E-03 (-0.5949891E-05) number of electron 560.0000382 magnetization augmentation part 41.6736652 magnetization Broyden mixing: rms(total) = 0.16533E-02 rms(broyden)= 0.16397E-02 rms(prec ) = 0.20205E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3381 6.5958 2.9456 2.5598 2.0453 1.1487 1.1487 0.9998 0.9998 1.0663 0.8352 0.8352 0.7178 0.7178 0.5327 0.5327 0.5785 0.5785 0.2511 0.3356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.59435408 -Hartree energ DENC = -78101.48777783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91908825 PAW double counting = 82499.81758871 -82103.24905369 entropy T*S EENTRO = 0.15081017 eigenvalues EBANDS = -5191.97272258 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51054191 eV energy without entropy = -846.66135207 energy(sigma->0) = -846.56081196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.1967859E-03 (-0.2238737E-05) number of electron 560.0000382 magnetization augmentation part 41.6736911 magnetization Broyden mixing: rms(total) = 0.73087E-03 rms(broyden)= 0.72530E-03 rms(prec ) = 0.91242E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3608 7.0277 3.0027 2.5186 1.9993 1.5263 1.1192 1.1192 1.1000 1.1000 0.9123 0.9123 0.7112 0.7112 0.6259 0.6259 0.5332 0.5332 0.5516 0.2511 0.3356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.59435408 -Hartree energ DENC = -78101.65044054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91893816 PAW double counting = 82497.46741629 -82100.89896581 entropy T*S EENTRO = 0.15079607 eigenvalues EBANDS = -5191.81000793 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51073869 eV energy without entropy = -846.66153477 energy(sigma->0) = -846.56100405 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.1311425E-03 (-0.1222374E-05) number of electron 560.0000382 magnetization augmentation part 41.6736899 magnetization Broyden mixing: rms(total) = 0.74969E-03 rms(broyden)= 0.74711E-03 rms(prec ) = 0.87349E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3987 7.3512 3.3127 2.5473 2.1885 2.1885 1.0555 1.0555 1.0466 1.0466 0.8582 0.8582 0.8652 0.8652 0.6921 0.6921 0.5303 0.5303 0.5509 0.5509 0.2511 0.3356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.59435408 -Hartree energ DENC = -78101.76059936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91890754 PAW double counting = 82495.95012589 -82099.38162365 entropy T*S EENTRO = 0.15079005 eigenvalues EBANDS = -5191.69999539 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51086983 eV energy without entropy = -846.66165989 energy(sigma->0) = -846.56113319 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) :-0.8557384E-04 (-0.7401038E-06) number of electron 560.0000382 magnetization augmentation part 41.6736985 magnetization Broyden mixing: rms(total) = 0.41474E-03 rms(broyden)= 0.41084E-03 rms(prec ) = 0.48836E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4302 7.7644 3.7243 2.6037 2.6037 1.8034 1.1633 1.1633 1.0439 1.0439 1.0328 0.8790 0.8790 0.8150 0.8150 0.6899 0.6899 0.5308 0.5308 0.5513 0.5513 0.2511 0.3356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.59435408 -Hartree energ DENC = -78101.81435266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91877176 PAW double counting = 82495.17662686 -82098.60797991 entropy T*S EENTRO = 0.15074367 eigenvalues EBANDS = -5191.64629019 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51095541 eV energy without entropy = -846.66169907 energy(sigma->0) = -846.56120330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.2954636E-04 (-0.3524830E-06) number of electron 560.0000382 magnetization augmentation part 41.6736837 magnetization Broyden mixing: rms(total) = 0.22428E-03 rms(broyden)= 0.22329E-03 rms(prec ) = 0.27131E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4310 7.8150 3.9190 2.5964 2.5964 1.8927 1.2318 1.2202 1.2202 1.0491 1.0491 0.8573 0.8573 0.8746 0.7732 0.7732 0.7193 0.7193 0.5308 0.5308 0.5506 0.5506 0.2511 0.3356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.59435408 -Hartree energ DENC = -78101.82537904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91906557 PAW double counting = 82494.24087543 -82097.67211190 entropy T*S EENTRO = 0.15069147 eigenvalues EBANDS = -5191.63565154 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51098496 eV energy without entropy = -846.66167642 energy(sigma->0) = -846.56121544 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1950 total energy-change (2. order) :-0.1115802E-04 (-0.1681362E-06) number of electron 560.0000382 magnetization augmentation part 41.6736852 magnetization Broyden mixing: rms(total) = 0.15263E-03 rms(broyden)= 0.15155E-03 rms(prec ) = 0.17603E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4363 7.8517 4.1529 2.6484 2.6484 2.3161 1.3870 1.0242 1.0242 1.1346 1.1346 0.8623 0.8623 0.9424 0.8131 0.8131 0.7316 0.6887 0.6887 0.5307 0.5307 0.5496 0.5496 0.2511 0.3356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.59435408 -Hartree energ DENC = -78101.81477130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91912584 PAW double counting = 82494.49975557 -82097.93090999 entropy T*S EENTRO = 0.15064904 eigenvalues EBANDS = -5191.64637035 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51099611 eV energy without entropy = -846.66164516 energy(sigma->0) = -846.56121246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.4579560E-05 (-0.6793620E-07) number of electron 560.0000382 magnetization augmentation part 41.6736852 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46091.59435408 -Hartree energ DENC = -78101.80970665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91921374 PAW double counting = 82494.56568529 -82097.99678905 entropy T*S EENTRO = 0.15063147 eigenvalues EBANDS = -5191.65156056 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51100069 eV energy without entropy = -846.66163217 energy(sigma->0) = -846.56121118 -------------------------------------------------------------------------------------------------------- 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 -90.0965 2 -90.1126 3 -90.1399 4 -89.9217 5 -89.9572 6 -90.1070 7 -90.2599 8 -90.0497 9 -90.0645 10 -89.6196 11 -89.9213 12 -90.2159 13 -90.1043 14 -90.0082 15 -90.2180 16 -90.0750 17 -90.9606 18 -89.9252 19 -90.1878 20 -90.0764 21 -90.2585 22 -90.0061 23 -89.9992 24 -90.5288 25 -89.9264 26 -90.3174 27 -90.0878 28 -91.0897 29 -90.6165 30 -90.4423 31 -90.1851 32 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-.632E+01 -.541E+01 -.813E+00 -.107E-04 -.112E-03 -.226E-04 -.105E+02 -.115E+02 -.196E+03 0.132E+02 0.112E+02 0.204E+03 -.265E+01 0.240E+00 -.789E+01 -.455E-04 -.761E-04 -.148E-03 0.436E+02 -.678E+02 -.207E+03 -.461E+02 0.719E+02 0.214E+03 0.249E+01 -.406E+01 -.705E+01 0.338E-04 -.834E-04 -.173E-04 ----------------------------------------------------------------------------------------------- -.934E+02 -.795E+02 0.503E+02 0.121E-12 0.355E-12 -.142E-12 0.934E+02 0.795E+02 -.502E+02 -.453E-04 -.248E-02 0.255E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.19571 1.27654 9.04834 -0.046448 0.008750 0.038536 3.58959 1.21708 7.20073 -0.056669 -0.049232 0.029000 2.94834 0.87477 14.27444 0.077886 -0.102779 -0.014371 0.92656 3.88259 3.51145 -0.024259 -0.002411 0.087003 0.85831 3.73111 10.84176 -0.253721 0.298367 -0.705263 3.37277 3.62283 5.36114 0.019196 0.009657 0.079494 3.32566 3.40479 12.57709 0.026810 0.006102 0.090585 1.20356 6.15965 8.95365 -0.040093 -0.154733 0.103426 3.64701 6.09212 7.18926 0.041991 0.020770 0.114142 3.06769 5.82042 14.37239 -0.114924 -0.038190 -0.157490 1.05408 8.74028 3.43899 0.016844 0.001711 0.096654 0.80825 8.54511 10.86511 0.205829 0.003652 -0.047831 3.45220 8.50379 5.35799 -0.001358 -0.043844 0.101096 3.30957 8.20764 12.61636 -0.067633 -0.015250 -0.003328 6.03615 1.69686 9.06506 0.062941 -0.095415 -0.211502 8.42030 0.97298 7.22532 0.064079 0.002908 0.006805 7.89617 1.21083 14.47153 -0.109359 -0.017037 -0.006609 5.76205 3.60490 3.48479 0.010687 0.020314 0.084371 5.79472 4.14746 10.80471 -0.173715 0.895267 -0.299671 8.20043 3.39586 5.38124 0.032870 -0.004355 0.100588 8.11462 3.45156 12.56310 -0.035089 -0.042223 -0.017019 6.10805 6.62384 9.02796 -0.058645 -0.060808 0.127069 8.48264 5.90085 7.15209 -0.018380 0.033461 0.095691 7.92522 6.42871 15.32434 0.065181 -0.010685 -0.104797 5.83325 8.48218 3.46283 -0.001924 0.013942 0.091573 5.69748 9.02149 10.85720 0.330978 -0.658636 0.486663 8.29882 8.29484 5.30974 0.010598 -0.017251 0.130037 8.13513 8.34809 12.77980 -0.111644 -0.054462 0.006972 9.38979 3.79647 15.24621 0.003822 0.035672 0.022027 5.26266 2.17845 15.30276 0.043830 -0.106230 -0.070336 5.94475 4.82690 16.89421 0.132805 -0.258852 -0.094285 0.64439 0.17696 2.42622 -0.011005 -0.008927 -0.034033 0.74100 0.30869 10.27768 -0.128765 0.038120 -0.134933 2.88448 2.37469 6.29324 -0.006195 0.042805 -0.023815 2.96134 1.83088 12.94150 0.029498 0.052691 -0.034340 1.45151 2.64674 2.52576 0.006023 0.007247 -0.042923 1.46876 2.72366 9.72716 -0.027621 -0.083034 -0.050850 4.02164 4.79926 6.28100 0.007698 -0.112877 -0.062928 3.42885 4.30234 13.93611 -0.016825 -0.011358 0.005033 4.47974 3.03892 4.31776 0.057758 -0.021494 -0.053944 4.31661 3.68215 11.26569 -0.481296 -0.682963 1.259861 2.11706 4.27240 4.55941 -0.073644 0.018793 -0.057646 1.87596 3.95604 12.04688 0.006539 -0.006625 0.012388 2.55190 0.71329 8.35220 0.038508 0.002387 -0.028585 1.46101 0.71762 14.92291 -0.023108 0.024149 0.016593 0.08341 1.43866 7.87971 -0.018109 0.030375 -0.044336 8.73399 2.26446 15.42237 0.016320 0.050241 0.039819 0.44175 5.09899 2.57529 0.004455 -0.002069 -0.020457 0.63773 5.16482 10.10864 -0.231848 0.113505 -0.333145 2.95125 7.26048 6.28911 -0.025656 0.084801 -0.071690 3.60200 6.70372 13.10522 0.017061 -0.033567 0.003919 1.56248 7.45987 2.50371 0.002029 -0.013231 -0.035375 1.35048 7.61258 9.66019 -0.022593 0.091970 0.085322 4.05657 9.69745 6.29069 0.016331 -0.063608 -0.046397 3.63649 9.20398 13.86152 -0.024067 0.070076 0.075842 4.59099 7.91576 4.35308 0.064154 0.008323 -0.047687 4.23281 8.50859 11.33557 0.391681 0.269327 -0.519956 2.22236 9.13945 4.50719 -0.071065 0.020933 -0.059832 1.76087 8.47297 12.18302 0.011269 0.020925 -0.023119 2.64685 5.65476 8.40204 0.016853 0.021409 -0.053278 0.22681 6.28753 7.66557 0.010714 0.046903 -0.051826 9.03914 5.29651 15.89066 -0.080443 0.072065 -0.011621 5.38392 9.65427 2.45359 0.028697 -0.018804 -0.030630 5.55520 0.81078 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0.95210 1.12076 2.52247 -0.000983 -0.003873 0.005177 1.89314 2.93082 1.70904 0.006735 -0.012026 0.018638 0.88183 5.99330 2.57623 -0.000573 -0.007737 0.010596 1.99364 7.70856 1.66965 0.001012 -0.009624 0.034221 5.71907 0.84666 2.54068 0.000992 -0.013036 -0.012491 6.66177 2.60193 1.68657 0.001584 -0.006207 0.023548 5.72170 5.71592 2.54705 0.005339 -0.006486 0.008058 6.71525 7.45201 1.67072 0.007691 -0.012503 0.030587 5.95867 2.26108 13.19147 -0.005136 0.050934 0.017502 0.78221 0.16180 14.49466 -0.042568 -0.029951 -0.026125 7.52217 8.39599 16.32721 0.036915 0.029762 0.030653 1.43257 2.64587 15.77983 0.040607 -0.008131 0.009155 1.05578 6.02071 15.38483 -0.034814 0.022973 -0.037201 7.91896 5.05869 17.96920 0.136837 0.005082 -0.005921 5.24649 5.56813 18.83937 0.045473 -0.051433 0.050215 3.59990 6.46976 16.52452 -0.059614 0.047465 0.046412 ----------------------------------------------------------------------------------- total drift: 0.025495 -0.036360 0.085915 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.5110006927 eV energy without entropy= -846.6616321661 energy(sigma->0) = -846.56121118 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.630 0.984 0.501 2.115 4 0.627 0.982 0.504 2.113 5 0.624 0.998 0.532 2.154 6 0.619 0.975 0.509 2.103 7 0.607 0.931 0.475 2.013 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.632 0.996 0.510 2.138 11 0.627 0.983 0.505 2.115 12 0.621 0.984 0.518 2.123 13 0.619 0.974 0.508 2.102 14 0.628 1.002 0.530 2.161 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.948 0.473 2.041 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.520 2.130 20 0.617 0.981 0.520 2.118 21 0.636 1.032 0.557 2.225 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.617 0.931 0.456 2.004 25 0.629 0.983 0.501 2.112 26 0.616 0.968 0.504 2.087 27 0.617 0.981 0.519 2.116 28 0.597 0.882 0.424 1.903 29 0.623 0.954 0.472 2.049 30 0.623 0.967 0.488 2.078 31 0.618 0.942 0.466 2.026 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 2.973 0.006 4.216 36 1.238 2.972 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.232 2.996 0.005 4.234 39 1.238 2.998 0.006 4.242 40 1.235 2.990 0.006 4.230 41 1.234 2.979 0.005 4.218 42 1.234 2.991 0.005 4.230 43 1.239 3.005 0.006 4.249 44 1.235 2.992 0.006 4.232 45 1.239 2.971 0.010 4.220 46 1.230 3.006 0.005 4.241 47 1.236 2.961 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 2.993 0.006 4.238 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 2.984 0.007 4.231 56 1.235 2.990 0.006 4.231 57 1.232 3.008 0.005 4.245 58 1.234 2.992 0.005 4.231 59 1.234 2.996 0.005 4.235 60 1.235 2.990 0.006 4.231 61 1.233 3.001 0.005 4.240 62 1.241 2.951 0.006 4.198 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 2.988 0.007 4.237 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 2.999 0.007 4.247 71 1.230 3.005 0.005 4.240 72 1.233 3.021 0.006 4.259 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 2.950 0.006 4.197 77 1.231 3.006 0.005 4.241 78 1.242 2.972 0.007 4.222 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 2.961 0.004 4.193 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 2.948 0.005 4.186 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 2.982 0.004 4.215 91 1.231 3.009 0.005 4.245 92 1.239 2.971 0.006 4.217 93 1.230 3.008 0.005 4.243 94 1.240 2.989 0.010 4.239 95 1.228 3.000 0.004 4.232 96 1.247 2.975 0.010 4.232 97 1.244 2.952 0.011 4.207 98 1.246 2.956 0.011 4.214 99 1.245 2.959 0.010 4.214 100 1.244 2.956 0.011 4.211 101 1.247 2.950 0.011 4.208 102 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 0.155 0.006 0.000 0.161 117 0.152 0.006 0.000 0.158 -------------------------------------------------- tot 108.14 239.31 16.11 363.55 total amount of memory used by VASP MPI-rank0 426141. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12075. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1066.266 User time (sec): 858.566 System time (sec): 207.700 Elapsed time (sec): 1066.745 Maximum memory used (kb): 949188. Average memory used (kb): N/A Minor page faults: 316385 Major page faults: 0 Voluntary context switches: 25478