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 23:43:12 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 0.349 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- 39 1.62 94 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 0.538- 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 1.65 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 0.660 0.654- 92 1.63 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 0.857 0.545- 90 1.64 82 1.66 88 1.70 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 0.223 0.653- 95 1.61 78 1.63 96 1.65 76 1.68 31 0.611 0.495 0.721- 95 1.64 92 1.66 100 1.66 101 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 0.441 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 0.233 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 0.369 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 1.62 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 0.870 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 0.927 0.544 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 0.780 0.202 0.557- 21 1.64 17 1.65 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 0.152 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 1.70 89 0.721 0.912 0.192- 27 1.62 25 1.63 90 0.688 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 0.583 0.665- 24 1.63 31 1.66 93 0.515 0.684 0.334- 22 1.62 9 1.62 94 0.402 0.616 0.672- 117 0.96 10 1.62 95 0.555 0.345 0.699- 30 1.61 31 1.64 96 0.541 0.278 0.586- 110 0.98 30 1.65 97 0.836 0.786 0.700- 112 0.97 24 1.64 98 0.121 0.369 0.672- 113 0.98 29 1.62 99 0.156 0.649 0.622- 114 0.98 10 1.64 100 0.740 0.453 0.764- 115 0.97 31 1.66 101 0.504 0.575 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 0.611 0.232 0.563- 96 0.98 111 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 0.539 0.571 0.804- 101 0.97 117 0.369 0.663 0.705- 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 0.302655850 0.089578190 0.609273340 0.095087420 0.398446480 0.149884770 0.088083260 0.382900580 0.462775670 0.346126680 0.371788480 0.228837960 0.341475880 0.349388070 0.536838850 0.123513520 0.632127470 0.382182410 0.374270200 0.625197460 0.306870530 0.314651790 0.597278580 0.613361260 0.108174080 0.896961160 0.146791780 0.082945370 0.876932690 0.463772410 0.354278110 0.872692210 0.228703300 0.339515730 0.842303810 0.538490060 0.619453500 0.174138420 0.386938210 0.864124340 0.099851340 0.308409650 0.810065440 0.124329990 0.617755880 0.591324000 0.369948790 0.148746830 0.594677060 0.425628210 0.461194030 0.841559710 0.348496770 0.229695660 0.832712970 0.354213770 0.536244650 0.626832200 0.679764250 0.385354210 0.870521790 0.605568120 0.305283710 0.813422250 0.660004340 0.654095780 0.598630590 0.870474400 0.147809220 0.584697250 0.925820420 0.463434500 0.851657300 0.851248390 0.226644050 0.834649620 0.856818510 0.545491910 0.963682360 0.389787630 0.650762660 0.539960980 0.223485990 0.653149890 0.610605320 0.494860760 0.721174180 0.066130040 0.018159820 0.103561910 0.076044610 0.031678540 0.438698210 0.296016230 0.243699780 0.268624250 0.303949970 0.187955520 0.552330600 0.148959930 0.271619060 0.107811100 0.150729670 0.279512670 0.415199250 0.412716250 0.492519190 0.268101670 0.351677500 0.441334090 0.594892670 0.459728000 0.311865900 0.184301580 0.442987220 0.377876510 0.480870870 0.217261260 0.438449830 0.194616580 0.192541470 0.405907400 0.514236590 0.261885800 0.073200270 0.356510000 0.149815140 0.073625350 0.636967330 0.008559350 0.147641230 0.336342060 0.896226700 0.232606070 0.658356040 0.045334420 0.523278400 0.109925120 0.065445830 0.530034350 0.431482710 0.302869110 0.745098970 0.268447790 0.369358130 0.687830230 0.559322920 0.160348100 0.765560370 0.106869640 0.138591090 0.781232660 0.412340780 0.416300640 0.995190500 0.268515350 0.373151980 0.944523240 0.591762090 0.471145720 0.812345780 0.185809180 0.434386930 0.873184210 0.483853580 0.228066920 0.937925540 0.192387240 0.180729100 0.869827980 0.520037810 0.271629630 0.580313010 0.358637480 0.023275980 0.645250800 0.327201400 0.927396790 0.543740040 0.678286220 0.552519190 0.990758500 0.104730600 0.570096510 0.083205720 0.441717140 0.811984560 0.197861670 0.256706140 0.780079160 0.201861670 0.556620610 0.645046160 0.239771430 0.108493720 0.653363360 0.327638500 0.410428400 0.873631380 0.447835650 0.283775420 0.916030230 0.430435640 0.586248570 0.969670490 0.332269280 0.186112200 0.941009910 0.329442710 0.487342570 0.710819450 0.408258950 0.194766300 0.700828340 0.437585160 0.514621450 0.753356380 0.100451130 0.360046030 0.665164160 0.105350940 0.653238900 0.502812360 0.188906410 0.338139770 0.391135330 0.151594200 0.663038250 0.548751600 0.491951550 0.105937890 0.582420420 0.581976160 0.438287040 0.820709270 0.698640310 0.251647190 0.823288590 0.719573070 0.587399780 0.649162050 0.738819110 0.107729870 0.642995080 0.833674090 0.411149580 0.884119760 0.947563390 0.281791850 0.880326290 0.979092990 0.594769620 0.979658240 0.837571410 0.183084820 0.931205900 0.831550840 0.486226350 0.721326350 0.912488240 0.191851980 0.687520070 0.908247790 0.519378900 0.770772090 0.624976230 0.359995680 0.667080910 0.582572770 0.665409040 0.514737690 0.684396840 0.334435130 0.401502510 0.615565270 0.671917160 0.555286660 0.345076750 0.699320790 0.540588600 0.278108960 0.586274620 0.836249220 0.785572710 0.699970330 0.120533380 0.368564450 0.672293880 0.156348910 0.648967770 0.622439490 0.739704850 0.452747270 0.763720870 0.504228070 0.575382500 0.765236080 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 0.611378040 0.232320140 0.563129190 0.080056700 0.016525420 0.618687060 0.772326720 0.861851010 0.697078360 0.147187330 0.271735530 0.673585190 0.108140540 0.617981010 0.656662260 0.813114590 0.519463670 0.766911600 0.538523210 0.571278380 0.803998380 0.369361650 0.663218370 0.705111210 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 0.30265585 0.08957819 0.60927334 0.09508742 0.39844648 0.14988477 0.08808326 0.38290058 0.46277567 0.34612668 0.37178848 0.22883796 0.34147588 0.34938807 0.53683885 0.12351352 0.63212747 0.38218241 0.37427020 0.62519746 0.30687053 0.31465179 0.59727858 0.61336126 0.10817408 0.89696116 0.14679178 0.08294537 0.87693269 0.46377241 0.35427811 0.87269221 0.22870330 0.33951573 0.84230381 0.53849006 0.61945350 0.17413842 0.38693821 0.86412434 0.09985134 0.30840965 0.81006544 0.12432999 0.61775588 0.59132400 0.36994879 0.14874683 0.59467706 0.42562821 0.46119403 0.84155971 0.34849677 0.22969566 0.83271297 0.35421377 0.53624465 0.62683220 0.67976425 0.38535421 0.87052179 0.60556812 0.30528371 0.81342225 0.66000434 0.65409578 0.59863059 0.87047440 0.14780922 0.58469725 0.92582042 0.46343450 0.85165730 0.85124839 0.22664405 0.83464962 0.85681851 0.54549191 0.96368236 0.38978763 0.65076266 0.53996098 0.22348599 0.65314989 0.61060532 0.49486076 0.72117418 0.06613004 0.01815982 0.10356191 0.07604461 0.03167854 0.43869821 0.29601623 0.24369978 0.26862425 0.30394997 0.18795552 0.55233060 0.14895993 0.27161906 0.10781110 0.15072967 0.27951267 0.41519925 0.41271625 0.49251919 0.26810167 0.35167750 0.44133409 0.59489267 0.45972800 0.31186590 0.18430158 0.44298722 0.37787651 0.48087087 0.21726126 0.43844983 0.19461658 0.19254147 0.40590740 0.51423659 0.26188580 0.07320027 0.35651000 0.14981514 0.07362535 0.63696733 0.00855935 0.14764123 0.33634206 0.89622670 0.23260607 0.65835604 0.04533442 0.52327840 0.10992512 0.06544583 0.53003435 0.43148271 0.30286911 0.74509897 0.26844779 0.36935813 0.68783023 0.55932292 0.16034810 0.76556037 0.10686964 0.13859109 0.78123266 0.41234078 0.41630064 0.99519050 0.26851535 0.37315198 0.94452324 0.59176209 0.47114572 0.81234578 0.18580918 0.43438693 0.87318421 0.48385358 0.22806692 0.93792554 0.19238724 0.18072910 0.86982798 0.52003781 0.27162963 0.58031301 0.35863748 0.02327598 0.64525080 0.32720140 0.92739679 0.54374004 0.67828622 0.55251919 0.99075850 0.10473060 0.57009651 0.08320572 0.44171714 0.81198456 0.19786167 0.25670614 0.78007916 0.20186167 0.55662061 0.64504616 0.23977143 0.10849372 0.65336336 0.32763850 0.41042840 0.87363138 0.44783565 0.28377542 0.91603023 0.43043564 0.58624857 0.96967049 0.33226928 0.18611220 0.94100991 0.32944271 0.48734257 0.71081945 0.40825895 0.19476630 0.70082834 0.43758516 0.51462145 0.75335638 0.10045113 0.36004603 0.66516416 0.10535094 0.65323890 0.50281236 0.18890641 0.33813977 0.39113533 0.15159420 0.66303825 0.54875160 0.49195155 0.10593789 0.58242042 0.58197616 0.43828704 0.82070927 0.69864031 0.25164719 0.82328859 0.71957307 0.58739978 0.64916205 0.73881911 0.10772987 0.64299508 0.83367409 0.41114958 0.88411976 0.94756339 0.28179185 0.88032629 0.97909299 0.59476962 0.97965824 0.83757141 0.18308482 0.93120590 0.83155084 0.48622635 0.72132635 0.91248824 0.19185198 0.68752007 0.90824779 0.51937890 0.77077209 0.62497623 0.35999568 0.66708091 0.58257277 0.66540904 0.51473769 0.68439684 0.33443513 0.40150251 0.61556527 0.67191716 0.55528666 0.34507675 0.69932079 0.54058860 0.27810896 0.58627462 0.83624922 0.78557271 0.69997033 0.12053338 0.36856445 0.67229388 0.15634891 0.64896777 0.62243949 0.73970485 0.45274727 0.76372087 0.50422807 0.57538250 0.76523608 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 0.61137804 0.23232014 0.56312919 0.08005670 0.01652542 0.61868706 0.77232672 0.86185101 0.69707836 0.14718733 0.27173553 0.67358519 0.10814054 0.61798101 0.65666226 0.81311459 0.51946367 0.76691160 0.53852321 0.57127838 0.80399838 0.36936165 0.66321837 0.70511121 position of ions in cartesian coordinates (Angst): 1.19570806 1.27653525 9.04833884 3.58958688 1.21708077 7.20073219 2.94917545 0.87287855 14.27386084 0.92656225 3.88259000 3.51145243 0.85831147 3.73110578 10.84176031 3.37276913 3.62282592 5.36114250 3.32745025 3.40454916 12.57688879 1.20355526 6.15965235 8.95364720 3.64700860 6.09212411 7.18926458 3.06606773 5.82007361 14.36963132 1.05408285 8.74027657 3.43899085 0.80824623 8.54511275 10.86511161 3.45219927 8.50379216 5.35798773 3.30834992 8.20767786 12.61557281 6.03615313 1.69686049 9.06506456 8.42030409 0.97298341 7.22532259 7.89353687 1.21151121 14.47258707 5.76205028 3.60489939 3.48479313 5.79472357 4.14745748 10.80470615 8.20042711 3.39586405 5.38123642 8.11422165 3.45157232 12.56296806 6.10805354 6.62384038 9.02795512 8.48264289 5.90084954 7.15208907 7.92624670 6.43129349 15.32394662 5.83324803 8.48218111 3.46282711 5.69747711 9.02149044 10.85719517 8.29882126 8.29483671 5.30974428 8.13309299 8.34911374 12.77960991 9.39042929 3.79821540 15.24585935 5.26155258 2.17771900 15.30178661 5.94993363 4.82208160 16.89543791 0.64439227 0.17695510 2.42621529 0.74100301 0.30868583 10.27768128 2.88447687 2.37468864 6.29324297 2.96178577 1.83149873 12.93982455 1.45151323 2.64674304 2.52576395 1.46875814 2.72366090 9.72715517 4.02163921 4.79926459 6.28100013 3.42685810 4.30050060 13.93695511 4.47973674 3.03892113 4.31775844 4.31660923 3.68214963 11.26568886 2.11706324 4.27239545 4.55941496 1.87618570 3.95529160 12.04737027 2.55189904 0.71328685 8.35220220 1.45984667 0.71742897 14.92266678 0.08340505 1.43866339 7.87971415 8.73311976 2.26658798 15.42375463 0.44175310 5.09899218 2.57529054 0.63772511 5.16482432 10.10863886 2.95125353 7.26048280 6.28910892 3.59914381 6.70243787 13.10363839 1.56248320 7.45986522 2.50370773 1.35047593 7.61258103 9.66018784 4.05656665 9.69745469 6.29069169 3.63611230 9.20373670 13.86361288 4.59099466 7.91575723 4.35307801 4.23280525 8.50858636 11.33556684 2.22235705 9.13944660 4.50718669 1.76108218 8.47588218 12.18327940 2.64684604 5.65475567 8.40204412 0.22680860 6.28753028 7.66556969 9.03685109 5.29837695 15.89067251 5.38392379 9.65426787 2.45359498 5.55520282 0.81078316 10.34840781 7.91223739 1.92802743 6.01402930 7.60134096 1.96700471 13.04032953 6.28553620 2.33640954 2.54175615 6.36658166 3.19261439 9.61538522 8.51294373 4.36385388 6.64819973 8.92609169 4.19430262 13.73444390 9.44877955 3.23773819 4.36017707 9.16950169 3.21019519 11.41730578 6.92645218 3.97820585 4.56292255 6.82909561 4.26396983 12.05638665 7.34094564 0.97882796 8.43504318 6.48157243 1.02657327 15.30387191 4.89956454 1.84076451 7.92183033 3.81134782 1.47718239 15.53344795 5.34721119 4.79373333 2.48187899 5.67529095 5.67096194 10.26804852 7.99725375 6.80777475 5.89550984 8.02238747 7.01175026 13.76141408 6.32564275 7.19928983 2.52386092 6.26554982 8.12358711 9.63228079 8.61514586 9.23336089 6.60172929 8.57818107 9.54059540 13.93407233 9.54610338 8.16156384 4.28925258 9.07396828 8.10289748 11.39115534 7.02883478 8.89157741 4.49464679 6.69941557 8.85025711 12.16784267 7.51064989 6.08996838 8.43386359 6.50024985 5.67677549 15.58899006 5.01576877 6.66898182 7.83503921 3.91236894 5.99826497 15.74146021 5.41089091 3.36253828 16.38346369 5.26766831 2.70998270 13.73505419 8.14868000 7.65487187 16.39868090 1.17451583 3.59140994 15.75028589 1.52351381 6.32374962 14.58231319 7.20792076 4.41171428 17.89220815 4.91335967 5.60671120 17.92770601 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 5.95746326 2.26380179 13.19281046 0.78009810 0.16102898 14.49440246 7.52579870 8.39815203 16.33092875 1.43424044 2.64787796 15.78053828 1.05375603 6.02180472 15.38407330 7.92324876 5.06182023 17.96695955 5.24754249 5.56671934 18.83581677 3.59917811 6.46261203 16.51911979 -------------------------------------------------------------------------------------------------------- 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 426142. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12076. 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) : 0.4237164E+04 (-0.2386403E+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 = 46085.37634721 -Hartree energ DENC = -76190.33004871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.00436599 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00849411 eigenvalues EBANDS = -1930.93773880 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4237.16434800 eV energy without entropy = 4237.17284210 energy(sigma->0) = 4237.16717936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3378 total energy-change (2. order) :-0.4667255E+04 (-0.4568680E+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 = 46085.37634721 -Hartree energ DENC = -76190.33004871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.00436599 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01151425 eigenvalues EBANDS = -6598.21315452 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.09105937 eV energy without entropy = -430.10257362 energy(sigma->0) = -430.09489745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5129512E+03 (-0.5108062E+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 = 46085.37634721 -Hartree energ DENC = -76190.33004871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.00436599 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18166145 eigenvalues EBANDS = -7111.33446870 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.04222635 eV energy without entropy = -943.22388780 energy(sigma->0) = -943.10278016 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1216731E+02 (-0.1212252E+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 = 46085.37634721 -Hartree energ DENC = -76190.33004871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.00436599 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18523277 eigenvalues EBANDS = -7123.50535259 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.20953892 eV energy without entropy = -955.39477169 energy(sigma->0) = -955.27128318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.3986243E+00 (-0.3980910E+00) number of electron 560.0000445 magnetization augmentation part 51.8910124 magnetization Broyden mixing: rms(total) = 0.81256E+01 rms(broyden)= 0.81200E+01 rms(prec ) = 0.84382E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.37634721 -Hartree energ DENC = -76190.33004871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.00436599 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18502016 eigenvalues EBANDS = -7123.90376433 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.60816327 eV energy without entropy = -955.79318343 energy(sigma->0) = -955.66983665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) : 0.1080340E+03 (-0.4717038E+02) number of electron 560.0000375 magnetization augmentation part 42.2520713 magnetization Broyden mixing: rms(total) = 0.37630E+01 rms(broyden)= 0.37606E+01 rms(prec ) = 0.37965E+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 = 46085.37634721 -Hartree energ DENC = -77515.04095869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.87147566 PAW double counting = 45899.64430986 -45503.02000688 entropy T*S EENTRO = 0.06280938 eigenvalues EBANDS = -5751.18534693 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.57419939 eV energy without entropy = -847.63700877 energy(sigma->0) = -847.59513585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3525 total energy-change (2. order) : 0.5763053E+00 (-0.1479387E+01) number of electron 560.0000375 magnetization augmentation part 41.5659098 magnetization Broyden mixing: rms(total) = 0.14769E+01 rms(broyden)= 0.14767E+01 rms(prec ) = 0.15065E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2850 1.2850 1.2850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.37634721 -Hartree energ DENC = -77733.43056226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.03347909 PAW double counting = 65511.12238519 -65114.18226394 entropy T*S EENTRO = 0.09434116 eigenvalues EBANDS = -5543.72879151 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.99789406 eV energy without entropy = -847.09223523 energy(sigma->0) = -847.02934112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.3316730E+00 (-0.1639121E+00) number of electron 560.0000378 magnetization augmentation part 41.7883903 magnetization Broyden mixing: rms(total) = 0.60406E+00 rms(broyden)= 0.60398E+00 rms(prec ) = 0.62392E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4942 1.0762 1.0762 2.3301 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.37634721 -Hartree energ DENC = -77846.18137315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.07798652 PAW double counting = 75862.50464506 -75465.58772771 entropy T*S EENTRO = 0.03857203 eigenvalues EBANDS = -5434.61184206 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.66622111 eV energy without entropy = -846.70479314 energy(sigma->0) = -846.67907845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.6553186E-01 (-0.7891568E-01) number of electron 560.0000375 magnetization augmentation part 41.7071593 magnetization Broyden mixing: rms(total) = 0.15371E+00 rms(broyden)= 0.15344E+00 rms(prec ) = 0.16850E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3723 2.4817 1.1213 1.1213 0.7650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.37634721 -Hartree energ DENC = -77971.52984572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.27961214 PAW double counting = 82770.44091993 -82374.09010668 entropy T*S EENTRO = 0.04112794 eigenvalues EBANDS = -5313.83591507 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.60068925 eV energy without entropy = -846.64181719 energy(sigma->0) = -846.61439856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3399 total energy-change (2. order) : 0.4829869E-01 (-0.1599759E-01) number of electron 560.0000376 magnetization augmentation part 41.6784622 magnetization Broyden mixing: rms(total) = 0.13093E+00 rms(broyden)= 0.13059E+00 rms(prec ) = 0.14909E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2266 2.4944 1.1367 1.1367 0.6826 0.6826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.37634721 -Hartree energ DENC = -77998.78903802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.20809173 PAW double counting = 83200.98827547 -82804.65174497 entropy T*S EENTRO = 0.10205110 eigenvalues EBANDS = -5287.50354408 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.55239056 eV energy without entropy = -846.65444166 energy(sigma->0) = -846.58640759 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3453 total energy-change (2. order) : 0.3390888E-01 (-0.1071311E-01) number of electron 560.0000376 magnetization augmentation part 41.6801724 magnetization Broyden mixing: rms(total) = 0.93164E-01 rms(broyden)= 0.92826E-01 rms(prec ) = 0.10520E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1655 2.5379 1.2332 1.0948 0.8402 0.8402 0.4469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.37634721 -Hartree energ DENC = -78003.19573908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.31530460 PAW double counting = 83074.49774643 -82678.12303422 entropy T*S EENTRO = 0.13207480 eigenvalues EBANDS = -5283.23835241 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51848168 eV energy without entropy = -846.65055648 energy(sigma->0) = -846.56250661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3462 total energy-change (2. order) : 0.3229520E-02 (-0.1173672E-01) number of electron 560.0000376 magnetization augmentation part 41.6782561 magnetization Broyden mixing: rms(total) = 0.79878E-01 rms(broyden)= 0.79460E-01 rms(prec ) = 0.95747E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1156 2.5354 1.5021 0.9905 0.9344 0.7437 0.7437 0.3598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.37634721 -Hartree energ DENC = -78014.78063598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.51256826 PAW double counting = 82990.10509514 -82593.68865396 entropy T*S EENTRO = 0.13223698 eigenvalues EBANDS = -5271.88938082 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51525216 eV energy without entropy = -846.64748914 energy(sigma->0) = -846.55933116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3777 total energy-change (2. order) : 0.4722121E-02 (-0.4705991E-02) number of electron 560.0000375 magnetization augmentation part 41.6770653 magnetization Broyden mixing: rms(total) = 0.63713E-01 rms(broyden)= 0.63325E-01 rms(prec ) = 0.76032E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0508 2.5576 1.4150 1.0618 0.9190 0.9190 0.6095 0.6095 0.3147 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.37634721 -Hartree energ DENC = -78024.99758253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.61246091 PAW double counting = 82814.45479382 -82418.00352253 entropy T*S EENTRO = 0.13818928 eigenvalues EBANDS = -5261.80838720 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51053004 eV energy without entropy = -846.64871932 energy(sigma->0) = -846.55659314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3795 total energy-change (2. order) : 0.4205337E-02 (-0.3829253E-02) number of electron 560.0000375 magnetization augmentation part 41.6759316 magnetization Broyden mixing: rms(total) = 0.45695E-01 rms(broyden)= 0.45414E-01 rms(prec ) = 0.60006E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0881 2.5354 2.2716 1.0242 1.0242 0.7767 0.7767 0.5386 0.5386 0.3069 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.37634721 -Hartree energ DENC = -78030.80329608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.66280618 PAW double counting = 82777.25087447 -82380.78357159 entropy T*S EENTRO = 0.14045806 eigenvalues EBANDS = -5256.06711395 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50632470 eV energy without entropy = -846.64678277 energy(sigma->0) = -846.55314406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3633 total energy-change (2. order) : 0.1336547E-02 (-0.4139384E-02) number of electron 560.0000376 magnetization augmentation part 41.6759461 magnetization Broyden mixing: rms(total) = 0.57419E-01 rms(broyden)= 0.56873E-01 rms(prec ) = 0.73231E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0453 2.5187 2.3069 1.0129 1.0129 0.9528 0.9528 0.5204 0.5204 0.4001 0.2554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.37634721 -Hartree energ DENC = -78044.34696455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.77783233 PAW double counting = 82507.72349716 -82111.19255429 entropy T*S EENTRO = 0.14317023 eigenvalues EBANDS = -5242.70348724 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50498816 eV energy without entropy = -846.64815839 energy(sigma->0) = -846.55271157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.5220959E-02 (-0.1548832E-02) number of electron 560.0000375 magnetization augmentation part 41.6758796 magnetization Broyden mixing: rms(total) = 0.20281E-01 rms(broyden)= 0.20123E-01 rms(prec ) = 0.29633E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0827 2.5251 2.5251 1.1481 1.1481 1.0651 1.0651 0.7170 0.5195 0.5195 0.4045 0.2722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.37634721 -Hartree energ DENC = -78051.98870850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80732644 PAW double counting = 82471.64690817 -82075.10195265 entropy T*S EENTRO = 0.14525899 eigenvalues EBANDS = -5235.10211785 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49976720 eV energy without entropy = -846.64502619 energy(sigma->0) = -846.54818686 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.1149967E-02 (-0.4887988E-03) number of electron 560.0000376 magnetization augmentation part 41.6769886 magnetization Broyden mixing: rms(total) = 0.10668E-01 rms(broyden)= 0.10513E-01 rms(prec ) = 0.16868E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0879 2.6780 2.5807 1.1375 1.1375 1.1441 1.1441 0.7844 0.7386 0.5178 0.5178 0.4036 0.2707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.37634721 -Hartree energ DENC = -78063.74493756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85475088 PAW double counting = 82433.38939544 -82036.82426553 entropy T*S EENTRO = 0.14619202 eigenvalues EBANDS = -5223.41557061 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50091717 eV energy without entropy = -846.64710919 energy(sigma->0) = -846.54964784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3255 total energy-change (2. order) :-0.1943410E-02 (-0.1855682E-03) number of electron 560.0000376 magnetization augmentation part 41.6767693 magnetization Broyden mixing: rms(total) = 0.10243E-01 rms(broyden)= 0.10218E-01 rms(prec ) = 0.14798E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1270 3.0615 2.5961 1.2352 1.2352 1.3032 1.1375 0.8554 0.8554 0.6673 0.5131 0.5131 0.4066 0.2709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.37634721 -Hartree energ DENC = -78071.45628800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88876771 PAW double counting = 82429.49058432 -82032.91942447 entropy T*S EENTRO = 0.14736677 eigenvalues EBANDS = -5215.74738511 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50286058 eV energy without entropy = -846.65022735 energy(sigma->0) = -846.55198283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.3270819E-02 (-0.1330168E-03) number of electron 560.0000376 magnetization augmentation part 41.6759239 magnetization Broyden mixing: rms(total) = 0.71868E-02 rms(broyden)= 0.71552E-02 rms(prec ) = 0.10103E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1938 3.8506 2.6155 2.0397 1.0491 1.0491 1.0424 1.0365 1.0365 0.6431 0.6431 0.5159 0.5159 0.4046 0.2708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.37634721 -Hartree energ DENC = -78080.38241035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92176608 PAW double counting = 82435.52906608 -82038.95430137 entropy T*S EENTRO = 0.14872271 eigenvalues EBANDS = -5206.86249276 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50613139 eV energy without entropy = -846.65485411 energy(sigma->0) = -846.55570563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.3218947E-02 (-0.8667168E-04) number of electron 560.0000375 magnetization augmentation part 41.6752476 magnetization Broyden mixing: rms(total) = 0.59602E-02 rms(broyden)= 0.59154E-02 rms(prec ) = 0.74414E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2176 4.1832 2.5733 2.4287 1.1611 1.1611 1.0472 1.0472 0.7932 0.7932 0.8134 0.5107 0.5107 0.5659 0.4039 0.2708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.37634721 -Hartree energ DENC = -78086.94434723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.93961948 PAW double counting = 82460.86629059 -82064.29320363 entropy T*S EENTRO = 0.14924861 eigenvalues EBANDS = -5200.32047636 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50935034 eV energy without entropy = -846.65859895 energy(sigma->0) = -846.55909988 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.1787729E-02 (-0.3678181E-04) number of electron 560.0000375 magnetization augmentation part 41.6753152 magnetization Broyden mixing: rms(total) = 0.60295E-02 rms(broyden)= 0.60180E-02 rms(prec ) = 0.74635E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2154 4.4058 2.5900 2.3859 1.2466 1.2466 1.1090 1.0370 1.0370 0.7731 0.7731 0.5149 0.5149 0.5684 0.5684 0.4042 0.2708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.37634721 -Hartree energ DENC = -78089.62436096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94273660 PAW double counting = 82482.73616606 -82086.16630501 entropy T*S EENTRO = 0.14924281 eigenvalues EBANDS = -5197.64213577 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51113807 eV energy without entropy = -846.66038088 energy(sigma->0) = -846.56088567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.1009962E-02 (-0.1489192E-04) number of electron 560.0000375 magnetization augmentation part 41.6751342 magnetization Broyden mixing: rms(total) = 0.20250E-02 rms(broyden)= 0.19813E-02 rms(prec ) = 0.27270E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3093 5.7061 2.6333 2.5191 1.5148 1.1591 1.1591 1.0497 1.0497 1.0277 0.7421 0.7421 0.6899 0.5128 0.5128 0.5643 0.4043 0.2708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.37634721 -Hartree energ DENC = -78091.00556911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94340615 PAW double counting = 82483.49560189 -82086.92661265 entropy T*S EENTRO = 0.14944466 eigenvalues EBANDS = -5196.26193718 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51214803 eV energy without entropy = -846.66159269 energy(sigma->0) = -846.56196292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2877 total energy-change (2. order) :-0.1024781E-02 (-0.1256354E-04) number of electron 560.0000375 magnetization augmentation part 41.6752114 magnetization Broyden mixing: rms(total) = 0.28341E-02 rms(broyden)= 0.28216E-02 rms(prec ) = 0.33330E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3547 6.5114 2.7434 2.5248 1.8762 1.2361 1.2361 1.0810 0.9261 0.9261 0.9013 0.7197 0.7197 0.7384 0.5128 0.5128 0.5444 0.4043 0.2708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.37634721 -Hartree energ DENC = -78092.47049728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94272258 PAW double counting = 82488.12001991 -82091.55244075 entropy T*S EENTRO = 0.14921017 eigenvalues EBANDS = -5194.79570565 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51317281 eV energy without entropy = -846.66238299 energy(sigma->0) = -846.56290954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2229 total energy-change (2. order) :-0.3601343E-03 (-0.8253489E-05) number of electron 560.0000375 magnetization augmentation part 41.6751366 magnetization Broyden mixing: rms(total) = 0.14447E-02 rms(broyden)= 0.14282E-02 rms(prec ) = 0.16872E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3665 6.9282 2.9098 2.5284 1.7123 1.7123 1.1400 1.1400 1.0171 1.0171 0.7254 0.7254 0.8507 0.5134 0.5134 0.7083 0.2708 0.4043 0.5997 0.5469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.37634721 -Hartree energ DENC = -78092.99246281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94261172 PAW double counting = 82488.23317966 -82091.66633141 entropy T*S EENTRO = 0.14926949 eigenvalues EBANDS = -5194.27331781 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51353295 eV energy without entropy = -846.66280243 energy(sigma->0) = -846.56328944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2274 total energy-change (2. order) :-0.2002363E-03 (-0.2470275E-05) number of electron 560.0000375 magnetization augmentation part 41.6751553 magnetization Broyden mixing: rms(total) = 0.16727E-02 rms(broyden)= 0.16629E-02 rms(prec ) = 0.19478E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3728 7.0708 3.0322 2.5509 2.0915 1.5105 1.0768 1.0768 1.1087 1.1087 0.8023 0.8023 0.8482 0.8482 0.5132 0.5132 0.6482 0.6482 0.2708 0.4044 0.5297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.37634721 -Hartree energ DENC = -78093.17664168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94175269 PAW double counting = 82488.18710996 -82091.62056604 entropy T*S EENTRO = 0.14922663 eigenvalues EBANDS = -5194.08813295 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51373318 eV energy without entropy = -846.66295982 energy(sigma->0) = -846.56347540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.9876198E-04 (-0.2089586E-05) number of electron 560.0000375 magnetization augmentation part 41.6751952 magnetization Broyden mixing: rms(total) = 0.48067E-03 rms(broyden)= 0.46422E-03 rms(prec ) = 0.56883E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3899 7.2748 3.1571 2.4882 2.1210 2.1210 1.1769 1.1769 1.0772 1.0772 0.9085 0.9085 0.7735 0.7735 0.5133 0.5133 0.6349 0.6349 0.6504 0.2708 0.4044 0.5310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.37634721 -Hartree energ DENC = -78093.19965718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94165070 PAW double counting = 82486.74973927 -82090.18296301 entropy T*S EENTRO = 0.14914777 eigenvalues EBANDS = -5194.06526770 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51383195 eV energy without entropy = -846.66297972 energy(sigma->0) = -846.56354787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) :-0.5836999E-04 (-0.5786860E-06) number of electron 560.0000375 magnetization augmentation part 41.6751856 magnetization Broyden mixing: rms(total) = 0.56278E-03 rms(broyden)= 0.56132E-03 rms(prec ) = 0.64533E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4083 7.4939 3.2933 2.6845 2.6845 1.8646 1.1591 1.1297 1.1297 1.0511 1.0511 0.7917 0.7917 0.8790 0.7563 0.7563 0.5132 0.5132 0.2708 0.6188 0.6188 0.4044 0.5265 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.37634721 -Hartree energ DENC = -78093.23089493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94172771 PAW double counting = 82485.90224818 -82089.33533077 entropy T*S EENTRO = 0.14911183 eigenvalues EBANDS = -5194.03427054 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51389032 eV energy without entropy = -846.66300215 energy(sigma->0) = -846.56359426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.3105532E-04 (-0.2402228E-06) number of electron 560.0000375 magnetization augmentation part 41.6751787 magnetization Broyden mixing: rms(total) = 0.39969E-03 rms(broyden)= 0.39825E-03 rms(prec ) = 0.46518E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4392 7.7875 3.9284 2.6274 2.6274 1.8805 1.4433 1.0652 1.0652 1.1348 1.1348 0.8284 0.8284 0.8438 0.8438 0.8407 0.2708 0.5132 0.5132 0.4044 0.7065 0.6470 0.6470 0.5192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.37634721 -Hartree energ DENC = -78093.24876003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94203366 PAW double counting = 82484.94012848 -82088.37303281 entropy T*S EENTRO = 0.14909092 eigenvalues EBANDS = -5194.01689979 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51392137 eV energy without entropy = -846.66301230 energy(sigma->0) = -846.56361835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1389245E-04 (-0.1764033E-06) number of electron 560.0000375 magnetization augmentation part 41.6751717 magnetization Broyden mixing: rms(total) = 0.12320E-03 rms(broyden)= 0.12058E-03 rms(prec ) = 0.14541E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4644 7.9795 4.1599 2.7986 2.6187 1.9823 1.7328 1.1290 1.1290 1.1609 1.1609 0.9516 0.9516 0.8384 0.8384 0.7896 0.7896 0.2708 0.5132 0.5132 0.6551 0.6286 0.6286 0.4044 0.5211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.37634721 -Hartree energ DENC = -78093.24995299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94198386 PAW double counting = 82485.18339781 -82088.61633569 entropy T*S EENTRO = 0.14905638 eigenvalues EBANDS = -5194.01560283 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51393526 eV energy without entropy = -846.66299164 energy(sigma->0) = -846.56362072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.5095011E-05 (-0.1098010E-06) number of electron 560.0000375 magnetization augmentation part 41.6751717 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.37634721 -Hartree energ DENC = -78093.24736337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94202565 PAW double counting = 82485.24330418 -82088.67618846 entropy T*S EENTRO = 0.14903167 eigenvalues EBANDS = -5194.01826824 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51394036 eV energy without entropy = -846.66297203 energy(sigma->0) = -846.56361758 -------------------------------------------------------------------------------------------------------- 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 -90.1007 2 -90.1183 3 -90.1468 4 -89.9207 5 -89.9587 6 -90.1093 7 -90.2581 8 -90.0530 9 -90.0697 10 -89.6240 11 -89.9206 12 -90.2260 13 -90.1069 14 -90.0341 15 -90.2293 16 -90.0787 17 -90.9821 18 -89.9243 19 -90.2003 20 -90.0761 21 -90.2625 22 -90.0175 23 -90.0001 24 -90.5169 25 -89.9255 26 -90.3418 27 -90.0882 28 -91.1014 29 -90.6196 30 -90.4580 31 -90.1740 32 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-.631E+01 -.543E+01 -.766E+00 0.451E-03 0.275E-03 0.101E-03 -.109E+02 -.117E+02 -.196E+03 0.137E+02 0.114E+02 0.205E+03 -.271E+01 0.231E+00 -.795E+01 -.705E-04 -.136E-04 0.236E-03 0.441E+02 -.678E+02 -.207E+03 -.469E+02 0.722E+02 0.215E+03 0.260E+01 -.414E+01 -.728E+01 -.113E-03 0.838E-04 0.868E-04 ----------------------------------------------------------------------------------------------- -.945E+02 -.800E+02 0.497E+02 0.476E-12 0.369E-12 -.179E-11 0.945E+02 0.800E+02 -.497E+02 -.378E-04 -.163E-02 -.111E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.19571 1.27654 9.04834 -0.047914 0.013580 0.037992 3.58959 1.21708 7.20073 -0.061378 -0.049879 0.024498 2.94918 0.87288 14.27386 -0.024987 0.005496 -0.015268 0.92656 3.88259 3.51145 -0.025837 -0.002914 0.085002 0.85831 3.73111 10.84176 -0.235440 0.298261 -0.687357 3.37277 3.62283 5.36114 0.018174 0.010167 0.073372 3.32745 3.40455 12.57689 -0.033789 0.001904 0.099179 1.20356 6.15965 8.95365 -0.045032 -0.159953 0.095031 3.64701 6.09212 7.18926 0.035004 0.017452 0.111838 3.06607 5.82007 14.36963 -0.067499 -0.070992 0.004500 1.05408 8.74028 3.43899 0.015661 0.001099 0.093936 0.80825 8.54511 10.86511 0.192865 0.011287 -0.056735 3.45220 8.50379 5.35799 -0.001907 -0.043369 0.093737 3.30835 8.20768 12.61557 -0.032501 -0.004475 0.052921 6.03615 1.69686 9.06506 0.066360 -0.092330 -0.222787 8.42030 0.97298 7.22532 0.068578 0.002305 -0.001694 7.89354 1.21151 14.47259 -0.008723 0.017799 -0.015682 5.76205 3.60490 3.48479 0.012313 0.020801 0.081229 5.79472 4.14746 10.80471 -0.168263 0.895301 -0.302675 8.20043 3.39586 5.38124 0.034072 -0.000740 0.099690 8.11422 3.45157 12.56297 -0.004751 -0.006981 -0.023134 6.10805 6.62384 9.02796 -0.052123 -0.069994 0.113192 8.48264 5.90085 7.15209 -0.011207 0.031038 0.091066 7.92625 6.43129 15.32395 0.033712 -0.008117 -0.057188 5.83325 8.48218 3.46283 -0.000468 0.014326 0.088005 5.69748 9.02149 10.85720 0.330188 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-0.003416 0.006429 -0.022802 0.08341 1.43866 7.87971 -0.018887 0.029759 -0.042516 8.73312 2.26659 15.42375 -0.014444 0.018703 0.008809 0.44175 5.09899 2.57529 0.004647 -0.002249 -0.019534 0.63773 5.16482 10.10864 -0.231455 0.114559 -0.331431 2.95125 7.26048 6.28911 -0.024425 0.084095 -0.069148 3.59914 6.70244 13.10364 0.032784 0.015568 -0.044689 1.56248 7.45987 2.50371 0.002084 -0.012697 -0.034289 1.35048 7.61258 9.66019 -0.019666 0.097317 0.096866 4.05657 9.69745 6.29069 0.017170 -0.062187 -0.043395 3.63611 9.20374 13.86361 0.002855 -0.027671 0.004211 4.59099 7.91576 4.35308 0.062236 0.008253 -0.044736 4.23281 8.50859 11.33557 0.394818 0.268281 -0.508171 2.22236 9.13945 4.50719 -0.069082 0.020831 -0.056898 1.76108 8.47588 12.18328 -0.007341 0.016331 -0.031545 2.64685 5.65476 8.40204 0.019924 0.022536 -0.052373 0.22681 6.28753 7.66557 0.011119 0.047624 -0.048492 9.03685 5.29838 15.89067 -0.022063 0.026074 -0.019938 5.38392 9.65427 2.45359 0.028607 -0.019100 -0.029119 5.55520 0.81078 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6.32564 7.19929 2.52386 0.009435 0.001697 -0.031098 6.26555 8.12359 9.63228 -0.019526 0.116315 -0.057867 8.61515 9.23336 6.60173 0.006414 -0.073123 -0.060423 8.57818 9.54060 13.93407 0.037255 0.070720 -0.014590 9.54610 8.16156 4.28925 0.094552 -0.005137 -0.074302 9.07397 8.10290 11.39116 -1.001610 0.252842 2.066962 7.02883 8.89158 4.49465 -0.085931 0.052865 -0.077283 6.69942 8.85026 12.16784 0.034754 0.016582 0.031764 7.51065 6.08997 8.43386 -0.000765 -0.015479 -0.029029 6.50025 5.67678 15.58899 0.012064 0.001169 0.031124 5.01577 6.66898 7.83504 -0.034860 0.014962 -0.082911 3.91237 5.99826 15.74146 0.153391 -0.134460 -0.351436 5.41089 3.36254 16.38346 0.024651 -0.055149 -0.050540 5.26767 2.70998 13.73505 0.005461 -0.020243 0.027555 8.14868 7.65487 16.39868 0.015777 -0.020274 -0.000650 1.17452 3.59141 15.75029 0.005022 0.008081 0.004802 1.52351 6.32375 14.58231 -0.004206 -0.012678 -0.012922 7.20792 4.41171 17.89221 0.113964 -0.091740 0.058147 4.91336 5.60671 17.92771 -0.043812 0.006363 -0.161776 0.95210 1.12076 2.52247 -0.001027 -0.003594 0.004963 1.89314 2.93082 1.70904 0.006735 -0.012034 0.018306 0.88183 5.99330 2.57623 -0.000629 -0.007570 0.010366 1.99364 7.70856 1.66965 0.000997 -0.009695 0.033815 5.71907 0.84666 2.54068 0.000974 -0.013070 -0.012747 6.66177 2.60193 1.68657 0.001494 -0.006187 0.023260 5.72170 5.71592 2.54705 0.005349 -0.006425 0.007759 6.71525 7.45201 1.67072 0.007549 -0.012561 0.030239 5.95746 2.26380 13.19281 0.020078 0.038924 -0.007543 0.78010 0.16103 14.49440 -0.008747 -0.003708 -0.008679 7.52580 8.39815 16.33093 0.026651 0.034565 0.029644 1.43424 2.64788 15.78054 0.039517 -0.020642 0.007466 1.05376 6.02180 15.38407 -0.027613 0.022571 -0.035912 7.92325 5.06182 17.96696 0.138402 0.002239 -0.005935 5.24754 5.56672 18.83582 0.078117 -0.049471 0.177247 3.59918 6.46261 16.51912 -0.196204 0.255980 0.397626 ----------------------------------------------------------------------------------- total drift: 0.028154 -0.039577 0.081982 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.5139403592 eV energy without entropy= -846.6629720259 energy(sigma->0) = -846.56361758 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.983 0.500 2.113 4 0.627 0.982 0.504 2.113 5 0.624 0.998 0.532 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 0.632 0.995 0.509 2.136 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 1.001 0.529 2.159 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.947 0.472 2.038 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 0.558 2.227 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.617 0.933 0.457 2.007 25 0.629 0.983 0.501 2.112 26 0.616 0.967 0.504 2.086 27 0.617 0.981 0.519 2.116 28 0.597 0.882 0.424 1.903 29 0.622 0.953 0.472 2.047 30 0.623 0.967 0.489 2.079 31 0.618 0.942 0.465 2.024 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 2.972 0.006 4.215 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 3.004 0.006 4.249 44 1.235 2.992 0.006 4.232 45 1.239 2.970 0.010 4.219 46 1.230 3.006 0.005 4.241 47 1.236 2.960 0.006 4.202 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 3.007 0.005 4.245 58 1.234 2.992 0.005 4.231 59 1.234 2.996 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 2.952 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 1.242 2.988 0.007 4.237 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.231 69 1.233 3.002 0.005 4.240 70 1.242 2.998 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 2.952 0.006 4.199 77 1.231 3.006 0.005 4.241 78 1.243 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 4.194 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 4.196 89 1.233 2.993 0.005 4.232 90 1.229 2.983 0.004 4.216 91 1.231 3.009 0.005 4.245 92 1.239 2.971 0.006 4.216 93 1.230 3.008 0.005 4.243 94 1.240 2.992 0.010 4.242 95 1.228 3.000 0.004 4.232 96 1.247 2.976 0.011 4.233 97 1.244 2.953 0.011 4.208 98 1.246 2.957 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 2.949 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 0.155 114 0.150 0.006 0.000 0.156 115 0.154 0.006 0.000 0.160 116 0.155 0.006 0.000 0.162 117 0.155 0.006 0.000 0.161 -------------------------------------------------- tot 108.14 239.31 16.11 363.55 total amount of memory used by VASP MPI-rank0 426142. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12076. 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): 1091.834 User time (sec): 885.491 System time (sec): 206.342 Elapsed time (sec): 1092.305 Maximum memory used (kb): 948856. Average memory used (kb): N/A Minor page faults: 336471 Major page faults: 0 Voluntary context switches: 26011