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 20:16:24 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.123 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 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 1.65 41 1.67 8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.315 0.597 0.614- 39 1.62 94 1.63 99 1.63 51 1.64 11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.083 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63 13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.340 0.842 0.539- 57 1.61 51 1.61 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 76 1.65 47 1.65 86 1.66 18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.595 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.833 0.354 0.536- 72 1.58 74 1.60 70 1.61 66 1.64 22 0.627 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.871 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.813 0.659 0.654- 92 1.64 97 1.64 82 1.67 62 1.68 25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.835 0.856 0.546- 90 1.64 82 1.66 88 1.69 86 1.72 29 0.963 0.389 0.651- 98 1.62 70 1.63 62 1.67 47 1.67 30 0.541 0.223 0.653- 95 1.61 78 1.63 96 1.65 76 1.68 31 0.609 0.495 0.721- 95 1.63 92 1.65 100 1.66 101 1.67 32 0.066 0.018 0.104- 102 1.00 11 1.61 33 0.076 0.032 0.439- 12 1.62 1 1.63 34 0.296 0.244 0.269- 2 1.63 6 1.63 35 0.304 0.188 0.553- 3 1.64 7 1.65 36 0.149 0.272 0.108- 103 0.97 4 1.67 37 0.151 0.280 0.415- 1 1.62 5 1.62 38 0.413 0.493 0.268- 9 1.62 6 1.63 39 0.352 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 0.192 0.406 0.514- 5 1.59 7 1.64 44 0.262 0.073 0.357- 1 1.63 2 1.63 45 0.150 0.074 0.637- 111 0.98 3 1.63 46 0.009 0.148 0.336- 16 1.62 1 1.62 47 0.897 0.232 0.658- 17 1.65 29 1.67 48 0.045 0.523 0.110- 104 1.00 4 1.61 49 0.065 0.530 0.431- 5 1.63 8 1.63 50 0.303 0.745 0.268- 9 1.63 13 1.63 51 0.371 0.688 0.560- 14 1.61 10 1.64 52 0.160 0.766 0.107- 105 0.97 11 1.67 53 0.139 0.781 0.412- 12 1.62 8 1.62 54 0.416 0.995 0.269- 2 1.63 13 1.63 55 0.373 0.945 0.592- 3 1.62 14 1.63 56 0.471 0.812 0.186- 13 1.63 25 1.63 57 0.434 0.873 0.484- 14 1.61 26 1.62 58 0.228 0.938 0.192- 13 1.62 11 1.63 59 0.181 0.869 0.520- 12 1.63 14 1.63 60 0.272 0.580 0.359- 8 1.63 9 1.63 61 0.023 0.645 0.327- 23 1.62 8 1.62 62 0.927 0.543 0.678- 29 1.67 24 1.68 63 0.553 0.991 0.105- 106 1.00 25 1.61 64 0.570 0.083 0.442- 26 1.62 15 1.63 65 0.812 0.198 0.257- 16 1.62 20 1.62 66 0.781 0.201 0.556- 21 1.64 17 1.64 67 0.645 0.240 0.108- 107 0.97 18 1.67 68 0.653 0.328 0.410- 15 1.63 19 1.63 69 0.874 0.448 0.284- 23 1.62 20 1.62 70 0.916 0.430 0.586- 21 1.61 29 1.63 71 0.970 0.332 0.186- 20 1.62 4 1.62 72 0.941 0.329 0.487- 21 1.58 5 1.63 73 0.711 0.408 0.195- 20 1.62 18 1.63 74 0.701 0.438 0.515- 21 1.60 19 1.63 75 0.753 0.100 0.360- 15 1.62 16 1.62 76 0.666 0.105 0.653- 17 1.65 30 1.68 77 0.503 0.189 0.338- 15 1.62 2 1.62 78 0.392 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 0.719 0.587- 28 1.66 24 1.67 83 0.649 0.739 0.108- 109 0.97 25 1.66 84 0.643 0.834 0.411- 26 1.62 22 1.62 85 0.884 0.948 0.282- 16 1.62 27 1.63 86 0.880 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 0.688 0.908 0.520- 28 1.64 26 1.66 91 0.771 0.625 0.360- 22 1.61 23 1.62 92 0.667 0.581 0.665- 24 1.64 31 1.65 93 0.515 0.684 0.334- 22 1.62 9 1.62 94 0.402 0.615 0.672- 117 0.97 10 1.63 95 0.555 0.345 0.699- 30 1.61 31 1.63 96 0.541 0.278 0.586- 110 0.98 30 1.65 97 0.835 0.785 0.700- 112 0.97 24 1.64 98 0.121 0.368 0.672- 113 0.98 29 1.62 99 0.157 0.649 0.623- 114 0.98 10 1.63 100 0.738 0.452 0.764- 115 0.97 31 1.66 101 0.504 0.577 0.765- 116 0.98 31 1.67 102 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 0.98 111 0.081 0.017 0.619- 45 0.98 112 0.771 0.861 0.697- 97 0.97 113 0.147 0.271 0.674- 98 0.98 114 0.109 0.618 0.657- 99 0.98 115 0.812 0.519 0.767- 100 0.97 116 0.538 0.572 0.804- 101 0.98 117 0.370 0.665 0.706- 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 0.303012690 0.089652740 0.609343860 0.095087420 0.398446480 0.149884770 0.088083260 0.382900580 0.462775670 0.346126680 0.371788480 0.228837960 0.341155870 0.349454280 0.536973810 0.123513520 0.632127470 0.382182410 0.374270200 0.625197460 0.306870530 0.314785610 0.597128270 0.613533820 0.108174080 0.896961160 0.146791780 0.082945370 0.876932690 0.463772410 0.354278110 0.872692210 0.228703300 0.339740790 0.842362600 0.538518670 0.619453500 0.174138420 0.386938210 0.864124340 0.099851340 0.308409650 0.810271860 0.124024840 0.617621850 0.591324000 0.369948790 0.148746830 0.594677060 0.425628210 0.461194030 0.841559710 0.348496770 0.229695660 0.832744170 0.354027270 0.536232900 0.626832200 0.679764250 0.385354210 0.870521790 0.605568120 0.305283710 0.813387950 0.659244730 0.653936000 0.598630590 0.870474400 0.147809220 0.584697250 0.925820420 0.463434500 0.851657300 0.851248390 0.226644050 0.834757230 0.856161950 0.545537800 0.963459630 0.389324780 0.650836780 0.540516080 0.223073620 0.652998380 0.609359610 0.495144840 0.720809970 0.066130040 0.018159820 0.103561910 0.076044610 0.031678540 0.438698210 0.296016230 0.243699780 0.268624250 0.303967360 0.188137390 0.552549650 0.148959930 0.271619060 0.107811100 0.150729670 0.279512670 0.415199250 0.412716250 0.492519190 0.268101670 0.352335680 0.441760220 0.594776760 0.459728000 0.311865900 0.184301580 0.442987220 0.377876510 0.480870870 0.217261260 0.438449830 0.194616580 0.192495580 0.406165370 0.514217490 0.261885800 0.073200270 0.356510000 0.150126330 0.073840610 0.637052780 0.008559350 0.147641230 0.336342060 0.896569780 0.232131670 0.658257480 0.045334420 0.523278400 0.109925120 0.065445830 0.530034350 0.431482710 0.302869110 0.745098970 0.268447790 0.370673300 0.688123240 0.559601210 0.160348100 0.765560370 0.106869640 0.138591090 0.781232660 0.412340780 0.416300640 0.995190500 0.268515350 0.373121470 0.945136130 0.591662080 0.471145720 0.812345780 0.185809180 0.434386930 0.873184210 0.483853580 0.228066920 0.937925540 0.192387240 0.180609120 0.868808810 0.519919700 0.271629630 0.580313010 0.358637480 0.023275980 0.645250800 0.327201400 0.927284090 0.543273650 0.678283010 0.552519190 0.990758500 0.104730600 0.570096510 0.083205720 0.441717140 0.811984560 0.197861670 0.256706140 0.780522960 0.201378400 0.556468660 0.645046160 0.239771430 0.108493720 0.653363360 0.327638500 0.410428400 0.873631380 0.447835650 0.283775420 0.916332030 0.430142520 0.586186400 0.969670490 0.332269280 0.186112200 0.941009910 0.329442710 0.487342570 0.710819450 0.408258950 0.194766300 0.700846440 0.437501890 0.514643230 0.753356380 0.100451130 0.360046030 0.665510200 0.105035260 0.653124010 0.502812360 0.188906410 0.338139770 0.391937280 0.150856730 0.663092960 0.548751600 0.491951550 0.105937890 0.582420420 0.581976160 0.438287040 0.820709270 0.698640310 0.251647190 0.823213010 0.719327200 0.587493040 0.649162050 0.738819110 0.107729870 0.642995080 0.833674090 0.411149580 0.884119760 0.947563390 0.281791850 0.880472290 0.978974880 0.594667560 0.979658240 0.837571410 0.183084820 0.931205900 0.831550840 0.486226350 0.721326350 0.912488240 0.191851980 0.687815340 0.908213630 0.519502710 0.770772090 0.624976230 0.359995680 0.667025500 0.581416160 0.664917090 0.514737690 0.684396840 0.334435130 0.401751190 0.615468360 0.672413940 0.555408880 0.344930930 0.699293560 0.541269660 0.277601270 0.586223140 0.835306990 0.784939190 0.699798790 0.120554570 0.368046450 0.672242260 0.156812900 0.649033740 0.622612700 0.738396330 0.452252320 0.763547080 0.503946610 0.576942170 0.765302690 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 0.611698900 0.231607940 0.563000360 0.080534940 0.016582750 0.618660070 0.771296300 0.861148040 0.696591520 0.146855360 0.270978320 0.673511640 0.108646370 0.617683420 0.656752900 0.812007570 0.518730780 0.767174370 0.538149680 0.571686130 0.804352030 0.369669250 0.665168360 0.705601600 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 0.30301269 0.08965274 0.60934386 0.09508742 0.39844648 0.14988477 0.08808326 0.38290058 0.46277567 0.34612668 0.37178848 0.22883796 0.34115587 0.34945428 0.53697381 0.12351352 0.63212747 0.38218241 0.37427020 0.62519746 0.30687053 0.31478561 0.59712827 0.61353382 0.10817408 0.89696116 0.14679178 0.08294537 0.87693269 0.46377241 0.35427811 0.87269221 0.22870330 0.33974079 0.84236260 0.53851867 0.61945350 0.17413842 0.38693821 0.86412434 0.09985134 0.30840965 0.81027186 0.12402484 0.61762185 0.59132400 0.36994879 0.14874683 0.59467706 0.42562821 0.46119403 0.84155971 0.34849677 0.22969566 0.83274417 0.35402727 0.53623290 0.62683220 0.67976425 0.38535421 0.87052179 0.60556812 0.30528371 0.81338795 0.65924473 0.65393600 0.59863059 0.87047440 0.14780922 0.58469725 0.92582042 0.46343450 0.85165730 0.85124839 0.22664405 0.83475723 0.85616195 0.54553780 0.96345963 0.38932478 0.65083678 0.54051608 0.22307362 0.65299838 0.60935961 0.49514484 0.72080997 0.06613004 0.01815982 0.10356191 0.07604461 0.03167854 0.43869821 0.29601623 0.24369978 0.26862425 0.30396736 0.18813739 0.55254965 0.14895993 0.27161906 0.10781110 0.15072967 0.27951267 0.41519925 0.41271625 0.49251919 0.26810167 0.35233568 0.44176022 0.59477676 0.45972800 0.31186590 0.18430158 0.44298722 0.37787651 0.48087087 0.21726126 0.43844983 0.19461658 0.19249558 0.40616537 0.51421749 0.26188580 0.07320027 0.35651000 0.15012633 0.07384061 0.63705278 0.00855935 0.14764123 0.33634206 0.89656978 0.23213167 0.65825748 0.04533442 0.52327840 0.10992512 0.06544583 0.53003435 0.43148271 0.30286911 0.74509897 0.26844779 0.37067330 0.68812324 0.55960121 0.16034810 0.76556037 0.10686964 0.13859109 0.78123266 0.41234078 0.41630064 0.99519050 0.26851535 0.37312147 0.94513613 0.59166208 0.47114572 0.81234578 0.18580918 0.43438693 0.87318421 0.48385358 0.22806692 0.93792554 0.19238724 0.18060912 0.86880881 0.51991970 0.27162963 0.58031301 0.35863748 0.02327598 0.64525080 0.32720140 0.92728409 0.54327365 0.67828301 0.55251919 0.99075850 0.10473060 0.57009651 0.08320572 0.44171714 0.81198456 0.19786167 0.25670614 0.78052296 0.20137840 0.55646866 0.64504616 0.23977143 0.10849372 0.65336336 0.32763850 0.41042840 0.87363138 0.44783565 0.28377542 0.91633203 0.43014252 0.58618640 0.96967049 0.33226928 0.18611220 0.94100991 0.32944271 0.48734257 0.71081945 0.40825895 0.19476630 0.70084644 0.43750189 0.51464323 0.75335638 0.10045113 0.36004603 0.66551020 0.10503526 0.65312401 0.50281236 0.18890641 0.33813977 0.39193728 0.15085673 0.66309296 0.54875160 0.49195155 0.10593789 0.58242042 0.58197616 0.43828704 0.82070927 0.69864031 0.25164719 0.82321301 0.71932720 0.58749304 0.64916205 0.73881911 0.10772987 0.64299508 0.83367409 0.41114958 0.88411976 0.94756339 0.28179185 0.88047229 0.97897488 0.59466756 0.97965824 0.83757141 0.18308482 0.93120590 0.83155084 0.48622635 0.72132635 0.91248824 0.19185198 0.68781534 0.90821363 0.51950271 0.77077209 0.62497623 0.35999568 0.66702550 0.58141616 0.66491709 0.51473769 0.68439684 0.33443513 0.40175119 0.61546836 0.67241394 0.55540888 0.34493093 0.69929356 0.54126966 0.27760127 0.58622314 0.83530699 0.78493919 0.69979879 0.12055457 0.36804645 0.67224226 0.15681290 0.64903374 0.62261270 0.73839633 0.45225232 0.76354708 0.50394661 0.57694217 0.76530269 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 0.61169890 0.23160794 0.56300036 0.08053494 0.01658275 0.61866007 0.77129630 0.86114804 0.69659152 0.14685536 0.27097832 0.67351164 0.10864637 0.61768342 0.65675290 0.81200757 0.51873078 0.76717437 0.53814968 0.57168613 0.80435203 0.36966925 0.66516836 0.70560160 position of ions in cartesian coordinates (Angst): 1.19570806 1.27653525 9.04833884 3.58958688 1.21708077 7.20073219 2.95265262 0.87360499 14.27551296 0.92656225 3.88259000 3.51145243 0.85831147 3.73110578 10.84176031 3.37276913 3.62282592 5.36114250 3.32433197 3.40519433 12.58005059 1.20355526 6.15965235 8.95364720 3.64700860 6.09212411 7.18926458 3.06737172 5.81860894 14.37367400 1.05408285 8.74027657 3.43899085 0.80824623 8.54511275 10.86511161 3.45219927 8.50379216 5.35798773 3.31054297 8.20825073 12.61624307 6.03615313 1.69686049 9.06506456 8.42030409 0.97298341 7.22532259 7.89554829 1.20853773 14.46944706 5.76205028 3.60489939 3.48479313 5.79472357 4.14745748 10.80470615 8.20042711 3.39586405 5.38123642 8.11452567 3.44975501 12.56269279 6.10805354 6.62384038 9.02795512 8.48264289 5.90084954 7.15208907 7.92591247 6.42389161 15.32020335 5.83324803 8.48218111 3.46282711 5.69747711 9.02149044 10.85719517 8.29882126 8.29483671 5.30974428 8.13414157 8.34271601 12.78068501 9.38825894 3.79370524 15.24759581 5.26696165 2.17370074 15.29823709 5.93779503 4.82484977 16.88690532 0.64439227 0.17695510 2.42621529 0.74100301 0.30868583 10.27768128 2.88447687 2.37468864 6.29324297 2.96195523 1.83327093 12.94495638 1.45151323 2.64674304 2.52576395 1.46875814 2.72366090 9.72715517 4.02163921 4.79926459 6.28100013 3.43327161 4.30465295 13.93423960 4.47973674 3.03892113 4.31775844 4.31660923 3.68214963 11.26568886 2.11706324 4.27239545 4.55941496 1.87573853 3.95780534 12.04692281 2.55189904 0.71328685 8.35220220 1.46287900 0.71952653 14.92466867 0.08340505 1.43866339 7.87971415 8.73646284 2.26196527 15.42144560 0.44175310 5.09899218 2.57529054 0.63772511 5.16482432 10.10863886 2.95125353 7.26048280 6.28910892 3.61195925 6.70529305 13.11015808 1.56248320 7.45986522 2.50370773 1.35047593 7.61258103 9.66018784 4.05656665 9.69745469 6.29069169 3.63581500 9.20970889 13.86126988 4.59099466 7.91575723 4.35307801 4.23280525 8.50858636 11.33556684 2.22235705 9.13944660 4.50718669 1.75991306 8.46595106 12.18051236 2.64684604 5.65475567 8.40204412 0.22680860 6.28753028 7.66556969 9.03575290 5.29383229 15.89059731 5.38392379 9.65426787 2.45359498 5.55520282 0.81078316 10.34840781 7.91223739 1.92802743 6.01402930 7.60566549 1.96229557 13.03676970 6.28553620 2.33640954 2.54175615 6.36658166 3.19261439 9.61538522 8.51294373 4.36385388 6.64819973 8.92903253 4.19144636 13.73298740 9.44877955 3.23773819 4.36017707 9.16950169 3.21019519 11.41730578 6.92645218 3.97820585 4.56292255 6.82927198 4.26315842 12.05689691 7.34094564 0.97882796 8.43504318 6.48494435 1.02349718 15.30118031 4.89956454 1.84076451 7.92183033 3.81916228 1.46999625 15.53472968 5.34721119 4.79373333 2.48187899 5.67529095 5.67096194 10.26804852 7.99725375 6.80777475 5.89550984 8.02165100 7.00935442 13.76359894 6.32564275 7.19928983 2.52386092 6.26554982 8.12358711 9.63228079 8.61514586 9.23336089 6.60172929 8.57960374 9.53944450 13.93168130 9.54610338 8.16156384 4.28925258 9.07396828 8.10289748 11.39115534 7.02883478 8.89157741 4.49464679 6.70229277 8.84992424 12.17074325 7.51064989 6.08996838 8.43386359 6.49970992 5.66550512 15.57746481 5.01576877 6.66898182 7.83503921 3.91479216 5.99732065 15.75309861 5.41208186 3.36111736 16.38282575 5.27430477 2.70503561 13.73384813 8.13949861 7.64869865 16.39466212 1.17472231 3.58636238 15.74907655 1.52803508 6.32439245 14.58637110 7.19517013 4.40689133 17.88813666 4.91061703 5.62190913 17.92926652 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 5.96058983 2.25686188 13.18979227 0.78475823 0.16158762 14.49377015 7.51575796 8.39130207 16.31952322 1.43100562 2.64049946 15.77881518 1.05868500 6.01890490 15.38619678 7.91246160 5.05467871 17.97311564 5.24390269 5.57069259 18.84410197 3.60217547 6.48161335 16.53060849 -------------------------------------------------------------------------------------------------------- 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 426139. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12073. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1347 Maximum index for augmentation-charges 1355 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4236884E+04 (-0.2386336E+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 = 46093.44081808 -Hartree energ DENC = -76199.26129600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.97445595 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00836139 eigenvalues EBANDS = -1930.32107273 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.88446032 eV energy without entropy = 4236.89282171 energy(sigma->0) = 4236.88724745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3369 total energy-change (2. order) :-0.4665188E+04 (-0.4566015E+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 = 46093.44081808 -Hartree energ DENC = -76199.26129600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.97445595 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01142549 eigenvalues EBANDS = -6595.52930117 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.30398124 eV energy without entropy = -428.31540673 energy(sigma->0) = -428.30778974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5146157E+03 (-0.5124388E+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 = 46093.44081808 -Hartree energ DENC = -76199.26129600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.97445595 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.17944628 eigenvalues EBANDS = -7110.31303933 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.91969862 eV energy without entropy = -943.09914489 energy(sigma->0) = -942.97951404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1225346E+02 (-0.1220803E+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 = 46093.44081808 -Hartree energ DENC = -76199.26129600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.97445595 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18432747 eigenvalues EBANDS = -7122.57138434 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.17316243 eV energy without entropy = -955.35748990 energy(sigma->0) = -955.23460492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.4028475E+00 (-0.4023074E+00) number of electron 560.0000467 magnetization augmentation part 51.8873972 magnetization Broyden mixing: rms(total) = 0.81261E+01 rms(broyden)= 0.81204E+01 rms(prec ) = 0.84388E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46093.44081808 -Hartree energ DENC = -76199.26129600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.97445595 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18384721 eigenvalues EBANDS = -7122.97375160 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.57600996 eV energy without entropy = -955.75985716 energy(sigma->0) = -955.63729236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) : 0.1079698E+03 (-0.4713752E+02) number of electron 560.0000392 magnetization augmentation part 42.2493858 magnetization Broyden mixing: rms(total) = 0.37641E+01 rms(broyden)= 0.37618E+01 rms(prec ) = 0.37979E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1329 1.1329 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46093.44081808 -Hartree energ DENC = -77526.85864854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.82309660 PAW double counting = 45898.33013179 -45501.70204753 entropy T*S EENTRO = 0.06701266 eigenvalues EBANDS = -5747.42375110 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.60621704 eV energy without entropy = -847.67322970 energy(sigma->0) = -847.62855459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3516 total energy-change (2. order) : 0.6245219E+00 (-0.1484177E+01) number of electron 560.0000392 magnetization augmentation part 41.5647826 magnetization Broyden mixing: rms(total) = 0.14816E+01 rms(broyden)= 0.14813E+01 rms(prec ) = 0.15113E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2871 1.2745 1.2997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46093.44081808 -Hartree energ DENC = -77744.30745758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.97456744 PAW double counting = 65490.01762625 -65093.07051768 entropy T*S EENTRO = 0.09981115 eigenvalues EBANDS = -5540.85371382 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.98169515 eV energy without entropy = -847.08150631 energy(sigma->0) = -847.01496554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.3075694E+00 (-0.1948808E+00) number of electron 560.0000396 magnetization augmentation part 41.7841569 magnetization Broyden mixing: rms(total) = 0.60570E+00 rms(broyden)= 0.60561E+00 rms(prec ) = 0.62546E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4769 1.0725 1.0725 2.2856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46093.44081808 -Hartree energ DENC = -77857.29894908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.04603832 PAW double counting = 75940.73263923 -75543.80972368 entropy T*S EENTRO = 0.02837523 eigenvalues EBANDS = -5431.53049482 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.67412573 eV energy without entropy = -846.70250096 energy(sigma->0) = -846.68358414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3489 total energy-change (2. order) : 0.7901536E-01 (-0.8290859E-01) number of electron 560.0000393 magnetization augmentation part 41.7079910 magnetization Broyden mixing: rms(total) = 0.15171E+00 rms(broyden)= 0.15149E+00 rms(prec ) = 0.16600E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3800 2.4857 1.1267 1.1267 0.7809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46093.44081808 -Hartree energ DENC = -77976.51148965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.05236459 PAW double counting = 82608.29173220 -82211.91596508 entropy T*S EENTRO = 0.03004831 eigenvalues EBANDS = -5316.69978982 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59511037 eV energy without entropy = -846.62515868 energy(sigma->0) = -846.60512647 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3318 total energy-change (2. order) : 0.4905104E-01 (-0.1560408E-01) number of electron 560.0000391 magnetization augmentation part 41.6727901 magnetization Broyden mixing: rms(total) = 0.14469E+00 rms(broyden)= 0.14431E+00 rms(prec ) = 0.16519E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1953 2.4880 1.1359 1.1359 0.6082 0.6082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46093.44081808 -Hartree energ DENC = -78008.47820979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.17292915 PAW double counting = 83244.63028044 -82848.28624757 entropy T*S EENTRO = 0.11120456 eigenvalues EBANDS = -5285.85400520 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.54605933 eV energy without entropy = -846.65726389 energy(sigma->0) = -846.58312752 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.2974059E-01 (-0.4659519E-02) number of electron 560.0000393 magnetization augmentation part 41.6766464 magnetization Broyden mixing: rms(total) = 0.97378E-01 rms(broyden)= 0.97162E-01 rms(prec ) = 0.11464E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1173 2.5095 1.3119 1.0621 0.7544 0.5330 0.5330 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46093.44081808 -Hartree energ DENC = -78009.57021541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.21739370 PAW double counting = 83152.46868113 -82756.10046908 entropy T*S EENTRO = 0.12884840 eigenvalues EBANDS = -5284.81854656 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51631874 eV energy without entropy = -846.64516714 energy(sigma->0) = -846.55926821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 4227 total energy-change (2. order) :-0.9305872E-03 (-0.1496396E-01) number of electron 560.0000392 magnetization augmentation part 41.6753204 magnetization Broyden mixing: rms(total) = 0.10245E+00 rms(broyden)= 0.10204E+00 rms(prec ) = 0.11814E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0648 2.5540 1.2954 1.0857 0.8425 0.8425 0.4169 0.4169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46093.44081808 -Hartree energ DENC = -78019.64991059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.38965867 PAW double counting = 82999.98085122 -82603.57650669 entropy T*S EENTRO = 0.13129432 eigenvalues EBANDS = -5274.95062532 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51724933 eV energy without entropy = -846.64854365 energy(sigma->0) = -846.56101410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3525 total energy-change (2. order) : 0.1367402E-01 (-0.1059532E-01) number of electron 560.0000392 magnetization augmentation part 41.6739981 magnetization Broyden mixing: rms(total) = 0.65853E-01 rms(broyden)= 0.65330E-01 rms(prec ) = 0.82030E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0509 2.5463 1.6022 0.9903 0.9248 0.8170 0.8170 0.3550 0.3550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46093.44081808 -Hartree energ DENC = -78029.35564842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.52890337 PAW double counting = 82943.10270579 -82546.66747219 entropy T*S EENTRO = 0.13731636 eigenvalues EBANDS = -5265.40736929 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50357532 eV energy without entropy = -846.64089167 energy(sigma->0) = -846.54934744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3651 total energy-change (2. order) : 0.2708990E-02 (-0.7121302E-02) number of electron 560.0000392 magnetization augmentation part 41.6722306 magnetization Broyden mixing: rms(total) = 0.59377E-01 rms(broyden)= 0.58971E-01 rms(prec ) = 0.71519E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0400 2.5650 1.8193 1.0253 1.0253 1.0135 0.5779 0.5779 0.3781 0.3781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46093.44081808 -Hartree energ DENC = -78039.78331970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.61046799 PAW double counting = 82756.04806246 -82359.57470885 entropy T*S EENTRO = 0.14300628 eigenvalues EBANDS = -5255.10236359 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50086633 eV energy without entropy = -846.64387261 energy(sigma->0) = -846.54853509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3516 total energy-change (2. order) : 0.6609550E-02 (-0.2716492E-02) number of electron 560.0000393 magnetization augmentation part 41.6734399 magnetization Broyden mixing: rms(total) = 0.30860E-01 rms(broyden)= 0.30697E-01 rms(prec ) = 0.39657E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0318 2.5530 2.2689 1.0289 1.0289 0.7241 0.7241 0.6285 0.6285 0.3669 0.3669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46093.44081808 -Hartree energ DENC = -78051.21736195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.69017893 PAW double counting = 82595.45162591 -82198.93301688 entropy T*S EENTRO = 0.14412118 eigenvalues EBANDS = -5243.78779304 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49425678 eV energy without entropy = -846.63837795 energy(sigma->0) = -846.54229717 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.1229281E-03 (-0.1233484E-02) number of electron 560.0000393 magnetization augmentation part 41.6736505 magnetization Broyden mixing: rms(total) = 0.34061E-01 rms(broyden)= 0.33955E-01 rms(prec ) = 0.43630E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0336 2.5858 2.2970 0.9750 0.9750 1.0454 1.0454 0.8722 0.4342 0.4342 0.3530 0.3530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46093.44081808 -Hartree energ DENC = -78060.08225930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73932731 PAW double counting = 82475.45167876 -82078.90196633 entropy T*S EENTRO = 0.14620927 eigenvalues EBANDS = -5235.00511263 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49413385 eV energy without entropy = -846.64034312 energy(sigma->0) = -846.54287027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.1742918E-03 (-0.7911925E-03) number of electron 560.0000393 magnetization augmentation part 41.6745633 magnetization Broyden mixing: rms(total) = 0.39446E-01 rms(broyden)= 0.39334E-01 rms(prec ) = 0.47458E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0574 2.5492 2.4895 1.2468 1.2468 1.0563 1.0563 0.7957 0.5505 0.5505 0.3755 0.3755 0.3958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46093.44081808 -Hartree energ DENC = -78067.96898670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76928415 PAW double counting = 82457.84198195 -82061.27813905 entropy T*S EENTRO = 0.14576001 eigenvalues EBANDS = -5227.16219758 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49430814 eV energy without entropy = -846.64006815 energy(sigma->0) = -846.54289481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3417 total energy-change (2. order) :-0.5461700E-03 (-0.8499525E-03) number of electron 560.0000392 magnetization augmentation part 41.6726373 magnetization Broyden mixing: rms(total) = 0.17580E-01 rms(broyden)= 0.17227E-01 rms(prec ) = 0.22869E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0363 2.6154 2.6154 1.2196 1.2196 1.0816 1.0816 0.7509 0.7509 0.5136 0.5136 0.3733 0.3733 0.3626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46093.44081808 -Hartree energ DENC = -78078.84123807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81521165 PAW double counting = 82439.49224297 -82042.91663977 entropy T*S EENTRO = 0.14866842 eigenvalues EBANDS = -5216.35108858 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49485431 eV energy without entropy = -846.64352273 energy(sigma->0) = -846.54441045 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1118043E-02 (-0.2998965E-03) number of electron 560.0000392 magnetization augmentation part 41.6725814 magnetization Broyden mixing: rms(total) = 0.11775E-01 rms(broyden)= 0.11699E-01 rms(prec ) = 0.15936E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0635 2.9843 2.6051 1.1661 1.1661 1.1452 1.1452 0.9586 0.9586 0.5383 0.5383 0.5330 0.3762 0.3762 0.3982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46093.44081808 -Hartree energ DENC = -78082.65629862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83293701 PAW double counting = 82422.73232771 -82026.15135365 entropy T*S EENTRO = 0.14883278 eigenvalues EBANDS = -5212.56040666 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49597235 eV energy without entropy = -846.64480513 energy(sigma->0) = -846.54558328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3039 total energy-change (2. order) :-0.2604465E-02 (-0.1431186E-03) number of electron 560.0000392 magnetization augmentation part 41.6725122 magnetization Broyden mixing: rms(total) = 0.99214E-02 rms(broyden)= 0.99036E-02 rms(prec ) = 0.12854E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0924 3.3906 2.5966 1.5728 1.0814 1.0814 1.0905 1.0905 1.0917 0.5395 0.5395 0.5906 0.5906 0.3752 0.3752 0.3795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46093.44081808 -Hartree energ DENC = -78089.46513932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85976493 PAW double counting = 82423.05972760 -82026.47300987 entropy T*S EENTRO = 0.14926779 eigenvalues EBANDS = -5205.78717704 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49857682 eV energy without entropy = -846.64784461 energy(sigma->0) = -846.54833275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.2634281E-02 (-0.5419688E-04) number of electron 560.0000392 magnetization augmentation part 41.6717918 magnetization Broyden mixing: rms(total) = 0.69249E-02 rms(broyden)= 0.69130E-02 rms(prec ) = 0.86057E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1475 4.1609 2.5914 1.9279 1.1302 1.1302 1.0941 0.9270 0.9270 0.8797 0.8797 0.5410 0.5410 0.3754 0.3754 0.4950 0.3844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46093.44081808 -Hartree energ DENC = -78094.71102794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87603264 PAW double counting = 82443.83958626 -82047.25379262 entropy T*S EENTRO = 0.14970908 eigenvalues EBANDS = -5200.55970761 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50121110 eV energy without entropy = -846.65092018 energy(sigma->0) = -846.55111413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.2351978E-02 (-0.3787605E-04) number of electron 560.0000393 magnetization augmentation part 41.6720245 magnetization Broyden mixing: rms(total) = 0.64467E-02 rms(broyden)= 0.64258E-02 rms(prec ) = 0.83221E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2146 5.0043 2.6252 2.3049 1.0772 1.0772 1.0930 1.0930 1.0275 0.9407 0.9407 0.7513 0.5320 0.5320 0.3753 0.3753 0.5149 0.3835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46093.44081808 -Hartree energ DENC = -78098.48938651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88316809 PAW double counting = 82460.76755871 -82064.18331977 entropy T*S EENTRO = 0.14983644 eigenvalues EBANDS = -5196.78940912 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50356308 eV energy without entropy = -846.65339952 energy(sigma->0) = -846.55350856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.1346822E-02 (-0.4083263E-04) number of electron 560.0000393 magnetization augmentation part 41.6717194 magnetization Broyden mixing: rms(total) = 0.24393E-02 rms(broyden)= 0.23935E-02 rms(prec ) = 0.30007E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2317 5.3889 2.6837 2.5396 1.1101 1.1101 1.1261 1.1261 1.1457 1.0677 0.7509 0.7509 0.5314 0.5314 0.6569 0.3753 0.3753 0.5181 0.3829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46093.44081808 -Hartree energ DENC = -78100.79777621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88560834 PAW double counting = 82473.07322615 -82076.49210669 entropy T*S EENTRO = 0.14991907 eigenvalues EBANDS = -5194.48176963 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50490990 eV energy without entropy = -846.65482896 energy(sigma->0) = -846.55488292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.7767319E-03 (-0.1367707E-04) number of electron 560.0000393 magnetization augmentation part 41.6718007 magnetization Broyden mixing: rms(total) = 0.27862E-02 rms(broyden)= 0.27718E-02 rms(prec ) = 0.33413E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2673 5.8228 2.7476 2.4945 1.4169 1.4169 1.1228 1.1228 1.0698 1.0698 0.8581 0.8581 0.6804 0.6804 0.5323 0.5323 0.3753 0.3753 0.5196 0.3833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46093.44081808 -Hartree energ DENC = -78101.73896735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88333320 PAW double counting = 82483.10395089 -82086.52546504 entropy T*S EENTRO = 0.14987098 eigenvalues EBANDS = -5193.53639839 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50568663 eV energy without entropy = -846.65555761 energy(sigma->0) = -846.55564362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2607 total energy-change (2. order) :-0.4124770E-03 (-0.5230373E-05) number of electron 560.0000392 magnetization augmentation part 41.6717338 magnetization Broyden mixing: rms(total) = 0.14145E-02 rms(broyden)= 0.14069E-02 rms(prec ) = 0.16930E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3183 6.6366 2.8245 2.4977 2.0375 1.1186 1.1186 1.0870 1.0870 1.1170 1.1170 0.7787 0.7787 0.7287 0.7287 0.5323 0.5323 0.3753 0.3753 0.3832 0.5111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46093.44081808 -Hartree energ DENC = -78102.22941526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88282052 PAW double counting = 82481.20362855 -82084.62594641 entropy T*S EENTRO = 0.14995099 eigenvalues EBANDS = -5193.04512656 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50609911 eV energy without entropy = -846.65605010 energy(sigma->0) = -846.55608277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2094 total energy-change (2. order) :-0.2636847E-03 (-0.2474928E-05) number of electron 560.0000392 magnetization augmentation part 41.6716702 magnetization Broyden mixing: rms(total) = 0.89300E-03 rms(broyden)= 0.88752E-03 rms(prec ) = 0.11501E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3515 7.2345 3.0976 2.5911 1.9619 1.3975 1.1006 1.1006 1.1492 1.1492 0.9519 0.9519 0.8622 0.7375 0.7375 0.5322 0.5322 0.6461 0.3753 0.3753 0.3832 0.5135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46093.44081808 -Hartree energ DENC = -78102.58217503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88278859 PAW double counting = 82480.61358200 -82084.03629148 entropy T*S EENTRO = 0.14989121 eigenvalues EBANDS = -5192.69214716 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50636279 eV energy without entropy = -846.65625400 energy(sigma->0) = -846.55632653 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1189469E-03 (-0.9344562E-06) number of electron 560.0000392 magnetization augmentation part 41.6716927 magnetization Broyden mixing: rms(total) = 0.57497E-03 rms(broyden)= 0.57090E-03 rms(prec ) = 0.69697E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3620 7.3863 3.2183 2.5799 2.2334 1.5810 1.1179 1.1179 1.0797 1.0797 1.1089 1.1089 0.8256 0.7276 0.7276 0.5322 0.5322 0.3753 0.3753 0.6990 0.6606 0.3832 0.5129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46093.44081808 -Hartree energ DENC = -78102.70390593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88249882 PAW double counting = 82481.24698719 -82084.66972637 entropy T*S EENTRO = 0.14978302 eigenvalues EBANDS = -5192.57010755 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50648174 eV energy without entropy = -846.65626476 energy(sigma->0) = -846.55640941 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.5580999E-04 (-0.5931226E-06) number of electron 560.0000392 magnetization augmentation part 41.6717011 magnetization Broyden mixing: rms(total) = 0.44442E-03 rms(broyden)= 0.44411E-03 rms(prec ) = 0.52691E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3580 7.5092 3.3378 2.5263 2.3177 1.6643 1.1176 1.1176 1.1331 1.1331 1.1120 1.1120 0.7519 0.7519 0.7773 0.7773 0.6917 0.6917 0.5323 0.5323 0.3753 0.3753 0.3832 0.5128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46093.44081808 -Hartree energ DENC = -78102.73946427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88259765 PAW double counting = 82479.65825303 -82083.08063457 entropy T*S EENTRO = 0.14977943 eigenvalues EBANDS = -5192.53505788 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50653755 eV energy without entropy = -846.65631698 energy(sigma->0) = -846.55646402 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.2541039E-04 (-0.2239242E-06) number of electron 560.0000392 magnetization augmentation part 41.6717135 magnetization Broyden mixing: rms(total) = 0.28411E-03 rms(broyden)= 0.28327E-03 rms(prec ) = 0.34595E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4132 7.7721 3.7322 2.5312 2.5312 2.2275 1.1098 1.1098 1.1554 1.1554 1.0154 1.0154 1.0834 1.0834 0.7594 0.7594 0.7523 0.7523 0.5323 0.5323 0.3753 0.3753 0.6601 0.3832 0.5130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46093.44081808 -Hartree energ DENC = -78102.73771030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88257359 PAW double counting = 82479.16030736 -82082.58255030 entropy T*S EENTRO = 0.14975921 eigenvalues EBANDS = -5192.53693160 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50656296 eV energy without entropy = -846.65632217 energy(sigma->0) = -846.55648270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1950 total energy-change (2. order) :-0.2111581E-04 (-0.1612524E-06) number of electron 560.0000392 magnetization augmentation part 41.6717048 magnetization Broyden mixing: rms(total) = 0.13562E-03 rms(broyden)= 0.13378E-03 rms(prec ) = 0.15837E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4335 8.0147 4.1938 2.7853 2.5690 2.1223 1.1192 1.1192 1.1950 1.1950 1.1903 1.0807 1.0807 0.8837 0.8411 0.8411 0.7661 0.7661 0.5323 0.5323 0.3753 0.3753 0.6808 0.6808 0.3832 0.5129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46093.44081808 -Hartree energ DENC = -78102.72751336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88275830 PAW double counting = 82478.89245765 -82082.31455565 entropy T*S EENTRO = 0.14972065 eigenvalues EBANDS = -5192.54744075 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50658408 eV energy without entropy = -846.65630473 energy(sigma->0) = -846.55649096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.4871988E-05 (-0.1220426E-06) number of electron 560.0000392 magnetization augmentation part 41.6717048 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46093.44081808 -Hartree energ DENC = -78102.72450128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88280336 PAW double counting = 82478.75831874 -82082.18035647 entropy T*S EENTRO = 0.14969477 eigenvalues EBANDS = -5192.55053714 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50658895 eV energy without entropy = -846.65628372 energy(sigma->0) = -846.55648721 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 (the 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-------------------------------------------------------------------------------------- Alpha Z 483.59719 483.59719 483.59719 Ewald 57522.06631 57552.49843-68981.31265 21.27408 295.52687 -182.50908 Hartree 67638.19146 67310.20108-56845.55881 34.65213 287.28106 -69.90389 E(xc) -2611.21134 -2609.33408 -2610.88428 0.85054 -0.11360 -0.42554 Local ************************117937.67390 -31.23101 -584.92126 210.67059 n-local -802.79033 -794.81977 -778.62163 -8.83800 -0.89166 -3.24149 augment 337.12351 331.09779 328.68798 -0.45452 0.27581 2.94385 Kinetic 10561.46246 10464.79881 10424.86117 -9.28172 2.86941 44.45142 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.4194430 -25.2676696 -41.5571262 6.9715047 0.0266334 1.9858624 in kB -11.1057249 -18.1988277 -29.9311726 5.0211680 0.0191825 1.4303008 external PRESSURE = -19.7452417 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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----------------------------------------------------------------------------------- 1.19571 1.27654 9.04834 -0.046627 0.021481 0.037471 3.58959 1.21708 7.20073 -0.060869 -0.048986 0.027266 2.95265 0.87360 14.27551 -0.095562 0.077755 0.060349 0.92656 3.88259 3.51145 -0.024828 -0.002551 0.085916 0.85831 3.73111 10.84176 -0.249448 0.297000 -0.694124 3.37277 3.62283 5.36114 0.018587 0.009713 0.076867 3.32433 3.40519 12.58005 0.041804 0.045633 -0.042671 1.20356 6.15965 8.95365 -0.042407 -0.152773 0.106418 3.64701 6.09212 7.18926 0.034471 0.017271 0.114540 3.06737 5.81861 14.37367 0.104872 0.051267 0.033586 1.05408 8.74028 3.43899 0.016436 0.001455 0.095135 0.80825 8.54511 10.86511 0.159922 -0.015358 -0.102502 3.45220 8.50379 5.35799 -0.001955 -0.043877 0.097286 3.31054 8.20825 12.61624 -0.088171 -0.061950 0.077413 6.03615 1.69686 9.06506 0.068377 -0.081819 -0.221329 8.42030 0.97298 7.22532 0.069453 0.003340 0.003511 7.89555 1.20854 14.46945 0.015447 0.001433 -0.023713 5.76205 3.60490 3.48479 0.011241 0.020560 0.082692 5.79472 4.14746 10.80471 -0.185900 0.884413 -0.272559 8.20043 3.39586 5.38124 0.033435 -0.002927 0.100074 8.11453 3.44976 12.56269 -0.025048 -0.002796 -0.019287 6.10805 6.62384 9.02796 -0.056312 -0.078379 0.119380 8.48264 5.90085 7.15209 -0.012075 0.032306 0.093639 7.92591 6.42389 15.32020 -0.010604 -0.005228 0.011862 5.83325 8.48218 3.46283 -0.001318 0.014217 0.089484 5.69748 9.02149 10.85720 0.397590 -0.662303 0.542212 8.29882 8.29484 5.30974 0.010858 -0.016713 0.128605 8.13414 8.34272 12.78069 0.002179 0.031726 0.008293 9.38826 3.79371 15.24760 0.054682 0.055611 -0.044966 5.26696 2.17370 15.29824 -0.019039 0.079364 0.125431 5.93780 4.82485 16.88691 0.076269 0.020039 0.117592 0.64439 0.17696 2.42622 -0.011054 -0.009112 -0.033466 0.74100 0.30869 10.27768 -0.124487 0.031310 -0.123429 2.88448 2.37469 6.29324 -0.005258 0.041878 -0.022531 2.96196 1.83327 12.94496 0.027210 0.026187 -0.030653 1.45151 2.64674 2.52576 0.006039 0.007279 -0.042274 1.46876 2.72366 9.72716 -0.026845 -0.088925 -0.051283 4.02164 4.79926 6.28100 0.008893 -0.111463 -0.061814 3.43327 4.30465 13.93424 -0.005226 -0.011301 0.072852 4.47974 3.03892 4.31776 0.056997 -0.021641 -0.052537 4.31661 3.68215 11.26569 -0.506708 -0.694302 1.301099 2.11706 4.27240 4.55941 -0.072663 0.018707 -0.056246 1.87574 3.95781 12.04692 0.014220 -0.014683 0.021405 2.55190 0.71329 8.35220 0.040934 0.000625 -0.028597 1.46288 0.71953 14.92467 -0.027645 -0.026069 -0.036963 0.08341 1.43866 7.87971 -0.020336 0.028227 -0.043775 8.73646 2.26197 15.42145 -0.051261 -0.003578 0.021276 0.44175 5.09899 2.57529 0.004444 -0.002260 -0.019877 0.63773 5.16482 10.10864 -0.233289 0.117411 -0.338042 2.95125 7.26048 6.28911 -0.024442 0.084855 -0.070661 3.61196 6.70529 13.11016 -0.042590 0.025554 0.030278 1.56248 7.45987 2.50371 0.002009 -0.013092 -0.034557 1.35048 7.61258 9.66019 -0.023604 0.091184 0.072935 4.05657 9.69745 6.29069 0.017106 -0.063085 -0.044676 3.63582 9.20971 13.86127 0.043954 -0.189026 -0.064093 4.59099 7.91576 4.35308 0.063212 0.008262 -0.045941 4.23281 8.50859 11.33557 0.412459 0.283250 -0.526158 2.22236 9.13945 4.50719 -0.070026 0.020925 -0.058162 1.75991 8.46595 12.18051 0.117520 0.030673 0.069086 2.64685 5.65476 8.40204 0.020773 0.022252 -0.055434 0.22681 6.28753 7.66557 0.008203 0.046296 -0.053120 9.03575 5.29383 15.89060 -0.017404 0.026427 0.000887 5.38392 9.65427 2.45359 0.028755 -0.018963 -0.029531 5.55520 0.81078 10.34841 0.079775 -0.049315 0.249752 7.91224 1.92803 6.01403 -0.024017 0.064668 -0.030181 7.60567 1.96230 13.03677 -0.007493 0.034073 0.010248 6.28554 2.33641 2.54176 -0.006768 -0.006167 -0.034162 6.36658 3.19261 9.61539 0.062666 -0.053064 0.195195 8.51294 4.36385 6.64820 -0.005993 -0.108332 -0.090010 8.92903 4.19145 13.73299 -0.012370 0.016272 0.033000 9.44878 3.23774 4.36018 0.094100 -0.016600 -0.078539 9.16950 3.21020 11.41731 1.097602 -0.314724 -1.737792 6.92645 3.97821 4.56292 -0.071883 0.021835 -0.052708 6.82927 4.26316 12.05690 -0.005267 -0.004874 -0.004309 7.34095 0.97883 8.43504 -0.100559 0.031234 0.065441 6.48494 1.02350 15.30118 -0.016040 -0.021078 -0.005787 4.89956 1.84076 7.92183 0.037767 0.014712 0.052690 3.81916 1.47000 15.53473 0.025887 0.027282 0.000640 5.34721 4.79373 2.48188 0.014016 0.009192 -0.048232 5.67529 5.67096 10.26805 -0.189162 0.029755 -0.323838 7.99725 6.80777 5.89551 -0.018863 0.075942 -0.070474 8.02165 7.00935 13.76360 0.037126 0.016282 -0.068946 6.32564 7.19929 2.52386 0.009545 0.001292 -0.031378 6.26555 8.12359 9.63228 -0.019941 0.121485 -0.051124 8.61515 9.23336 6.60173 0.006154 -0.074849 -0.062243 8.57960 9.53944 13.93168 0.064564 -0.002417 -0.011911 9.54610 8.16156 4.28925 0.094584 -0.005296 -0.074583 9.07397 8.10290 11.39116 -1.000774 0.229049 2.063490 7.02883 8.89158 4.49465 -0.085970 0.052849 -0.077857 6.70229 8.84992 12.17074 -0.063424 0.011526 -0.058168 7.51065 6.08997 8.43386 0.002002 -0.015052 -0.032044 6.49971 5.66551 15.57746 0.014897 0.039503 0.030589 5.01577 6.66898 7.83504 -0.034075 0.016047 -0.083988 3.91479 5.99732 15.75310 -0.052731 0.022154 -0.121269 5.41208 3.36112 16.38283 -0.055107 -0.176729 -0.139464 5.27430 2.70504 13.73385 -0.032173 0.013134 0.016421 8.13950 7.64870 16.39466 0.000719 0.001312 0.020348 1.17472 3.58636 15.74908 -0.009391 -0.026129 0.005206 1.52804 6.32439 14.58637 -0.024939 0.002825 -0.025938 7.19517 4.40689 17.88814 0.127043 -0.042558 0.047269 4.91062 5.62191 17.92927 0.140172 -0.075628 0.054603 0.95210 1.12076 2.52247 -0.000987 -0.003723 0.005181 1.89314 2.93082 1.70904 0.006763 -0.012045 0.018534 0.88183 5.99330 2.57623 -0.000576 -0.007640 0.010588 1.99364 7.70856 1.66965 0.001039 -0.009643 0.034019 5.71907 0.84666 2.54068 0.000946 -0.013160 -0.012550 6.66177 2.60193 1.68657 0.001537 -0.006230 0.023452 5.72170 5.71592 2.54705 0.005312 -0.006524 0.007995 6.71525 7.45201 1.67072 0.007628 -0.012500 0.030416 5.96059 2.25686 13.18979 0.027330 0.029542 -0.017100 0.78476 0.16159 14.49377 0.010130 0.022791 0.014979 7.51576 8.39130 16.31952 0.045977 0.017753 0.034692 1.43101 2.64050 15.77882 0.022853 0.028167 0.003744 1.05868 6.01890 15.38620 -0.049218 0.014601 -0.017758 7.91246 5.05468 17.97312 0.101569 -0.004734 -0.011461 5.24390 5.57069 18.84410 -0.005486 -0.050240 -0.129906 3.60218 6.48161 16.53061 -0.051851 0.021254 -0.004640 ----------------------------------------------------------------------------------- total drift: 0.027361 -0.034696 0.071929 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.5065889474 eV energy without entropy= -846.6562837204 energy(sigma->0) = -846.55648721 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.517 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.987 0.504 2.122 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 0.932 0.476 2.015 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.631 0.992 0.506 2.129 11 0.627 0.983 0.505 2.115 12 0.621 0.985 0.519 2.126 13 0.619 0.974 0.508 2.102 14 0.628 0.999 0.528 2.155 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.949 0.474 2.041 18 0.629 0.982 0.501 2.112 19 0.623 0.987 0.519 2.129 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 0.618 0.934 0.459 2.011 25 0.629 0.983 0.501 2.112 26 0.615 0.966 0.502 2.083 27 0.617 0.981 0.519 2.116 28 0.597 0.883 0.425 1.905 29 0.622 0.953 0.472 2.047 30 0.623 0.968 0.489 2.080 31 0.617 0.938 0.463 2.018 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.237 34 1.234 2.988 0.006 4.228 35 1.237 2.974 0.006 4.217 36 1.238 2.972 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.232 2.996 0.005 4.234 39 1.237 3.001 0.006 4.244 40 1.235 2.990 0.006 4.230 41 1.234 2.978 0.005 4.217 42 1.234 2.991 0.005 4.230 43 1.238 3.005 0.006 4.249 44 1.235 2.992 0.006 4.232 45 1.239 2.969 0.010 4.218 46 1.230 3.006 0.005 4.241 47 1.236 2.961 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 2.990 0.006 4.236 52 1.238 2.972 0.010 4.219 53 1.233 3.002 0.005 4.240 54 1.233 2.993 0.005 4.231 55 1.241 2.986 0.007 4.234 56 1.235 2.990 0.006 4.231 57 1.232 3.008 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 1.243 2.988 0.007 4.238 67 1.238 2.973 0.010 4.221 68 1.236 2.989 0.006 4.231 69 1.233 3.002 0.005 4.240 70 1.242 2.998 0.007 4.246 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 2.953 0.007 4.200 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 2.964 0.004 4.196 83 1.238 2.972 0.010 4.220 84 1.233 2.999 0.006 4.238 85 1.232 3.000 0.005 4.237 86 1.233 2.948 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 2.981 0.004 4.215 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 2.984 0.010 4.233 95 1.228 3.000 0.004 4.232 96 1.247 2.977 0.011 4.234 97 1.244 2.953 0.011 4.208 98 1.246 2.955 0.011 4.213 99 1.244 2.961 0.011 4.216 100 1.245 2.953 0.011 4.208 101 1.248 2.942 0.011 4.201 102 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 0.154 0.006 0.000 0.160 117 0.152 0.006 0.000 0.158 -------------------------------------------------- tot 108.14 239.30 16.10 363.54 total amount of memory used by VASP MPI-rank0 426139. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12073. 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): 1085.156 User time (sec): 873.343 System time (sec): 211.813 Elapsed time (sec): 1085.458 Maximum memory used (kb): 950472. Average memory used (kb): N/A Minor page faults: 348454 Major page faults: 0 Voluntary context switches: 25225