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 12:52:33 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 0.304 0.090 0.610- 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 1.60 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 0.342 0.351 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 0.317 0.597 0.614- 94 1.62 39 1.62 51 1.63 99 1.64 11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.083 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63 13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.340 0.842 0.539- 57 1.61 51 1.61 55 1.63 59 1.63 15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.811 0.124 0.617- 66 1.65 47 1.65 76 1.65 86 1.66 18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.595 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.833 0.354 0.536- 72 1.57 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 0.658 0.654- 92 1.64 97 1.64 82 1.67 62 1.69 25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.835 0.856 0.545- 90 1.64 82 1.66 88 1.69 86 1.72 29 0.964 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.67 30 0.541 0.223 0.653- 95 1.62 78 1.63 96 1.65 76 1.68 31 0.608 0.496 0.721- 95 1.64 92 1.66 101 1.66 100 1.66 32 0.066 0.018 0.104- 102 1.00 11 1.61 33 0.076 0.032 0.439- 12 1.62 1 1.63 34 0.296 0.244 0.269- 2 1.63 6 1.63 35 0.305 0.189 0.553- 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 0.354 0.442 0.595- 10 1.62 7 1.63 40 0.460 0.312 0.184- 6 1.63 18 1.63 41 0.443 0.378 0.481- 19 1.62 7 1.67 42 0.217 0.438 0.195- 6 1.63 4 1.63 43 0.193 0.407 0.514- 5 1.60 7 1.64 44 0.262 0.073 0.357- 1 1.63 2 1.63 45 0.151 0.074 0.637- 111 0.98 3 1.63 46 0.009 0.148 0.336- 16 1.62 1 1.62 47 0.896 0.232 0.658- 17 1.65 29 1.67 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 0.374 0.689 0.561- 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 0.867 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 0.926 0.541 0.678- 29 1.67 24 1.69 63 0.553 0.991 0.105- 106 1.00 25 1.61 64 0.570 0.083 0.442- 26 1.62 15 1.63 65 0.812 0.198 0.257- 16 1.62 20 1.62 66 0.781 0.201 0.556- 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 0.917 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 1.57 5 1.63 73 0.711 0.408 0.195- 20 1.62 18 1.63 74 0.701 0.437 0.515- 21 1.60 19 1.63 75 0.753 0.100 0.360- 15 1.62 16 1.62 76 0.666 0.105 0.653- 17 1.65 30 1.68 77 0.503 0.189 0.338- 15 1.62 2 1.62 78 0.393 0.149 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 0.824 0.718 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 0.882 0.979 0.594- 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 0.519- 28 1.64 26 1.66 91 0.771 0.625 0.360- 22 1.61 23 1.62 92 0.666 0.581 0.665- 24 1.64 31 1.66 93 0.515 0.684 0.334- 22 1.62 9 1.62 94 0.401 0.616 0.673- 117 0.95 10 1.62 95 0.553 0.346 0.699- 30 1.62 31 1.64 96 0.542 0.277 0.586- 110 0.98 30 1.65 97 0.833 0.783 0.700- 112 0.97 24 1.64 98 0.120 0.367 0.672- 113 0.98 29 1.62 99 0.158 0.649 0.623- 114 0.98 10 1.64 100 0.736 0.452 0.764- 115 0.97 31 1.66 101 0.504 0.579 0.765- 116 0.96 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 0.613 0.231 0.563- 96 0.98 111 0.081 0.017 0.619- 45 0.98 112 0.770 0.860 0.696- 97 0.97 113 0.147 0.270 0.673- 98 0.98 114 0.109 0.617 0.657- 99 0.98 115 0.810 0.518 0.767- 100 0.97 116 0.536 0.573 0.804- 101 0.96 117 0.370 0.667 0.706- 94 0.95 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 0.303668220 0.089782270 0.609532680 0.095087420 0.398446480 0.149884770 0.088083260 0.382900580 0.462775670 0.346126680 0.371788480 0.228837960 0.341741380 0.350597510 0.536992410 0.123513520 0.632127470 0.382182410 0.374270200 0.625197460 0.306870530 0.316674180 0.597462410 0.614305870 0.108174080 0.896961160 0.146791780 0.082945370 0.876932690 0.463772410 0.354278110 0.872692210 0.228703300 0.340408440 0.841747650 0.538596590 0.619453500 0.174138420 0.386938210 0.864124340 0.099851340 0.308409650 0.811025310 0.123521520 0.617365030 0.591324000 0.369948790 0.148746830 0.594677060 0.425628210 0.461194030 0.841559710 0.348496770 0.229695660 0.832729880 0.353999190 0.536160350 0.626832200 0.679764250 0.385354210 0.870521790 0.605568120 0.305283710 0.812575010 0.658081910 0.653650440 0.598630590 0.870474400 0.147809220 0.584697250 0.925820420 0.463434500 0.851657300 0.851248390 0.226644050 0.834930320 0.856239160 0.545410750 0.963583780 0.388488030 0.650609820 0.541092940 0.222662770 0.652686440 0.607761650 0.495623380 0.720903570 0.066130040 0.018159820 0.103561910 0.076044610 0.031678540 0.438698210 0.296016230 0.243699780 0.268624250 0.304673880 0.189361110 0.553067100 0.148959930 0.271619060 0.107811100 0.150729670 0.279512670 0.415199250 0.412716250 0.492519190 0.268101670 0.353933730 0.442098090 0.595160520 0.459728000 0.311865900 0.184301580 0.442987220 0.377876510 0.480870870 0.217261260 0.438449830 0.194616580 0.192543270 0.406501600 0.514338670 0.261885800 0.073200270 0.356510000 0.150509740 0.074127370 0.637156220 0.008559350 0.147641230 0.336342060 0.896195380 0.231594910 0.658230080 0.045334420 0.523278400 0.109925120 0.065445830 0.530034350 0.431482710 0.302869110 0.745098970 0.268447790 0.373579400 0.688850700 0.560783530 0.160348100 0.765560370 0.106869640 0.138591090 0.781232660 0.412340780 0.416300640 0.995190500 0.268515350 0.373272400 0.945124370 0.591562140 0.471145720 0.812345780 0.185809180 0.434386930 0.873184210 0.483853580 0.228066920 0.937925540 0.192387240 0.181058300 0.866966350 0.519853410 0.271629630 0.580313010 0.358637480 0.023275980 0.645250800 0.327201400 0.925524490 0.541413530 0.678460940 0.552519190 0.990758500 0.104730600 0.570096510 0.083205720 0.441717140 0.811984560 0.197861670 0.256706140 0.781237400 0.200890680 0.556188990 0.645046160 0.239771430 0.108493720 0.653363360 0.327638500 0.410428400 0.873631380 0.447835650 0.283775420 0.916580190 0.429775760 0.586066100 0.969670490 0.332269280 0.186112200 0.941009910 0.329442710 0.487342570 0.710819450 0.408258950 0.194766300 0.700654200 0.437263250 0.514671750 0.753356380 0.100451130 0.360046030 0.666330810 0.104840520 0.652906470 0.502812360 0.188906410 0.338139770 0.393296880 0.149217030 0.663275470 0.548751600 0.491951550 0.105937890 0.582420420 0.581976160 0.438287040 0.820709270 0.698640310 0.251647190 0.824028490 0.718471620 0.587090290 0.649162050 0.738819110 0.107729870 0.642995080 0.833674090 0.411149580 0.884119760 0.947563390 0.281791850 0.882253430 0.978621760 0.594342880 0.979658240 0.837571410 0.183084820 0.931205900 0.831550840 0.486226350 0.721326350 0.912488240 0.191851980 0.687608150 0.908153080 0.519415330 0.770772090 0.624976230 0.359995680 0.666052240 0.580609310 0.664600940 0.514737690 0.684396840 0.334435130 0.401297700 0.615941150 0.673277100 0.553286630 0.345756560 0.698673030 0.542285730 0.276700220 0.585877620 0.833133170 0.783412360 0.699711010 0.120381190 0.366713050 0.672297520 0.158205000 0.649155100 0.623177480 0.736439590 0.451999980 0.763940940 0.504226500 0.579173390 0.765123250 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 0.612642030 0.230606850 0.562663220 0.081288840 0.016673240 0.618611600 0.769936210 0.859902280 0.695765030 0.146794200 0.269674630 0.673450940 0.108939460 0.617321270 0.656971230 0.809860720 0.518482960 0.767492260 0.536448900 0.572679870 0.803681540 0.370207110 0.666673040 0.705613950 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 0.30366822 0.08978227 0.60953268 0.09508742 0.39844648 0.14988477 0.08808326 0.38290058 0.46277567 0.34612668 0.37178848 0.22883796 0.34174138 0.35059751 0.53699241 0.12351352 0.63212747 0.38218241 0.37427020 0.62519746 0.30687053 0.31667418 0.59746241 0.61430587 0.10817408 0.89696116 0.14679178 0.08294537 0.87693269 0.46377241 0.35427811 0.87269221 0.22870330 0.34040844 0.84174765 0.53859659 0.61945350 0.17413842 0.38693821 0.86412434 0.09985134 0.30840965 0.81102531 0.12352152 0.61736503 0.59132400 0.36994879 0.14874683 0.59467706 0.42562821 0.46119403 0.84155971 0.34849677 0.22969566 0.83272988 0.35399919 0.53616035 0.62683220 0.67976425 0.38535421 0.87052179 0.60556812 0.30528371 0.81257501 0.65808191 0.65365044 0.59863059 0.87047440 0.14780922 0.58469725 0.92582042 0.46343450 0.85165730 0.85124839 0.22664405 0.83493032 0.85623916 0.54541075 0.96358378 0.38848803 0.65060982 0.54109294 0.22266277 0.65268644 0.60776165 0.49562338 0.72090357 0.06613004 0.01815982 0.10356191 0.07604461 0.03167854 0.43869821 0.29601623 0.24369978 0.26862425 0.30467388 0.18936111 0.55306710 0.14895993 0.27161906 0.10781110 0.15072967 0.27951267 0.41519925 0.41271625 0.49251919 0.26810167 0.35393373 0.44209809 0.59516052 0.45972800 0.31186590 0.18430158 0.44298722 0.37787651 0.48087087 0.21726126 0.43844983 0.19461658 0.19254327 0.40650160 0.51433867 0.26188580 0.07320027 0.35651000 0.15050974 0.07412737 0.63715622 0.00855935 0.14764123 0.33634206 0.89619538 0.23159491 0.65823008 0.04533442 0.52327840 0.10992512 0.06544583 0.53003435 0.43148271 0.30286911 0.74509897 0.26844779 0.37357940 0.68885070 0.56078353 0.16034810 0.76556037 0.10686964 0.13859109 0.78123266 0.41234078 0.41630064 0.99519050 0.26851535 0.37327240 0.94512437 0.59156214 0.47114572 0.81234578 0.18580918 0.43438693 0.87318421 0.48385358 0.22806692 0.93792554 0.19238724 0.18105830 0.86696635 0.51985341 0.27162963 0.58031301 0.35863748 0.02327598 0.64525080 0.32720140 0.92552449 0.54141353 0.67846094 0.55251919 0.99075850 0.10473060 0.57009651 0.08320572 0.44171714 0.81198456 0.19786167 0.25670614 0.78123740 0.20089068 0.55618899 0.64504616 0.23977143 0.10849372 0.65336336 0.32763850 0.41042840 0.87363138 0.44783565 0.28377542 0.91658019 0.42977576 0.58606610 0.96967049 0.33226928 0.18611220 0.94100991 0.32944271 0.48734257 0.71081945 0.40825895 0.19476630 0.70065420 0.43726325 0.51467175 0.75335638 0.10045113 0.36004603 0.66633081 0.10484052 0.65290647 0.50281236 0.18890641 0.33813977 0.39329688 0.14921703 0.66327547 0.54875160 0.49195155 0.10593789 0.58242042 0.58197616 0.43828704 0.82070927 0.69864031 0.25164719 0.82402849 0.71847162 0.58709029 0.64916205 0.73881911 0.10772987 0.64299508 0.83367409 0.41114958 0.88411976 0.94756339 0.28179185 0.88225343 0.97862176 0.59434288 0.97965824 0.83757141 0.18308482 0.93120590 0.83155084 0.48622635 0.72132635 0.91248824 0.19185198 0.68760815 0.90815308 0.51941533 0.77077209 0.62497623 0.35999568 0.66605224 0.58060931 0.66460094 0.51473769 0.68439684 0.33443513 0.40129770 0.61594115 0.67327710 0.55328663 0.34575656 0.69867303 0.54228573 0.27670022 0.58587762 0.83313317 0.78341236 0.69971101 0.12038119 0.36671305 0.67229752 0.15820500 0.64915510 0.62317748 0.73643959 0.45199998 0.76394094 0.50422650 0.57917339 0.76512325 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 0.61264203 0.23060685 0.56266322 0.08128884 0.01667324 0.61861160 0.76993621 0.85990228 0.69576503 0.14679420 0.26967463 0.67345094 0.10893946 0.61732127 0.65697123 0.80986072 0.51848296 0.76749226 0.53644890 0.57267987 0.80368154 0.37020711 0.66667304 0.70561395 position of ions in cartesian coordinates (Angst): 1.19570806 1.27653525 9.04833884 3.58958688 1.21708077 7.20073219 2.95904031 0.87486717 14.27993658 0.92656225 3.88259000 3.51145243 0.85831147 3.73110578 10.84176031 3.37276913 3.62282592 5.36114250 3.33003736 3.41633433 12.58048634 1.20355526 6.15965235 8.95364720 3.64700860 6.09212411 7.18926458 3.08577455 5.82186491 14.39176134 1.05408285 8.74027657 3.43899085 0.80824623 8.54511275 10.86511161 3.45219927 8.50379216 5.35798773 3.31704877 8.20225846 12.61806856 6.03615313 1.69686049 9.06506456 8.42030409 0.97298341 7.22532259 7.90289015 1.20363322 14.46343037 5.76205028 3.60489939 3.48479313 5.79472357 4.14745748 10.80470615 8.20042711 3.39586405 5.38123642 8.11438642 3.44948139 12.56099311 6.10805354 6.62384038 9.02795512 8.48264289 5.90084954 7.15208907 7.91799092 6.41256072 15.31351334 5.83324803 8.48218111 3.46282711 5.69747711 9.02149044 10.85719517 8.29882126 8.29483671 5.30974428 8.13582822 8.34346837 12.77770852 9.38946870 3.78555168 15.24227867 5.27258276 2.16969728 15.29092906 5.92222400 4.82951281 16.88909815 0.64439227 0.17695510 2.42621529 0.74100301 0.30868583 10.27768128 2.88447687 2.37468864 6.29324297 2.96883978 1.84519525 12.95707904 1.45151323 2.64674304 2.52576395 1.46875814 2.72366090 9.72715517 4.02163921 4.79926459 6.28100013 3.44884352 4.30794526 13.94323021 4.47973674 3.03892113 4.31775844 4.31660923 3.68214963 11.26568886 2.11706324 4.27239545 4.55941496 1.87620324 3.96108167 12.04976177 2.55189904 0.71328685 8.35220220 1.46661507 0.72232081 14.92709203 0.08340505 1.43866339 7.87971415 8.73281457 2.25673491 15.42080368 0.44175310 5.09899218 2.57529054 0.63772511 5.16482432 10.10863886 2.95125353 7.26048280 6.28910892 3.64027722 6.71238165 13.13785709 1.56248320 7.45986522 2.50370773 1.35047593 7.61258103 9.66018784 4.05656665 9.69745469 6.29069169 3.63728571 9.20959430 13.85892852 4.59099466 7.91575723 4.35307801 4.23280525 8.50858636 11.33556684 2.22235705 9.13944660 4.50718669 1.76429001 8.44799754 12.17895934 2.64684604 5.65475567 8.40204412 0.22680860 6.28753028 7.66556969 9.01860680 5.27570669 15.89476579 5.38392379 9.65426787 2.45359498 5.55520282 0.81078316 10.34840781 7.91223739 1.92802743 6.01402930 7.61262722 1.95754307 13.03021768 6.28553620 2.33640954 2.54175615 6.36658166 3.19261439 9.61538522 8.51294373 4.36385388 6.64819973 8.93145068 4.18787253 13.73016905 9.44877955 3.23773819 4.36017707 9.16950169 3.21019519 11.41730578 6.92645218 3.97820585 4.56292255 6.82739873 4.26083303 12.05756506 7.34094564 0.97882796 8.43504318 6.49294064 1.02159958 15.29608385 4.89956454 1.84076451 7.92183033 3.83241065 1.45401849 15.53900546 5.34721119 4.79373333 2.48187899 5.67529095 5.67096194 10.26804852 7.99725375 6.80777475 5.89550984 8.02959730 7.00101738 13.75416345 6.32564275 7.19928983 2.52386092 6.26554982 8.12358711 9.63228079 8.61514586 9.23336089 6.60172929 8.59695974 9.53600359 13.92407480 9.54610338 8.16156384 4.28925258 9.07396828 8.10289748 11.39115534 7.02883478 8.89157741 4.49464679 6.70027385 8.84933422 12.16869614 7.51064989 6.08996838 8.43386359 6.49022616 5.65764291 15.57005815 5.01576877 6.66898182 7.83503921 3.91037320 6.00192767 15.77332045 5.39140197 3.36916256 16.36828817 5.28420568 2.69625549 13.72575340 8.11831621 7.63382073 16.39260563 1.17303284 3.57336931 15.75037116 1.54160015 6.32557502 14.59960258 7.17610303 4.40443245 17.89736388 4.91334437 5.64365085 17.92506266 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 5.96977999 2.24710694 13.18189387 0.79210447 0.16246939 14.49263461 7.50250481 8.37916299 16.30016048 1.43040966 2.62779589 15.77739312 1.06154096 6.01537600 15.39131175 7.89154201 5.05226388 17.98056307 5.22732975 5.58037591 18.82839394 3.60741655 6.49627544 16.53089782 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468 maximum and minimum number of plane-waves per node : 40468 40373 maximum number of plane-waves: 40468 maximum index in each direction: IXMAX= 15 IYMAX= 15 IZMAX= 38 IXMIN= -16 IYMIN= -16 IZMIN= -38 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 64 to avoid them WARNING: aliasing errors must be expected set NGY to 64 to avoid them WARNING: aliasing errors must be expected set NGZ to 160 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 426140. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12074. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1347 Maximum index for augmentation-charges 1355 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4237519E+04 (-0.2386454E+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 = 46085.10784304 -Hartree energ DENC = -76189.32250357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.04028958 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00668011 eigenvalues EBANDS = -1931.35941977 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4237.51944557 eV energy without entropy = 4237.52612568 energy(sigma->0) = 4237.52167227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.4665771E+04 (-0.4566859E+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 = 46085.10784304 -Hartree energ DENC = -76189.32250357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.04028958 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01075027 eigenvalues EBANDS = -6597.14817808 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.25188236 eV energy without entropy = -428.26263263 energy(sigma->0) = -428.25546579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5146924E+03 (-0.5125084E+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 = 46085.10784304 -Hartree energ DENC = -76189.32250357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.04028958 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.16690015 eigenvalues EBANDS = -7111.99677593 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.94433034 eV energy without entropy = -943.11123049 energy(sigma->0) = -942.99996372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1226741E+02 (-0.1222198E+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 = 46085.10784304 -Hartree energ DENC = -76189.32250357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.04028958 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.17133310 eigenvalues EBANDS = -7124.26861976 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.21174122 eV energy without entropy = -955.38307431 energy(sigma->0) = -955.26885225 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.3974241E+00 (-0.3968863E+00) number of electron 560.0000541 magnetization augmentation part 51.8977467 magnetization Broyden mixing: rms(total) = 0.81271E+01 rms(broyden)= 0.81214E+01 rms(prec ) = 0.84398E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.10784304 -Hartree energ DENC = -76189.32250357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.04028958 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.17105825 eigenvalues EBANDS = -7124.66576897 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.60916527 eV energy without entropy = -955.78022352 energy(sigma->0) = -955.66618469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) : 0.1080421E+03 (-0.4716199E+02) number of electron 560.0000452 magnetization augmentation part 42.2586640 magnetization Broyden mixing: rms(total) = 0.37645E+01 rms(broyden)= 0.37622E+01 rms(prec ) = 0.37983E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1331 1.1331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.10784304 -Hartree energ DENC = -77515.37096540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.92160039 PAW double counting = 45900.18494643 -45503.56954555 entropy T*S EENTRO = 0.06638804 eigenvalues EBANDS = -5750.62449324 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.56705530 eV energy without entropy = -847.63344334 energy(sigma->0) = -847.58918464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3516 total energy-change (2. order) : 0.6202592E+00 (-0.1481065E+01) number of electron 560.0000451 magnetization augmentation part 41.5733017 magnetization Broyden mixing: rms(total) = 0.14812E+01 rms(broyden)= 0.14810E+01 rms(prec ) = 0.15111E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2865 1.2865 1.2865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.10784304 -Hartree energ DENC = -77732.98970554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.08990741 PAW double counting = 65502.34550033 -65105.41838565 entropy T*S EENTRO = 0.10128811 eigenvalues EBANDS = -5543.90041483 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.94679615 eV energy without entropy = -847.04808425 energy(sigma->0) = -846.98055885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.3015093E+00 (-0.2125344E+00) number of electron 560.0000456 magnetization augmentation part 41.7920083 magnetization Broyden mixing: rms(total) = 0.60645E+00 rms(broyden)= 0.60637E+00 rms(prec ) = 0.62578E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4768 1.0713 1.0713 2.2879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.10784304 -Hartree energ DENC = -77845.47755933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.16520635 PAW double counting = 75931.90877466 -75535.00730390 entropy T*S EENTRO = 0.02111277 eigenvalues EBANDS = -5435.08053140 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.64528683 eV energy without entropy = -846.66639961 energy(sigma->0) = -846.65232442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3327 total energy-change (2. order) : 0.9914777E-01 (-0.7810948E-01) number of electron 560.0000453 magnetization augmentation part 41.7172257 magnetization Broyden mixing: rms(total) = 0.15098E+00 rms(broyden)= 0.15074E+00 rms(prec ) = 0.16572E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3853 2.4781 1.1284 1.1284 0.8065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.10784304 -Hartree energ DENC = -77962.36486241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.17567118 PAW double counting = 82637.61179868 -82241.25839999 entropy T*S EENTRO = 0.04404569 eigenvalues EBANDS = -5322.57940625 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.54613907 eV energy without entropy = -846.59018475 energy(sigma->0) = -846.56082096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3417 total energy-change (2. order) : 0.4293519E-01 (-0.1597733E-01) number of electron 560.0000455 magnetization augmentation part 41.6835625 magnetization Broyden mixing: rms(total) = 0.10920E+00 rms(broyden)= 0.10886E+00 rms(prec ) = 0.12763E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2709 2.5023 1.3318 1.0451 0.8354 0.6401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.10784304 -Hartree energ DENC = -77993.11897639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.28783933 PAW double counting = 83227.11581079 -82830.79319436 entropy T*S EENTRO = 0.10127788 eigenvalues EBANDS = -5292.92097516 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50320388 eV energy without entropy = -846.60448176 energy(sigma->0) = -846.53696317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3525 total energy-change (2. order) : 0.1907400E-01 (-0.4980040E-02) number of electron 560.0000453 magnetization augmentation part 41.6807548 magnetization Broyden mixing: rms(total) = 0.99256E-01 rms(broyden)= 0.98794E-01 rms(prec ) = 0.11163E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2254 2.5408 1.4142 1.0527 0.9773 0.9773 0.3903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.10784304 -Hartree energ DENC = -78006.92201230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.48688842 PAW double counting = 83036.76537007 -82640.39031242 entropy T*S EENTRO = 0.13075893 eigenvalues EBANDS = -5279.37983659 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48412987 eV energy without entropy = -846.61488880 energy(sigma->0) = -846.52771618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3669 total energy-change (2. order) : 0.1257344E-01 (-0.9394331E-02) number of electron 560.0000454 magnetization augmentation part 41.6847668 magnetization Broyden mixing: rms(total) = 0.71342E-01 rms(broyden)= 0.70893E-01 rms(prec ) = 0.84211E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1424 2.5612 1.3417 1.0823 1.0380 1.0380 0.6053 0.3301 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.10784304 -Hartree energ DENC = -78016.90631153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.62690526 PAW double counting = 82870.35401748 -82473.92454245 entropy T*S EENTRO = 0.13123781 eigenvalues EBANDS = -5269.57787702 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47155643 eV energy without entropy = -846.60279424 energy(sigma->0) = -846.51530237 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3462 total energy-change (2. order) : 0.1137579E-02 (-0.5456444E-02) number of electron 560.0000453 magnetization augmentation part 41.6835382 magnetization Broyden mixing: rms(total) = 0.55035E-01 rms(broyden)= 0.54623E-01 rms(prec ) = 0.74256E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1372 2.5469 1.9852 0.9957 0.9957 0.9612 0.8731 0.3700 0.3700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.10784304 -Hartree energ DENC = -78024.93476763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.69586419 PAW double counting = 82846.71518861 -82450.27463066 entropy T*S EENTRO = 0.13450481 eigenvalues EBANDS = -5261.63159220 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47041885 eV energy without entropy = -846.60492366 energy(sigma->0) = -846.51525379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3336 total energy-change (2. order) : 0.4620200E-02 (-0.7565657E-02) number of electron 560.0000454 magnetization augmentation part 41.6844134 magnetization Broyden mixing: rms(total) = 0.62646E-01 rms(broyden)= 0.62018E-01 rms(prec ) = 0.80251E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1160 2.5531 2.0066 1.1298 1.1298 0.9841 0.9841 0.6976 0.3183 0.2408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.10784304 -Hartree energ DENC = -78036.73171885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79567845 PAW double counting = 82597.57290220 -82201.08152729 entropy T*S EENTRO = 0.14028090 eigenvalues EBANDS = -5249.98642807 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46579865 eV energy without entropy = -846.60607955 energy(sigma->0) = -846.51255895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.5833350E-02 (-0.1396077E-02) number of electron 560.0000453 magnetization augmentation part 41.6796268 magnetization Broyden mixing: rms(total) = 0.20795E-01 rms(broyden)= 0.20493E-01 rms(prec ) = 0.29427E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1301 2.5738 2.4044 1.1795 1.1795 1.0386 1.0386 0.7980 0.5128 0.3304 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.10784304 -Hartree energ DENC = -78046.94288953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86269395 PAW double counting = 82530.26644052 -82133.75768279 entropy T*S EENTRO = 0.14164350 eigenvalues EBANDS = -5239.85518498 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45996530 eV energy without entropy = -846.60160880 energy(sigma->0) = -846.50717980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.3030161E-03 (-0.6085713E-03) number of electron 560.0000453 magnetization augmentation part 41.6808745 magnetization Broyden mixing: rms(total) = 0.15061E-01 rms(broyden)= 0.15001E-01 rms(prec ) = 0.22854E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1218 2.6342 2.5433 1.1819 1.1819 1.0796 1.0796 0.8103 0.8103 0.4469 0.3315 0.2407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.10784304 -Hartree energ DENC = -78057.47744738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91314885 PAW double counting = 82437.91203004 -82041.37334709 entropy T*S EENTRO = 0.14319501 eigenvalues EBANDS = -5229.40286177 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46026832 eV energy without entropy = -846.60346333 energy(sigma->0) = -846.50799999 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.1265054E-02 (-0.2397363E-03) number of electron 560.0000453 magnetization augmentation part 41.6824496 magnetization Broyden mixing: rms(total) = 0.16494E-01 rms(broyden)= 0.16474E-01 rms(prec ) = 0.23622E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1504 2.8694 2.5670 1.3107 1.3107 1.1407 1.1407 0.8724 0.8724 0.7053 0.4407 0.3320 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.10784304 -Hartree energ DENC = -78065.50227663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.93516820 PAW double counting = 82416.63424410 -82020.08129133 entropy T*S EENTRO = 0.14475061 eigenvalues EBANDS = -5221.41714234 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46153337 eV energy without entropy = -846.60628398 energy(sigma->0) = -846.50978357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3039 total energy-change (2. order) :-0.2512058E-02 (-0.1572106E-03) number of electron 560.0000453 magnetization augmentation part 41.6821889 magnetization Broyden mixing: rms(total) = 0.95718E-02 rms(broyden)= 0.95326E-02 rms(prec ) = 0.13372E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1983 3.2360 2.5697 1.9716 1.0693 1.0693 1.1035 1.1035 1.0616 0.7657 0.6233 0.4307 0.3316 0.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.10784304 -Hartree energ DENC = -78075.19535615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96735633 PAW double counting = 82424.09764569 -82027.53719557 entropy T*S EENTRO = 0.14588742 eigenvalues EBANDS = -5211.76739718 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46404543 eV energy without entropy = -846.60993285 energy(sigma->0) = -846.51267457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.3384925E-02 (-0.1087875E-03) number of electron 560.0000453 magnetization augmentation part 41.6809364 magnetization Broyden mixing: rms(total) = 0.84543E-02 rms(broyden)= 0.83480E-02 rms(prec ) = 0.11353E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2381 3.6254 2.5903 2.3385 1.2328 1.2328 1.0168 1.0168 0.9728 0.8627 0.8627 0.5743 0.4328 0.3320 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.10784304 -Hartree energ DENC = -78082.85848739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99421069 PAW double counting = 82452.52138691 -82055.96118903 entropy T*S EENTRO = 0.14649343 eigenvalues EBANDS = -5204.13485899 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46743035 eV energy without entropy = -846.61392378 energy(sigma->0) = -846.51626150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.2571439E-02 (-0.9831210E-04) number of electron 560.0000453 magnetization augmentation part 41.6804913 magnetization Broyden mixing: rms(total) = 0.93281E-02 rms(broyden)= 0.93134E-02 rms(prec ) = 0.11289E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2321 4.1790 2.5953 2.1085 1.3120 1.3120 1.0635 1.0635 1.0755 0.8448 0.8448 0.5361 0.5361 0.4365 0.3318 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.10784304 -Hartree energ DENC = -78087.46416472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.00553247 PAW double counting = 82472.26064894 -82075.70313746 entropy T*S EENTRO = 0.14718877 eigenvalues EBANDS = -5199.54108380 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47000179 eV energy without entropy = -846.61719056 energy(sigma->0) = -846.51906471 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3399 total energy-change (2. order) :-0.1054780E-02 (-0.4337190E-04) number of electron 560.0000453 magnetization augmentation part 41.6800582 magnetization Broyden mixing: rms(total) = 0.41101E-02 rms(broyden)= 0.40329E-02 rms(prec ) = 0.50565E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2280 4.6806 2.6210 2.1995 1.3125 1.3125 1.1010 1.0332 1.0332 0.8633 0.8633 0.5493 0.5493 0.5244 0.4303 0.3318 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.10784304 -Hartree energ DENC = -78089.47403835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01195359 PAW double counting = 82469.26152714 -82072.70411451 entropy T*S EENTRO = 0.14752459 eigenvalues EBANDS = -5197.53892307 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47105657 eV energy without entropy = -846.61858116 energy(sigma->0) = -846.52023143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.7436649E-03 (-0.1640296E-04) number of electron 560.0000453 magnetization augmentation part 41.6800789 magnetization Broyden mixing: rms(total) = 0.33379E-02 rms(broyden)= 0.33306E-02 rms(prec ) = 0.42204E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2801 5.1844 2.6304 2.4950 1.3532 1.3532 1.1121 1.1121 1.1647 0.9202 0.9202 0.7422 0.7422 0.5735 0.2421 0.3318 0.4369 0.4466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.10784304 -Hartree energ DENC = -78090.51701111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01073194 PAW double counting = 82475.48219524 -82078.92555198 entropy T*S EENTRO = 0.14729749 eigenvalues EBANDS = -5196.49447585 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47180024 eV energy without entropy = -846.61909773 energy(sigma->0) = -846.52089940 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.8395075E-03 (-0.1507652E-04) number of electron 560.0000453 magnetization augmentation part 41.6808302 magnetization Broyden mixing: rms(total) = 0.22286E-02 rms(broyden)= 0.22127E-02 rms(prec ) = 0.26497E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3518 6.2578 2.6851 2.6851 1.7419 1.1741 1.1741 1.1896 1.0947 1.0947 0.8579 0.8579 0.7441 0.7441 0.5748 0.2421 0.3319 0.4266 0.4559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.10784304 -Hartree energ DENC = -78091.43460995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.00511497 PAW double counting = 82486.84725862 -82090.29210221 entropy T*S EENTRO = 0.14718664 eigenvalues EBANDS = -5195.57050185 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47263974 eV energy without entropy = -846.61982639 energy(sigma->0) = -846.52170196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2796 total energy-change (2. order) :-0.5031175E-03 (-0.7061485E-05) number of electron 560.0000453 magnetization augmentation part 41.6806021 magnetization Broyden mixing: rms(total) = 0.19552E-02 rms(broyden)= 0.19412E-02 rms(prec ) = 0.22632E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3479 6.5922 2.8075 2.3526 2.3526 1.2207 1.2207 1.0646 1.0646 0.9920 0.9920 0.7589 0.7589 0.7220 0.7220 0.2421 0.3319 0.5153 0.4742 0.4245 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.10784304 -Hartree energ DENC = -78092.13512696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.00791704 PAW double counting = 82488.41028737 -82091.85739286 entropy T*S EENTRO = 0.14697830 eigenvalues EBANDS = -5194.87081977 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47314286 eV energy without entropy = -846.62012116 energy(sigma->0) = -846.52213563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) :-0.1164477E-03 (-0.3253504E-05) number of electron 560.0000453 magnetization augmentation part 41.6804926 magnetization Broyden mixing: rms(total) = 0.14927E-02 rms(broyden)= 0.14811E-02 rms(prec ) = 0.18580E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3398 6.8474 2.9193 2.5193 1.6519 1.6519 1.0918 1.0918 1.1344 1.1344 0.9374 0.9374 0.8130 0.8130 0.6606 0.6606 0.2421 0.3319 0.4880 0.4528 0.4161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.10784304 -Hartree energ DENC = -78092.31908045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.00820513 PAW double counting = 82485.36942779 -82088.81655416 entropy T*S EENTRO = 0.14714442 eigenvalues EBANDS = -5194.68741607 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47325931 eV energy without entropy = -846.62040373 energy(sigma->0) = -846.52230745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1950 total energy-change (2. order) :-0.1019822E-03 (-0.9474839E-06) number of electron 560.0000453 magnetization augmentation part 41.6804607 magnetization Broyden mixing: rms(total) = 0.74503E-03 rms(broyden)= 0.73547E-03 rms(prec ) = 0.92339E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3961 7.2447 3.1416 2.4600 2.4600 1.7357 1.1907 1.1907 1.0972 1.0972 0.9970 0.9970 0.7583 0.7583 0.8327 0.8327 0.6150 0.2421 0.3319 0.4592 0.4592 0.4164 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.10784304 -Hartree energ DENC = -78092.38354066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.00823920 PAW double counting = 82485.93005718 -82089.37742389 entropy T*S EENTRO = 0.14703200 eigenvalues EBANDS = -5194.62273915 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47336129 eV energy without entropy = -846.62039329 energy(sigma->0) = -846.52237196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1492369E-03 (-0.1241319E-05) number of electron 560.0000453 magnetization augmentation part 41.6803494 magnetization Broyden mixing: rms(total) = 0.48413E-03 rms(broyden)= 0.48213E-03 rms(prec ) = 0.59804E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3980 7.5802 3.3780 2.5534 2.5534 1.3122 1.3122 1.1577 1.1577 1.0124 1.0124 1.0097 1.0097 0.7669 0.7669 0.8143 0.8143 0.6307 0.2421 0.3319 0.4614 0.4614 0.4175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.10784304 -Hartree energ DENC = -78092.54268823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.00917552 PAW double counting = 82483.48422240 -82086.93157972 entropy T*S EENTRO = 0.14699287 eigenvalues EBANDS = -5194.46464739 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47351053 eV energy without entropy = -846.62050340 energy(sigma->0) = -846.52250815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.2544637E-04 (-0.4722953E-06) number of electron 560.0000453 magnetization augmentation part 41.6803490 magnetization Broyden mixing: rms(total) = 0.31585E-03 rms(broyden)= 0.31450E-03 rms(prec ) = 0.35763E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3883 7.6081 3.4017 2.5993 2.5993 1.2611 1.2611 1.3299 1.3299 1.1796 1.1796 0.9683 0.9683 0.7574 0.7574 0.8393 0.6994 0.6994 0.2421 0.5805 0.3319 0.4602 0.4602 0.4177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.10784304 -Hartree energ DENC = -78092.56489477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.00883947 PAW double counting = 82483.33088076 -82086.77810290 entropy T*S EENTRO = 0.14698087 eigenvalues EBANDS = -5194.44225344 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47353597 eV energy without entropy = -846.62051685 energy(sigma->0) = -846.52252960 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1222114E-04 (-0.1734583E-06) number of electron 560.0000453 magnetization augmentation part 41.6803841 magnetization Broyden mixing: rms(total) = 0.20163E-03 rms(broyden)= 0.20146E-03 rms(prec ) = 0.23571E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4424 7.8963 4.1912 2.5783 2.5783 2.0530 1.2082 1.2082 1.2356 1.2356 1.0405 1.0405 1.0522 0.7496 0.7496 0.8089 0.8089 0.8223 0.8223 0.6242 0.2421 0.3319 0.4612 0.4612 0.4175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.10784304 -Hartree energ DENC = -78092.54621932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.00834713 PAW double counting = 82483.15253606 -82086.59955569 entropy T*S EENTRO = 0.14695054 eigenvalues EBANDS = -5194.46062095 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47354820 eV energy without entropy = -846.62049874 energy(sigma->0) = -846.52253171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1941 total energy-change (2. order) :-0.1606708E-04 (-0.1344608E-06) number of electron 560.0000453 magnetization augmentation part 41.6804068 magnetization Broyden mixing: rms(total) = 0.13666E-03 rms(broyden)= 0.13644E-03 rms(prec ) = 0.15203E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4451 7.9922 4.2718 2.7644 2.4200 2.3210 1.2215 1.2215 1.2194 1.2194 1.1010 1.1010 1.1029 0.7499 0.7499 0.8549 0.8549 0.8222 0.8026 0.8026 0.6213 0.2421 0.3319 0.4611 0.4611 0.4176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.10784304 -Hartree energ DENC = -78092.54224135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.00824634 PAW double counting = 82483.22385005 -82086.67068285 entropy T*S EENTRO = 0.14691140 eigenvalues EBANDS = -5194.46466187 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47356426 eV energy without entropy = -846.62047566 energy(sigma->0) = -846.52253473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.2038854E-05 (-0.4969712E-07) number of electron 560.0000453 magnetization augmentation part 41.6804068 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46085.10784304 -Hartree energ DENC = -78092.54782260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.00856919 PAW double counting = 82483.16114024 -82086.60795134 entropy T*S EENTRO = 0.14690457 eigenvalues EBANDS = -5194.45942039 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47356630 eV energy without entropy = -846.62047087 energy(sigma->0) = -846.52253449 -------------------------------------------------------------------------------------------------------- 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 57507.67543 57533.52680-68956.28310 11.05290 296.33315 -177.69536 Hartree 67625.03415 67293.74562-56826.23175 30.28286 288.67740 -64.72725 E(xc) -2611.34555 -2609.43719 -2611.03079 0.83399 -0.12849 -0.41669 Local ************************117894.65975 -17.13742 -587.39343 200.59106 n-local -803.28378 -795.50627 -778.62023 -8.96431 -0.83876 -3.42345 augment 337.23865 331.13104 328.67313 -0.40161 0.30754 2.96506 Kinetic 10562.99439 10465.00999 10425.11681 -8.29042 3.65909 44.77720 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.1627123 -25.4100360 -40.1189875 7.3759918 0.6165023 2.0705722 in kB -10.9208167 -18.3013659 -28.8953652 5.3124964 0.4440306 1.4913123 external PRESSURE = -19.3725159 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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----------------------------------------------------------------------------------- 1.19571 1.27654 9.04834 -0.042697 0.035620 0.021730 3.58959 1.21708 7.20073 -0.066864 -0.051036 0.021758 2.95904 0.87487 14.27994 -0.120280 0.028369 -0.013444 0.92656 3.88259 3.51145 -0.027402 -0.001899 0.083413 0.85831 3.73111 10.84176 -0.190346 0.313062 -0.636662 3.37277 3.62283 5.36114 0.017340 0.009838 0.068325 3.33004 3.41633 12.58049 -0.078442 -0.006972 0.154766 1.20356 6.15965 8.95365 -0.048489 -0.136283 0.103643 3.64701 6.09212 7.18926 0.024666 0.014381 0.110913 3.08577 5.82186 14.39176 -0.154319 -0.034564 -0.168085 1.05408 8.74028 3.43899 0.013411 0.001367 0.093160 0.80825 8.54511 10.86511 0.225156 -0.078915 -0.068086 3.45220 8.50379 5.35799 -0.002873 -0.043386 0.088177 3.31705 8.20226 12.61807 -0.152747 -0.024848 0.129784 6.03615 1.69686 9.06506 0.069853 -0.091261 -0.233479 8.42030 0.97298 7.22532 0.076218 -0.000016 -0.007308 7.90289 1.20363 14.46343 0.006552 -0.009526 -0.041114 5.76205 3.60490 3.48479 0.012474 0.021892 0.079337 5.79472 4.14746 10.80471 -0.173688 0.884683 -0.305936 8.20043 3.39586 5.38124 0.034404 0.000313 0.097236 8.11439 3.44948 12.56099 -0.034421 -0.046304 -0.015998 6.10805 6.62384 9.02796 -0.045984 -0.071523 0.099556 8.48264 5.90085 7.15209 -0.001534 0.031764 0.086096 7.91799 6.41256 15.31351 0.005493 -0.058356 -0.027077 5.83325 8.48218 3.46283 0.000696 0.015325 0.086521 5.69748 9.02149 10.85720 0.366735 -0.655182 0.492063 8.29882 8.29484 5.30974 0.011308 -0.015694 0.126155 8.13583 8.34347 12.77771 -0.017275 -0.073879 0.021080 9.38947 3.78555 15.24228 0.035335 0.041865 0.078401 5.27258 2.16970 15.29093 -0.013852 0.133348 0.193285 5.92222 4.82951 16.88910 0.242266 -0.127081 -0.132079 0.64439 0.17696 2.42622 -0.010705 -0.009161 -0.032921 0.74100 0.30869 10.27768 -0.115898 0.013503 -0.082762 2.88448 2.37469 6.29324 -0.004256 0.040059 -0.019044 2.96884 1.84520 12.95708 -0.000657 0.000073 -0.060887 1.45151 2.64674 2.52576 0.006259 0.007196 -0.041997 1.46876 2.72366 9.72716 -0.024169 -0.087294 -0.035251 4.02164 4.79926 6.28100 0.010270 -0.109052 -0.058798 3.44884 4.30795 13.94323 -0.030014 0.008178 -0.014761 4.47974 3.03892 4.31776 0.054730 -0.021984 -0.049514 4.31661 3.68215 11.26569 -0.459520 -0.648805 1.235391 2.11706 4.27240 4.55941 -0.070357 0.018307 -0.053181 1.87620 3.96108 12.04976 0.020695 -0.016712 -0.001698 2.55190 0.71329 8.35220 0.041115 0.000415 -0.025890 1.46662 0.72232 14.92709 0.006610 -0.030951 -0.048414 0.08341 1.43866 7.87971 -0.020806 0.025939 -0.035890 8.73281 2.25673 15.42080 0.017276 0.029738 0.000355 0.44175 5.09899 2.57529 0.004960 -0.002511 -0.019213 0.63773 5.16482 10.10864 -0.232769 0.110481 -0.333585 2.95125 7.26048 6.28911 -0.022780 0.083393 -0.067721 3.64028 6.71238 13.13786 -0.069787 0.043657 -0.083022 1.56248 7.45987 2.50371 0.002284 -0.013013 -0.034364 1.35048 7.61258 9.66019 -0.032269 0.088517 0.048513 4.05657 9.69745 6.29069 0.017775 -0.061054 -0.041092 3.63729 9.20959 13.85893 0.008675 -0.102954 -0.060433 4.59099 7.91576 4.35308 0.060617 0.007952 -0.042720 4.23281 8.50859 11.33557 0.429848 0.260574 -0.558861 2.22236 9.13945 4.50719 -0.067662 0.020648 -0.055052 1.76429 8.44800 12.17896 0.098575 0.044957 0.049134 2.64685 5.65476 8.40204 0.027008 0.020575 -0.054942 0.22681 6.28753 7.66557 0.005012 0.043475 -0.053110 9.01861 5.27571 15.89477 0.055263 0.094981 -0.047528 5.38392 9.65427 2.45359 0.028222 -0.019328 -0.028765 5.55520 0.81078 10.34841 0.076328 -0.047770 0.250210 7.91224 1.92803 6.01403 -0.024859 0.062659 -0.026828 7.61263 1.95754 13.03022 -0.003455 0.019462 0.030288 6.28554 2.33641 2.54176 -0.007134 -0.006184 -0.033728 6.36658 3.19261 9.61539 0.055870 -0.045542 0.204227 8.51294 4.36385 6.64820 -0.008287 -0.108674 -0.088849 8.93145 4.18787 13.73017 -0.000325 0.034005 0.021228 9.44878 3.23774 4.36018 0.093713 -0.017299 -0.077682 9.16950 3.21020 11.41731 1.140616 -0.305905 -1.796168 6.92645 3.97821 4.56292 -0.072359 0.021339 -0.051345 6.82740 4.26083 12.05757 0.009594 0.007082 0.005498 7.34095 0.97883 8.43504 -0.107059 0.033423 0.072483 6.49294 1.02160 15.29608 -0.036011 -0.051185 0.003185 4.89956 1.84076 7.92183 0.041581 0.016680 0.057962 3.83241 1.45402 15.53901 0.034545 0.073198 0.003976 5.34721 4.79373 2.48188 0.013620 0.008661 -0.047203 5.67529 5.67096 10.26805 -0.192107 0.021473 -0.310948 7.99725 6.80777 5.89551 -0.020314 0.074617 -0.068139 8.02960 7.00102 13.75416 -0.013286 0.056115 0.026754 6.32564 7.19929 2.52386 0.009056 0.001315 -0.031018 6.26555 8.12359 9.63228 -0.021221 0.118334 -0.053994 8.61515 9.23336 6.60173 0.004599 -0.072751 -0.060479 8.59696 9.53600 13.92407 -0.046914 0.053430 0.024284 9.54610 8.16156 4.28925 0.094579 -0.005559 -0.074117 9.07397 8.10290 11.39116 -0.970096 0.245723 2.000566 7.02883 8.89158 4.49465 -0.086810 0.052612 -0.076913 6.70027 8.84933 12.16870 0.053610 0.000218 0.048600 7.51065 6.08997 8.43386 -0.008629 -0.014282 -0.022559 6.49023 5.65764 15.57006 -0.007327 0.027457 0.052749 5.01577 6.66898 7.83504 -0.030523 0.016073 -0.077610 3.91037 6.00193 15.77332 0.298883 -0.348502 -0.514389 5.39140 3.36916 16.36829 0.026870 -0.144134 -0.050086 5.28421 2.69626 13.72575 -0.061397 0.032673 0.039280 8.11832 7.63382 16.39261 0.090590 0.003072 0.024157 1.17303 3.57337 15.75037 -0.003045 0.033689 -0.015394 1.54160 6.32558 14.59960 -0.015823 -0.015100 -0.055916 7.17610 4.40443 17.89736 -0.006688 -0.089668 -0.025680 4.91334 5.64365 17.92506 -0.212815 0.001974 -0.568848 0.95210 1.12076 2.52247 -0.001352 -0.004138 0.004922 1.89314 2.93082 1.70904 0.006417 -0.012036 0.018525 0.88183 5.99330 2.57623 -0.001092 -0.008159 0.010398 1.99364 7.70856 1.66965 0.000735 -0.009644 0.034011 5.71907 0.84666 2.54068 0.000748 -0.013584 -0.012831 6.66177 2.60193 1.68657 0.001208 -0.006204 0.023358 5.72170 5.71592 2.54705 0.005140 -0.006904 0.007658 6.71525 7.45201 1.67072 0.007281 -0.012556 0.030311 5.96978 2.24711 13.18189 0.018907 0.013160 -0.011438 0.79210 0.16247 14.49263 0.006757 0.021956 0.020119 7.50250 8.37916 16.30016 -0.000432 0.084552 0.047395 1.43041 2.62780 15.77739 0.002473 0.019780 -0.000859 1.06154 6.01538 15.39131 -0.007704 0.010967 -0.025260 7.89154 5.05226 17.98056 0.171602 0.042078 -0.001063 5.22733 5.58038 18.82839 0.268532 -0.089638 0.671739 3.60742 6.49628 16.53090 -0.271032 0.382739 0.567352 ----------------------------------------------------------------------------------- total drift: 0.054255 -0.029084 0.085889 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.4735663017 eV energy without entropy= -846.6204708726 energy(sigma->0) = -846.52253449 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.987 0.504 2.122 4 0.627 0.982 0.504 2.113 5 0.624 0.996 0.530 2.150 6 0.619 0.975 0.509 2.103 7 0.607 0.931 0.475 2.012 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.631 0.994 0.509 2.135 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 0.627 0.999 0.528 2.154 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.949 0.473 2.041 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.520 2.130 20 0.617 0.981 0.520 2.118 21 0.637 1.034 0.559 2.229 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.618 0.932 0.457 2.007 25 0.629 0.983 0.501 2.112 26 0.615 0.967 0.503 2.085 27 0.617 0.981 0.519 2.116 28 0.598 0.883 0.424 1.905 29 0.623 0.955 0.473 2.050 30 0.623 0.967 0.488 2.078 31 0.616 0.936 0.461 2.013 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.234 2.988 0.006 4.228 35 1.237 2.974 0.006 4.216 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.232 2.996 0.005 4.234 39 1.237 2.999 0.006 4.242 40 1.235 2.990 0.006 4.230 41 1.234 2.979 0.005 4.219 42 1.234 2.991 0.005 4.230 43 1.238 3.003 0.006 4.247 44 1.235 2.992 0.006 4.232 45 1.239 2.968 0.010 4.217 46 1.230 3.006 0.005 4.241 47 1.237 2.962 0.006 4.204 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 2.992 0.006 4.237 52 1.238 2.972 0.010 4.219 53 1.233 3.002 0.005 4.241 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 4.246 58 1.234 2.992 0.005 4.231 59 1.234 2.995 0.005 4.234 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 4.198 63 1.239 2.972 0.009 4.220 64 1.235 2.993 0.006 4.233 65 1.233 2.998 0.006 4.237 66 1.243 2.988 0.007 4.237 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.231 69 1.233 3.002 0.005 4.240 70 1.242 2.999 0.007 4.247 71 1.230 3.005 0.005 4.240 72 1.233 3.022 0.006 4.260 73 1.233 2.995 0.005 4.233 74 1.238 2.999 0.006 4.243 75 1.231 3.006 0.005 4.242 76 1.240 2.953 0.007 4.200 77 1.231 3.006 0.005 4.241 78 1.243 2.973 0.007 4.223 79 1.238 2.974 0.009 4.221 80 1.234 3.002 0.005 4.241 81 1.235 2.995 0.006 4.235 82 1.228 2.960 0.004 4.193 83 1.238 2.972 0.010 4.220 84 1.233 2.999 0.006 4.238 85 1.232 3.000 0.005 4.237 86 1.233 2.946 0.005 4.184 87 1.229 3.008 0.004 4.242 88 1.238 2.955 0.005 4.198 89 1.233 2.993 0.005 4.232 90 1.229 2.981 0.004 4.215 91 1.231 3.009 0.005 4.245 92 1.239 2.970 0.006 4.216 93 1.230 3.008 0.005 4.243 94 1.239 2.998 0.010 4.247 95 1.227 2.998 0.004 4.230 96 1.247 2.978 0.011 4.235 97 1.244 2.954 0.011 4.209 98 1.246 2.956 0.011 4.213 99 1.244 2.960 0.010 4.214 100 1.245 2.952 0.011 4.207 101 1.248 2.955 0.012 4.214 102 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 0.147 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 0.161 116 0.159 0.006 0.000 0.165 117 0.156 0.006 0.000 0.163 -------------------------------------------------- tot 108.14 239.32 16.10 363.56 total amount of memory used by VASP MPI-rank0 426140. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12074. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1100.348 User time (sec): 887.591 System time (sec): 212.757 Elapsed time (sec): 1101.135 Maximum memory used (kb): 953600. Average memory used (kb): N/A Minor page faults: 342158 Major page faults: 0 Voluntary context switches: 25450