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 08:15:09 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 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 1.60 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 0.538- 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 0.598 0.614- 39 1.62 51 1.62 99 1.63 94 1.65 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 0.841 0.539- 51 1.61 57 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 0.812 0.123 0.617- 66 1.64 47 1.65 76 1.65 86 1.66 18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.595 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.833 0.354 0.536- 72 1.57 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 0.657 0.653- 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 1.67 27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.835 0.855 0.545- 90 1.64 82 1.65 88 1.69 86 1.72 29 0.964 0.388 0.651- 98 1.63 70 1.63 62 1.66 47 1.67 30 0.542 0.222 0.653- 95 1.62 78 1.63 96 1.65 76 1.68 31 0.607 0.495 0.721- 95 1.64 92 1.66 101 1.66 100 1.67 32 0.066 0.018 0.104- 102 1.00 11 1.61 33 0.076 0.032 0.439- 12 1.62 1 1.63 34 0.296 0.244 0.269- 2 1.63 6 1.63 35 0.305 0.190 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 0.355 0.442 0.596- 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 0.375 0.689 0.562- 14 1.61 10 1.62 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 0.866 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 0.925 0.541 0.678- 29 1.66 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 0.782 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 1.57 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 0.667 0.103 0.653- 17 1.65 30 1.68 77 0.503 0.189 0.338- 15 1.62 2 1.62 78 0.394 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 0.825 0.718 0.587- 28 1.65 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 0.884 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 0.520- 28 1.64 26 1.67 91 0.771 0.625 0.360- 22 1.61 23 1.62 92 0.665 0.581 0.664- 24 1.64 31 1.66 93 0.515 0.684 0.334- 22 1.62 9 1.62 94 0.402 0.616 0.674- 117 0.96 10 1.65 95 0.552 0.346 0.698- 30 1.62 31 1.64 96 0.543 0.276 0.586- 110 0.98 30 1.65 97 0.832 0.782 0.700- 112 0.97 24 1.64 98 0.121 0.366 0.672- 113 0.98 29 1.63 99 0.159 0.649 0.623- 114 0.98 10 1.63 100 0.736 0.451 0.764- 115 0.97 31 1.67 101 0.505 0.581 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 0.230 0.563- 96 0.98 111 0.082 0.017 0.619- 45 0.98 112 0.769 0.860 0.695- 97 0.97 113 0.147 0.269 0.673- 98 0.98 114 0.109 0.617 0.657- 99 0.98 115 0.810 0.518 0.768- 100 0.97 116 0.536 0.573 0.804- 101 0.96 117 0.370 0.669 0.706- 94 0.96 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.122708210 0.131003010 0.386224280 0.368377360 0.124901560 0.307360020 0.303986920 0.089961870 0.609506970 0.095087420 0.398446480 0.149884770 0.088083260 0.382900580 0.462775670 0.346126680 0.371788480 0.228837960 0.341992770 0.351478810 0.537622510 0.123513520 0.632127470 0.382182410 0.374270200 0.625197460 0.306870530 0.317129020 0.597665030 0.614221140 0.108174080 0.896961160 0.146791780 0.082945370 0.876932690 0.463772410 0.354278110 0.872692210 0.228703300 0.340299470 0.840800260 0.538955080 0.619453500 0.174138420 0.386938210 0.864124340 0.099851340 0.308409650 0.811699550 0.123004230 0.617095050 0.591324000 0.369948790 0.148746830 0.594677060 0.425628210 0.461194030 0.841559710 0.348496770 0.229695660 0.832733960 0.353751440 0.536209850 0.626832200 0.679764250 0.385354210 0.870521790 0.605568120 0.305283710 0.812886410 0.657207540 0.653076090 0.598630590 0.870474400 0.147809220 0.584697250 0.925820420 0.463434500 0.851657300 0.851248390 0.226644050 0.835457260 0.855494210 0.545382110 0.963939510 0.388397120 0.650685440 0.541775750 0.221745460 0.652594840 0.607365020 0.495363800 0.720622050 0.066130040 0.018159820 0.103561910 0.076044610 0.031678540 0.438698210 0.296016230 0.243699780 0.268624250 0.305229640 0.189724670 0.553319700 0.148959930 0.271619060 0.107811100 0.150729670 0.279512670 0.415199250 0.412716250 0.492519190 0.268101670 0.355045680 0.442308950 0.595819160 0.459728000 0.311865900 0.184301580 0.442987220 0.377876510 0.480870870 0.217261260 0.438449830 0.194616580 0.192788780 0.406538850 0.514424420 0.261885800 0.073200270 0.356510000 0.151360180 0.073898380 0.636933970 0.008559350 0.147641230 0.336342060 0.895727350 0.231721500 0.658116660 0.045334420 0.523278400 0.109925120 0.065445830 0.530034350 0.431482710 0.302869110 0.745098970 0.268447790 0.375135690 0.689191270 0.561563250 0.160348100 0.765560370 0.106869640 0.138591090 0.781232660 0.412340780 0.416300640 0.995190500 0.268515350 0.372995490 0.944659140 0.591672100 0.471145720 0.812345780 0.185809180 0.434386930 0.873184210 0.483853580 0.228066920 0.937925540 0.192387240 0.181466020 0.866483430 0.519758410 0.271629630 0.580313010 0.358637480 0.023275980 0.645250800 0.327201400 0.925037490 0.541078750 0.678171650 0.552519190 0.990758500 0.104730600 0.570096510 0.083205720 0.441717140 0.811984560 0.197861670 0.256706140 0.781694780 0.200554690 0.556130350 0.645046160 0.239771430 0.108493720 0.653363360 0.327638500 0.410428400 0.873631380 0.447835650 0.283775420 0.916439290 0.429863110 0.586133660 0.969670490 0.332269280 0.186112200 0.941009910 0.329442710 0.487342570 0.710819450 0.408258950 0.194766300 0.700688690 0.437213340 0.514733960 0.753356380 0.100451130 0.360046030 0.666820920 0.103408000 0.652574060 0.502812360 0.188906410 0.338139770 0.393934610 0.148597870 0.663229780 0.548751600 0.491951550 0.105937890 0.582420420 0.581976160 0.438287040 0.820709270 0.698640310 0.251647190 0.824968950 0.718367860 0.586784350 0.649162050 0.738819110 0.107729870 0.642995080 0.833674090 0.411149580 0.884119760 0.947563390 0.281791850 0.883726200 0.978760790 0.594005770 0.979658240 0.837571410 0.183084820 0.931205900 0.831550840 0.486226350 0.721326350 0.912488240 0.191851980 0.688144000 0.908129370 0.519565700 0.770772090 0.624976230 0.359995680 0.665276750 0.580602440 0.664098310 0.514737690 0.684396840 0.334435130 0.402162590 0.616131520 0.674397420 0.552341980 0.345656550 0.698320850 0.542606030 0.276064570 0.585753720 0.831716770 0.782096510 0.699663140 0.120778200 0.366091370 0.672381700 0.159256560 0.649169440 0.623423210 0.735648510 0.451289930 0.764349420 0.504814040 0.580640200 0.765009170 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 0.613261230 0.230438710 0.562501740 0.081580590 0.016920140 0.618673880 0.769420510 0.859565580 0.695407010 0.146884630 0.268739140 0.673423210 0.109155970 0.617023820 0.656929690 0.809589710 0.517650880 0.767595110 0.535568020 0.573067880 0.803971850 0.369831100 0.669252970 0.706181360 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 0.30398692 0.08996187 0.60950697 0.09508742 0.39844648 0.14988477 0.08808326 0.38290058 0.46277567 0.34612668 0.37178848 0.22883796 0.34199277 0.35147881 0.53762251 0.12351352 0.63212747 0.38218241 0.37427020 0.62519746 0.30687053 0.31712902 0.59766503 0.61422114 0.10817408 0.89696116 0.14679178 0.08294537 0.87693269 0.46377241 0.35427811 0.87269221 0.22870330 0.34029947 0.84080026 0.53895508 0.61945350 0.17413842 0.38693821 0.86412434 0.09985134 0.30840965 0.81169955 0.12300423 0.61709505 0.59132400 0.36994879 0.14874683 0.59467706 0.42562821 0.46119403 0.84155971 0.34849677 0.22969566 0.83273396 0.35375144 0.53620985 0.62683220 0.67976425 0.38535421 0.87052179 0.60556812 0.30528371 0.81288641 0.65720754 0.65307609 0.59863059 0.87047440 0.14780922 0.58469725 0.92582042 0.46343450 0.85165730 0.85124839 0.22664405 0.83545726 0.85549421 0.54538211 0.96393951 0.38839712 0.65068544 0.54177575 0.22174546 0.65259484 0.60736502 0.49536380 0.72062205 0.06613004 0.01815982 0.10356191 0.07604461 0.03167854 0.43869821 0.29601623 0.24369978 0.26862425 0.30522964 0.18972467 0.55331970 0.14895993 0.27161906 0.10781110 0.15072967 0.27951267 0.41519925 0.41271625 0.49251919 0.26810167 0.35504568 0.44230895 0.59581916 0.45972800 0.31186590 0.18430158 0.44298722 0.37787651 0.48087087 0.21726126 0.43844983 0.19461658 0.19278878 0.40653885 0.51442442 0.26188580 0.07320027 0.35651000 0.15136018 0.07389838 0.63693397 0.00855935 0.14764123 0.33634206 0.89572735 0.23172150 0.65811666 0.04533442 0.52327840 0.10992512 0.06544583 0.53003435 0.43148271 0.30286911 0.74509897 0.26844779 0.37513569 0.68919127 0.56156325 0.16034810 0.76556037 0.10686964 0.13859109 0.78123266 0.41234078 0.41630064 0.99519050 0.26851535 0.37299549 0.94465914 0.59167210 0.47114572 0.81234578 0.18580918 0.43438693 0.87318421 0.48385358 0.22806692 0.93792554 0.19238724 0.18146602 0.86648343 0.51975841 0.27162963 0.58031301 0.35863748 0.02327598 0.64525080 0.32720140 0.92503749 0.54107875 0.67817165 0.55251919 0.99075850 0.10473060 0.57009651 0.08320572 0.44171714 0.81198456 0.19786167 0.25670614 0.78169478 0.20055469 0.55613035 0.64504616 0.23977143 0.10849372 0.65336336 0.32763850 0.41042840 0.87363138 0.44783565 0.28377542 0.91643929 0.42986311 0.58613366 0.96967049 0.33226928 0.18611220 0.94100991 0.32944271 0.48734257 0.71081945 0.40825895 0.19476630 0.70068869 0.43721334 0.51473396 0.75335638 0.10045113 0.36004603 0.66682092 0.10340800 0.65257406 0.50281236 0.18890641 0.33813977 0.39393461 0.14859787 0.66322978 0.54875160 0.49195155 0.10593789 0.58242042 0.58197616 0.43828704 0.82070927 0.69864031 0.25164719 0.82496895 0.71836786 0.58678435 0.64916205 0.73881911 0.10772987 0.64299508 0.83367409 0.41114958 0.88411976 0.94756339 0.28179185 0.88372620 0.97876079 0.59400577 0.97965824 0.83757141 0.18308482 0.93120590 0.83155084 0.48622635 0.72132635 0.91248824 0.19185198 0.68814400 0.90812937 0.51956570 0.77077209 0.62497623 0.35999568 0.66527675 0.58060244 0.66409831 0.51473769 0.68439684 0.33443513 0.40216259 0.61613152 0.67439742 0.55234198 0.34565655 0.69832085 0.54260603 0.27606457 0.58575372 0.83171677 0.78209651 0.69966314 0.12077820 0.36609137 0.67238170 0.15925656 0.64916944 0.62342321 0.73564851 0.45128993 0.76434942 0.50481404 0.58064020 0.76500917 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 0.61326123 0.23043871 0.56250174 0.08158059 0.01692014 0.61867388 0.76942051 0.85956558 0.69540701 0.14688463 0.26873914 0.67342321 0.10915597 0.61702382 0.65692969 0.80958971 0.51765088 0.76759511 0.53556802 0.57306788 0.80397185 0.36983110 0.66925297 0.70618136 position of ions in cartesian coordinates (Angst): 1.19570806 1.27653525 9.04833884 3.58958688 1.21708077 7.20073219 2.96214582 0.87661725 14.27933425 0.92656225 3.88259000 3.51145243 0.85831147 3.73110578 10.84176031 3.37276913 3.62282592 5.36114250 3.33248699 3.42492200 12.59524813 1.20355526 6.15965235 8.95364720 3.64700860 6.09212411 7.18926458 3.09020665 5.82383931 14.38977632 1.05408285 8.74027657 3.43899085 0.80824623 8.54511275 10.86511161 3.45219927 8.50379216 5.35798773 3.31598693 8.19302679 12.62646715 6.03615313 1.69686049 9.06506456 8.42030409 0.97298341 7.22532259 7.90946016 1.19859258 14.45710536 5.76205028 3.60489939 3.48479313 5.79472357 4.14745748 10.80470615 8.20042711 3.39586405 5.38123642 8.11442618 3.44706723 12.56215278 6.10805354 6.62384038 9.02795512 8.48264289 5.90084954 7.15208907 7.92102530 6.40404058 15.30005765 5.83324803 8.48218111 3.46282711 5.69747711 9.02149044 10.85719517 8.29882126 8.29483671 5.30974428 8.14096289 8.33620934 12.77703755 9.39293505 3.78466582 15.24405027 5.27923628 2.16075872 15.28878308 5.91835911 4.82698338 16.88250279 0.64439227 0.17695510 2.42621529 0.74100301 0.30868583 10.27768128 2.88447687 2.37468864 6.29324297 2.97425529 1.84873790 12.96299687 1.45151323 2.64674304 2.52576395 1.46875814 2.72366090 9.72715517 4.02163921 4.79926459 6.28100013 3.45967872 4.30999995 13.95866062 4.47973674 3.03892113 4.31775844 4.31660923 3.68214963 11.26568886 2.11706324 4.27239545 4.55941496 1.87859556 3.96144465 12.05177070 2.55189904 0.71328685 8.35220220 1.47490203 0.72008946 14.92188523 0.08340505 1.43866339 7.87971415 8.72825393 2.25796845 15.41814651 0.44175310 5.09899218 2.57529054 0.63772511 5.16482432 10.10863886 2.95125353 7.26048280 6.28910892 3.65544221 6.71570028 13.15612412 1.56248320 7.45986522 2.50370773 1.35047593 7.61258103 9.66018784 4.05656665 9.69745469 6.29069169 3.63458741 9.20506095 13.86150462 4.59099466 7.91575723 4.35307801 4.23280525 8.50858636 11.33556684 2.22235705 9.13944660 4.50718669 1.76826297 8.44329182 12.17673371 2.64684604 5.65475567 8.40204412 0.22680860 6.28753028 7.66556969 9.01386131 5.27244449 15.88798840 5.38392379 9.65426787 2.45359498 5.55520282 0.81078316 10.34840781 7.91223739 1.92802743 6.01402930 7.61708408 1.95426908 13.02884388 6.28553620 2.33640954 2.54175615 6.36658166 3.19261439 9.61538522 8.51294373 4.36385388 6.64819973 8.93007770 4.18872370 13.73175182 9.44877955 3.23773819 4.36017707 9.16950169 3.21019519 11.41730578 6.92645218 3.97820585 4.56292255 6.82773482 4.26034669 12.05902250 7.34094564 0.97882796 8.43504318 6.49771643 1.00764064 15.28829625 4.89956454 1.84076451 7.92183033 3.83862490 1.44798520 15.53793505 5.34721119 4.79373333 2.48187899 5.67529095 5.67096194 10.26804852 7.99725375 6.80777475 5.89550984 8.03876144 7.00000631 13.74699598 6.32564275 7.19928983 2.52386092 6.26554982 8.12358711 9.63228079 8.61514586 9.23336089 6.60172929 8.61131089 9.53735834 13.91617710 9.54610338 8.16156384 4.28925258 9.07396828 8.10289748 11.39115534 7.02883478 8.89157741 4.49464679 6.70549534 8.84910318 12.17221896 7.51064989 6.08996838 8.43386359 6.48266954 5.65757597 15.55828270 5.01576877 6.66898182 7.83503921 3.91880097 6.00378269 15.79956695 5.38219700 3.36818803 16.36003741 5.28732679 2.69006151 13.72285071 8.10451436 7.62099866 16.39148415 1.17690143 3.56731146 15.75234331 1.55184688 6.32571476 14.60535947 7.16839449 4.39751349 17.90693362 4.91906955 5.65794391 17.92239003 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 5.97581367 2.24546853 13.17811076 0.79494737 0.16487526 14.49409368 7.49747966 8.37588207 16.29177290 1.43129084 2.61868018 15.77674347 1.06365070 6.01247755 15.39033856 7.88890120 5.04415582 17.98297261 5.21874617 5.58415680 18.83519523 3.60375258 6.52141510 16.54419092 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468 maximum and minimum number of plane-waves per node : 40468 40373 maximum number of plane-waves: 40468 maximum index in each direction: IXMAX= 15 IYMAX= 15 IZMAX= 38 IXMIN= -16 IYMIN= -16 IZMIN= -38 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 64 to avoid them WARNING: aliasing errors must be expected set NGY to 64 to avoid them WARNING: aliasing errors must be expected set NGZ to 160 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 426142. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12076. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 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) : 0.4236772E+04 (-0.2386297E+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 = 46076.00925529 -Hartree energ DENC = -76182.31243852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.96678060 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00071616 eigenvalues EBANDS = -1929.95051057 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.77228703 eV energy without entropy = 4236.77300319 energy(sigma->0) = 4236.77252575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3357 total energy-change (2. order) :-0.4664828E+04 (-0.4566077E+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 = 46076.00925529 -Hartree energ DENC = -76182.31243852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.96678060 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00972057 eigenvalues EBANDS = -6594.78900820 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.05577386 eV energy without entropy = -428.06549444 energy(sigma->0) = -428.05901405 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5147842E+03 (-0.5125737E+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 = 46076.00925529 -Hartree energ DENC = -76182.31243852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.96678060 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.13875185 eigenvalues EBANDS = -7109.70225302 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.83998740 eV energy without entropy = -942.97873925 energy(sigma->0) = -942.88623802 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1228021E+02 (-0.1223400E+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 = 46076.00925529 -Hartree energ DENC = -76182.31243852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.96678060 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.14608608 eigenvalues EBANDS = -7121.98979241 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.12019256 eV energy without entropy = -955.26627864 energy(sigma->0) = -955.16888792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.4043453E+00 (-0.4038145E+00) number of electron 560.0000539 magnetization augmentation part 51.8919942 magnetization Broyden mixing: rms(total) = 0.81232E+01 rms(broyden)= 0.81176E+01 rms(prec ) = 0.84359E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46076.00925529 -Hartree energ DENC = -76182.31243852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.96678060 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.14469663 eigenvalues EBANDS = -7122.39274824 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.52453784 eV energy without entropy = -955.66923448 energy(sigma->0) = -955.57277005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) : 0.1079966E+03 (-0.4712298E+02) number of electron 560.0000450 magnetization augmentation part 42.2519860 magnetization Broyden mixing: rms(total) = 0.37636E+01 rms(broyden)= 0.37612E+01 rms(prec ) = 0.37975E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1324 1.1324 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46076.00925529 -Hartree energ DENC = -77509.07073600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.81839041 PAW double counting = 45880.31251215 -45483.68294175 entropy T*S EENTRO = 0.09146202 eigenvalues EBANDS = -5747.72304437 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.52793126 eV energy without entropy = -847.61939328 energy(sigma->0) = -847.55841860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3525 total energy-change (2. order) : 0.6358231E+00 (-0.1475736E+01) number of electron 560.0000447 magnetization augmentation part 41.5650389 magnetization Broyden mixing: rms(total) = 0.14813E+01 rms(broyden)= 0.14810E+01 rms(prec ) = 0.15101E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2869 1.2502 1.3235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46076.00925529 -Hartree energ DENC = -77727.38752239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.95458901 PAW double counting = 65445.23689163 -65048.28735727 entropy T*S EENTRO = 0.12266416 eigenvalues EBANDS = -5540.25779951 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.89210811 eV energy without entropy = -847.01477227 energy(sigma->0) = -846.93299616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.3092307E+00 (-0.1436543E+00) number of electron 560.0000453 magnetization augmentation part 41.7607909 magnetization Broyden mixing: rms(total) = 0.61089E+00 rms(broyden)= 0.61077E+00 rms(prec ) = 0.63209E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4763 1.0730 1.0730 2.2829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46076.00925529 -Hartree energ DENC = -77827.75109072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.06731621 PAW double counting = 75920.40592734 -75523.45974115 entropy T*S EENTRO = 0.08248402 eigenvalues EBANDS = -5443.65419937 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58287738 eV energy without entropy = -846.66536140 energy(sigma->0) = -846.61037206 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3867 total energy-change (2. order) : 0.9200906E-02 (-0.8766963E-01) number of electron 560.0000449 magnetization augmentation part 41.7343954 magnetization Broyden mixing: rms(total) = 0.18708E+00 rms(broyden)= 0.18669E+00 rms(prec ) = 0.20540E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3431 2.4640 1.1088 1.1088 0.6908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46076.00925529 -Hartree energ DENC = -77946.55427874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.90613069 PAW double counting = 82547.02174693 -82150.55346559 entropy T*S EENTRO = 0.06297955 eigenvalues EBANDS = -5329.18321559 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57367648 eV energy without entropy = -846.63665603 energy(sigma->0) = -846.59466966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3444 total energy-change (2. order) : 0.7409131E-01 (-0.2547389E-01) number of electron 560.0000450 magnetization augmentation part 41.6942689 magnetization Broyden mixing: rms(total) = 0.13421E+00 rms(broyden)= 0.13407E+00 rms(prec ) = 0.15299E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2579 2.5044 1.1423 1.1423 0.7504 0.7504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46076.00925529 -Hartree energ DENC = -77978.55957178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.99441446 PAW double counting = 83212.91213141 -82816.53046927 entropy T*S EENTRO = 0.09167698 eigenvalues EBANDS = -5298.13419325 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49958517 eV energy without entropy = -846.59126215 energy(sigma->0) = -846.53014416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3354 total energy-change (2. order) : 0.2639982E-01 (-0.1476209E-01) number of electron 560.0000448 magnetization augmentation part 41.6807210 magnetization Broyden mixing: rms(total) = 0.15069E+00 rms(broyden)= 0.14992E+00 rms(prec ) = 0.16869E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1260 2.5529 1.1504 1.1504 0.7301 0.7301 0.4420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46076.00925529 -Hartree energ DENC = -77994.98668445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.24507915 PAW double counting = 83058.74174103 -82662.32984865 entropy T*S EENTRO = 0.12482126 eigenvalues EBANDS = -5281.99471996 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47318535 eV energy without entropy = -846.59800660 energy(sigma->0) = -846.51479243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3759 total energy-change (2. order) : 0.1436081E-01 (-0.5320618E-02) number of electron 560.0000449 magnetization augmentation part 41.6796857 magnetization Broyden mixing: rms(total) = 0.10947E+00 rms(broyden)= 0.10862E+00 rms(prec ) = 0.13761E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0481 2.5553 1.2579 1.1008 0.8421 0.8421 0.3952 0.3434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46076.00925529 -Hartree energ DENC = -77997.75388613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.41012756 PAW double counting = 83123.67229888 -82727.25001088 entropy T*S EENTRO = 0.12849891 eigenvalues EBANDS = -5279.39227914 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45882453 eV energy without entropy = -846.58732345 energy(sigma->0) = -846.50165750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.1393690E-01 (-0.7016213E-02) number of electron 560.0000451 magnetization augmentation part 41.6796810 magnetization Broyden mixing: rms(total) = 0.79723E-01 rms(broyden)= 0.79259E-01 rms(prec ) = 0.91633E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9985 2.5582 1.5609 1.0399 0.7680 0.7294 0.7294 0.3958 0.2061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46076.00925529 -Hartree energ DENC = -78003.30048933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.45219249 PAW double counting = 83003.74943696 -82607.30522242 entropy T*S EENTRO = 0.12932090 eigenvalues EBANDS = -5273.89655251 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44488763 eV energy without entropy = -846.57420853 energy(sigma->0) = -846.48799460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3678 total energy-change (2. order) : 0.6214726E-02 (-0.4345165E-02) number of electron 560.0000450 magnetization augmentation part 41.6728184 magnetization Broyden mixing: rms(total) = 0.52195E-01 rms(broyden)= 0.51819E-01 rms(prec ) = 0.62712E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0208 2.5417 1.9320 0.9986 0.9986 0.8003 0.8003 0.5561 0.2801 0.2801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46076.00925529 -Hartree energ DENC = -78017.96112654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.59694676 PAW double counting = 82733.14637304 -82336.66359549 entropy T*S EENTRO = 0.13438712 eigenvalues EBANDS = -5259.41808408 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43867291 eV energy without entropy = -846.57306003 energy(sigma->0) = -846.48346861 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3381 total energy-change (2. order) : 0.2341647E-02 (-0.2344048E-02) number of electron 560.0000450 magnetization augmentation part 41.6713490 magnetization Broyden mixing: rms(total) = 0.51568E-01 rms(broyden)= 0.51325E-01 rms(prec ) = 0.61696E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0244 2.4792 2.4792 1.0412 1.0412 0.7390 0.7390 0.7428 0.3713 0.3713 0.2400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46076.00925529 -Hartree energ DENC = -78030.86630127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.67712425 PAW double counting = 82527.39994081 -82130.87831602 entropy T*S EENTRO = 0.14089522 eigenvalues EBANDS = -5246.63610054 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43633126 eV energy without entropy = -846.57722648 energy(sigma->0) = -846.48329633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3732 total energy-change (2. order) :-0.8470760E-03 (-0.3782334E-02) number of electron 560.0000451 magnetization augmentation part 41.6742757 magnetization Broyden mixing: rms(total) = 0.77969E-01 rms(broyden)= 0.77545E-01 rms(prec ) = 0.94587E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0051 2.5316 2.5316 1.0545 1.0545 0.8856 0.8856 0.6068 0.6068 0.3195 0.3195 0.2605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46076.00925529 -Hartree energ DENC = -78041.05446337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73115412 PAW double counting = 82360.83478802 -81964.27288999 entropy T*S EENTRO = 0.13928478 eigenvalues EBANDS = -5236.54147817 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43717834 eV energy without entropy = -846.57646311 energy(sigma->0) = -846.48360659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3489 total energy-change (2. order) : 0.5593029E-02 (-0.6919586E-03) number of electron 560.0000450 magnetization augmentation part 41.6745151 magnetization Broyden mixing: rms(total) = 0.25748E-01 rms(broyden)= 0.25343E-01 rms(prec ) = 0.34133E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0251 2.7103 2.5635 1.0964 1.0964 0.9255 0.9255 0.8082 0.8082 0.5229 0.3034 0.3034 0.2371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46076.00925529 -Hartree energ DENC = -78048.74063599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76189335 PAW double counting = 82342.15092090 -81945.57876657 entropy T*S EENTRO = 0.14293519 eigenvalues EBANDS = -5228.89435846 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43158531 eV energy without entropy = -846.57452050 energy(sigma->0) = -846.47923037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.1851899E-02 (-0.3153661E-03) number of electron 560.0000450 magnetization augmentation part 41.6754876 magnetization Broyden mixing: rms(total) = 0.14917E-01 rms(broyden)= 0.14844E-01 rms(prec ) = 0.20505E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0510 2.8617 2.5545 1.1671 1.1671 1.0555 1.0555 0.8274 0.8274 0.7087 0.5883 0.3050 0.3050 0.2404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46076.00925529 -Hartree energ DENC = -78058.91733112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80155239 PAW double counting = 82330.11932829 -81933.53422257 entropy T*S EENTRO = 0.14395244 eigenvalues EBANDS = -5218.77314291 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43343721 eV energy without entropy = -846.57738965 energy(sigma->0) = -846.48142135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.2931229E-02 (-0.2273945E-03) number of electron 560.0000450 magnetization augmentation part 41.6756613 magnetization Broyden mixing: rms(total) = 0.16122E-01 rms(broyden)= 0.16074E-01 rms(prec ) = 0.19878E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0967 3.1765 2.5507 1.7685 1.0946 1.0946 1.0687 0.8350 0.8350 0.8886 0.5958 0.5958 0.3051 0.3051 0.2402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46076.00925529 -Hartree energ DENC = -78067.23799982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82997080 PAW double counting = 82351.79126364 -81955.20295207 entropy T*S EENTRO = 0.14523183 eigenvalues EBANDS = -5210.48830909 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43636843 eV energy without entropy = -846.58160026 energy(sigma->0) = -846.48477904 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.3169274E-02 (-0.9530789E-04) number of electron 560.0000450 magnetization augmentation part 41.6748130 magnetization Broyden mixing: rms(total) = 0.93364E-02 rms(broyden)= 0.92966E-02 rms(prec ) = 0.11315E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1451 3.7023 2.5942 2.1271 1.1555 1.1555 1.0055 1.0055 0.8415 0.8415 0.6608 0.6608 0.5764 0.3050 0.3050 0.2402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46076.00925529 -Hartree energ DENC = -78074.31648293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85409828 PAW double counting = 82376.72147160 -81980.13369535 entropy T*S EENTRO = 0.14615213 eigenvalues EBANDS = -5203.43750772 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43953771 eV energy without entropy = -846.58568984 energy(sigma->0) = -846.48825509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.2236994E-02 (-0.6295088E-04) number of electron 560.0000450 magnetization augmentation part 41.6740017 magnetization Broyden mixing: rms(total) = 0.65430E-02 rms(broyden)= 0.65009E-02 rms(prec ) = 0.80957E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1789 4.0599 2.6046 2.3594 1.3093 1.3093 1.0394 1.0394 0.8398 0.8398 0.7659 0.7659 0.5605 0.5188 0.3050 0.3050 0.2402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46076.00925529 -Hartree energ DENC = -78078.24452751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86453968 PAW double counting = 82386.65615443 -81990.06917913 entropy T*S EENTRO = 0.14663760 eigenvalues EBANDS = -5199.52182606 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44177470 eV energy without entropy = -846.58841231 energy(sigma->0) = -846.49065390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.1597673E-02 (-0.1972215E-04) number of electron 560.0000450 magnetization augmentation part 41.6741539 magnetization Broyden mixing: rms(total) = 0.52964E-02 rms(broyden)= 0.52909E-02 rms(prec ) = 0.64321E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2305 4.7225 2.6344 2.4358 1.5595 1.5595 0.8643 0.8643 1.0410 1.0410 0.7494 0.7494 0.7343 0.5562 0.5562 0.3050 0.3050 0.2402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46076.00925529 -Hartree energ DENC = -78080.43275537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86605992 PAW double counting = 82397.10876245 -82000.52256216 entropy T*S EENTRO = 0.14647414 eigenvalues EBANDS = -5197.33577764 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44337238 eV energy without entropy = -846.58984652 energy(sigma->0) = -846.49219709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2967 total energy-change (2. order) :-0.1221640E-02 (-0.1239342E-04) number of electron 560.0000450 magnetization augmentation part 41.6741197 magnetization Broyden mixing: rms(total) = 0.34454E-02 rms(broyden)= 0.34365E-02 rms(prec ) = 0.41433E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2668 5.4383 2.6438 2.2861 1.6729 1.6729 0.8580 0.8580 0.9182 0.9182 0.9769 0.9769 0.9171 0.6855 0.6076 0.5211 0.3050 0.3050 0.2402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46076.00925529 -Hartree energ DENC = -78082.30113949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86865435 PAW double counting = 82400.72353246 -82004.13798920 entropy T*S EENTRO = 0.14636646 eigenvalues EBANDS = -5195.47044488 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44459402 eV energy without entropy = -846.59096047 energy(sigma->0) = -846.49338283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2850 total energy-change (2. order) :-0.5457524E-03 (-0.6762975E-05) number of electron 560.0000450 magnetization augmentation part 41.6737170 magnetization Broyden mixing: rms(total) = 0.30659E-02 rms(broyden)= 0.30530E-02 rms(prec ) = 0.36642E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2995 5.9893 2.7150 2.4254 1.7933 1.7933 1.0330 1.0330 1.0374 1.0374 0.8609 0.8609 0.7576 0.7576 0.6147 0.6147 0.5177 0.3050 0.3050 0.2402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46076.00925529 -Hartree energ DENC = -78083.24965012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87150567 PAW double counting = 82399.91707677 -82003.33220506 entropy T*S EENTRO = 0.14646196 eigenvalues EBANDS = -5194.52475527 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44513977 eV energy without entropy = -846.59160173 energy(sigma->0) = -846.49396042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.3166481E-03 (-0.3501749E-05) number of electron 560.0000450 magnetization augmentation part 41.6737228 magnetization Broyden mixing: rms(total) = 0.12313E-02 rms(broyden)= 0.12127E-02 rms(prec ) = 0.14669E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3596 6.7419 2.9036 2.4588 1.9252 1.9252 1.5083 1.0292 1.0292 0.8632 0.8632 0.8795 0.8795 0.8038 0.8038 0.6040 0.6040 0.5194 0.3050 0.3050 0.2402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46076.00925529 -Hartree energ DENC = -78083.73475627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87110828 PAW double counting = 82402.03836592 -82005.45393360 entropy T*S EENTRO = 0.14653925 eigenvalues EBANDS = -5194.03920629 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44545642 eV energy without entropy = -846.59199567 energy(sigma->0) = -846.49430283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2094 total energy-change (2. order) :-0.2582764E-03 (-0.2755467E-05) number of electron 560.0000450 magnetization augmentation part 41.6736945 magnetization Broyden mixing: rms(total) = 0.14708E-02 rms(broyden)= 0.14581E-02 rms(prec ) = 0.16974E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3886 7.3232 3.0820 2.5601 1.9072 1.7066 1.7066 1.0249 1.0249 0.8656 0.8656 1.0034 1.0034 0.8822 0.8185 0.8185 0.6001 0.6001 0.5179 0.3050 0.3050 0.2402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46076.00925529 -Hartree energ DENC = -78084.09837886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87090257 PAW double counting = 82402.34058233 -82005.75654933 entropy T*S EENTRO = 0.14653924 eigenvalues EBANDS = -5193.67523693 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44571469 eV energy without entropy = -846.59225393 energy(sigma->0) = -846.49456111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.9075920E-04 (-0.8555734E-06) number of electron 560.0000450 magnetization augmentation part 41.6737248 magnetization Broyden mixing: rms(total) = 0.71599E-03 rms(broyden)= 0.71369E-03 rms(prec ) = 0.82340E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4055 7.5231 3.2995 2.5511 1.9587 1.9587 1.5052 1.2373 1.2373 0.8676 0.8676 1.0181 1.0181 0.9061 0.9061 0.7538 0.7538 0.3050 0.3050 0.2402 0.5955 0.5955 0.5170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46076.00925529 -Hartree energ DENC = -78084.18308906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87060067 PAW double counting = 82402.22780150 -82005.64367681 entropy T*S EENTRO = 0.14642529 eigenvalues EBANDS = -5193.59029332 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44580545 eV energy without entropy = -846.59223074 energy(sigma->0) = -846.49461388 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.4091387E-04 (-0.5954651E-06) number of electron 560.0000450 magnetization augmentation part 41.6737927 magnetization Broyden mixing: rms(total) = 0.31646E-03 rms(broyden)= 0.31178E-03 rms(prec ) = 0.35627E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4254 7.7790 3.7015 2.5919 2.2770 1.5845 1.5845 1.0610 1.0610 1.2512 1.2512 1.1181 0.8610 0.8610 0.8010 0.8010 0.8187 0.8187 0.2402 0.3050 0.3050 0.5972 0.5972 0.5170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46076.00925529 -Hartree energ DENC = -78084.17445095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87016990 PAW double counting = 82401.80931723 -82005.22498922 entropy T*S EENTRO = 0.14636384 eigenvalues EBANDS = -5193.59868344 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44584637 eV energy without entropy = -846.59221021 energy(sigma->0) = -846.49463431 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.1739211E-04 (-0.1809516E-06) number of electron 560.0000450 magnetization augmentation part 41.6737937 magnetization Broyden mixing: rms(total) = 0.26766E-03 rms(broyden)= 0.26755E-03 rms(prec ) = 0.30053E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4437 7.7933 3.8312 2.6823 2.2033 2.2033 1.5819 1.5819 1.1851 1.1851 1.0829 1.0829 0.8626 0.8626 0.8441 0.8441 0.2402 0.3050 0.3050 0.7526 0.7526 0.7574 0.5963 0.5963 0.5169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46076.00925529 -Hartree energ DENC = -78084.18621047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87011321 PAW double counting = 82401.45765985 -82004.87330524 entropy T*S EENTRO = 0.14634124 eigenvalues EBANDS = -5193.58688863 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44586376 eV energy without entropy = -846.59220500 energy(sigma->0) = -846.49464417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.5550733E-05 (-0.8865046E-07) number of electron 560.0000450 magnetization augmentation part 41.6737937 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46076.00925529 -Hartree energ DENC = -78084.17222817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87015393 PAW double counting = 82401.31463287 -82004.73021714 entropy T*S EENTRO = 0.14631959 eigenvalues EBANDS = -5193.60095667 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44586931 eV energy without entropy = -846.59218890 energy(sigma->0) = -846.49464250 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -90.0955 2 -90.1099 3 -90.0987 4 -89.9134 5 -89.9722 6 -90.1017 7 -90.2913 8 -90.0410 9 -90.0638 10 -89.6920 11 -89.9130 12 -90.2376 13 -90.0997 14 -90.0794 15 -90.2250 16 -90.0684 17 -90.9810 18 -89.9169 19 -90.1918 20 -90.0683 21 -90.2666 22 -90.0187 23 -89.9934 24 -90.5431 25 -89.9180 26 -90.3490 27 -90.0794 28 -91.0888 29 -90.6373 30 -90.4590 31 -90.2333 32 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-.631E+01 -.536E+01 -.773E+00 0.218E-04 -.554E-04 -.668E-04 -.856E+01 -.870E+01 -.198E+03 0.112E+02 0.808E+01 0.206E+03 -.247E+01 0.521E+00 -.817E+01 -.174E-03 -.369E-04 -.429E-03 0.448E+02 -.724E+02 -.204E+03 -.476E+02 0.772E+02 0.212E+03 0.260E+01 -.459E+01 -.694E+01 0.204E-03 -.386E-03 -.368E-03 ----------------------------------------------------------------------------------------------- -.953E+02 -.807E+02 0.489E+02 0.192E-12 0.412E-12 0.540E-12 0.953E+02 0.806E+02 -.488E+02 -.145E-02 0.256E-03 0.410E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.19571 1.27654 9.04834 -0.034072 0.051832 0.015116 3.58959 1.21708 7.20073 -0.067606 -0.050464 0.028525 2.96215 0.87662 14.27933 0.024883 -0.117245 -0.050395 0.92656 3.88259 3.51145 -0.026504 -0.002312 0.085965 0.85831 3.73111 10.84176 -0.107852 0.302957 -0.575578 3.37277 3.62283 5.36114 0.017346 0.008177 0.073460 3.33249 3.42492 12.59525 -0.002192 -0.195914 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.4458693080 eV energy without entropy= -846.5921888957 energy(sigma->0) = -846.49464250 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.632 0.991 0.508 2.131 4 0.627 0.982 0.504 2.113 5 0.623 0.994 0.528 2.145 6 0.619 0.975 0.509 2.103 7 0.606 0.927 0.471 2.004 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 0.620 0.983 0.518 2.121 13 0.619 0.974 0.508 2.102 14 0.627 0.998 0.527 2.152 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.950 0.474 2.044 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.519 2.130 20 0.617 0.981 0.520 2.118 21 0.637 1.033 0.558 2.228 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.617 0.932 0.457 2.006 25 0.629 0.983 0.501 2.112 26 0.615 0.964 0.501 2.080 27 0.617 0.981 0.519 2.116 28 0.598 0.887 0.428 1.914 29 0.623 0.955 0.473 2.050 30 0.623 0.965 0.487 2.075 31 0.614 0.928 0.453 1.996 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 2.975 0.006 4.217 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.232 2.996 0.005 4.234 39 1.238 3.000 0.006 4.244 40 1.235 2.990 0.006 4.230 41 1.235 2.975 0.005 4.215 42 1.234 2.991 0.005 4.230 43 1.237 3.002 0.006 4.245 44 1.235 2.992 0.006 4.232 45 1.239 2.973 0.010 4.222 46 1.230 3.006 0.005 4.241 47 1.236 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 2.998 0.007 4.243 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 2.987 0.007 4.234 56 1.235 2.990 0.006 4.231 57 1.232 3.004 0.005 4.242 58 1.234 2.992 0.005 4.231 59 1.233 2.996 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 2.955 0.006 4.202 63 1.239 2.972 0.009 4.220 64 1.235 2.992 0.006 4.233 65 1.233 2.998 0.006 4.237 66 1.243 2.990 0.007 4.239 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.231 69 1.233 3.002 0.005 4.240 70 1.242 2.998 0.007 4.246 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 2.998 0.006 4.242 75 1.231 3.006 0.005 4.242 76 1.240 2.951 0.007 4.198 77 1.231 3.006 0.005 4.241 78 1.243 2.974 0.007 4.224 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 2.965 0.004 4.197 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 2.956 0.006 4.200 89 1.233 2.993 0.005 4.232 90 1.229 2.979 0.004 4.212 91 1.231 3.009 0.005 4.245 92 1.240 2.965 0.006 4.211 93 1.230 3.008 0.005 4.243 94 1.240 2.981 0.010 4.232 95 1.228 2.997 0.004 4.229 96 1.246 2.977 0.011 4.234 97 1.244 2.952 0.011 4.207 98 1.246 2.954 0.011 4.211 99 1.243 2.965 0.010 4.218 100 1.246 2.945 0.011 4.201 101 1.248 2.949 0.011 4.209 102 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 0.152 0.006 0.000 0.158 113 0.147 0.006 0.000 0.153 114 0.150 0.006 0.000 0.156 115 0.154 0.006 0.000 0.160 116 0.157 0.006 0.000 0.164 117 0.154 0.006 0.000 0.161 -------------------------------------------------- tot 108.14 239.28 16.09 363.50 total amount of memory used by VASP MPI-rank0 426142. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12076. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1083.257 User time (sec): 871.417 System time (sec): 211.840 Elapsed time (sec): 1083.580 Maximum memory used (kb): 946132. Average memory used (kb): N/A Minor page faults: 336666 Major page faults: 0 Voluntary context switches: 25201