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 14:58:16 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.123 0.131 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.368 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.303 0.090 0.610- 55 1.63 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 0.341 0.350 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 0.316 0.597 0.614- 39 1.62 94 1.63 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- 51 1.61 57 1.61 59 1.63 55 1.63 15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.810 0.124 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.595 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.833 0.354 0.536- 72 1.57 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 0.659 0.654- 92 1.63 97 1.64 82 1.67 62 1.68 25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.835 0.856 0.546- 90 1.64 82 1.66 88 1.70 86 1.72 29 0.964 0.389 0.651- 98 1.62 70 1.63 62 1.67 47 1.68 30 0.541 0.223 0.653- 95 1.61 78 1.62 96 1.65 76 1.67 31 0.609 0.495 0.721- 95 1.64 92 1.66 100 1.66 101 1.67 32 0.066 0.018 0.104- 102 1.00 11 1.61 33 0.076 0.032 0.439- 12 1.62 1 1.63 34 0.296 0.244 0.269- 2 1.63 6 1.63 35 0.304 0.189 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 0.353 0.442 0.595- 10 1.62 7 1.63 40 0.460 0.312 0.184- 6 1.63 18 1.63 41 0.443 0.378 0.481- 19 1.62 7 1.67 42 0.217 0.438 0.195- 6 1.63 4 1.63 43 0.193 0.406 0.514- 5 1.60 7 1.64 44 0.262 0.073 0.357- 1 1.63 2 1.63 45 0.150 0.074 0.637- 111 0.98 3 1.63 46 0.009 0.148 0.336- 16 1.62 1 1.62 47 0.896 0.232 0.658- 17 1.65 29 1.68 48 0.045 0.523 0.110- 104 1.00 4 1.61 49 0.065 0.530 0.431- 5 1.63 8 1.63 50 0.303 0.745 0.268- 9 1.63 13 1.63 51 0.372 0.689 0.560- 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 0.591- 3 1.63 14 1.63 56 0.471 0.812 0.186- 13 1.63 25 1.63 57 0.434 0.873 0.484- 14 1.61 26 1.62 58 0.228 0.938 0.192- 13 1.62 11 1.63 59 0.181 0.868 0.520- 14 1.63 12 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 0.542 0.678- 29 1.67 24 1.68 63 0.553 0.991 0.105- 106 1.00 25 1.61 64 0.570 0.083 0.442- 26 1.62 15 1.63 65 0.812 0.198 0.257- 16 1.62 20 1.62 66 0.781 0.201 0.556- 21 1.64 17 1.64 67 0.645 0.240 0.108- 107 0.97 18 1.67 68 0.653 0.328 0.410- 15 1.63 19 1.63 69 0.874 0.448 0.284- 23 1.62 20 1.62 70 0.917 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 0.106 0.653- 17 1.65 30 1.67 77 0.503 0.189 0.338- 15 1.62 2 1.62 78 0.393 0.150 0.663- 30 1.62 3 1.64 79 0.549 0.492 0.106- 108 1.00 18 1.61 80 0.582 0.582 0.438- 19 1.62 22 1.62 81 0.821 0.699 0.252- 23 1.62 27 1.63 82 0.823 0.719 0.587- 28 1.66 24 1.67 83 0.649 0.739 0.108- 109 0.97 25 1.66 84 0.643 0.834 0.411- 26 1.62 22 1.62 85 0.884 0.948 0.282- 16 1.62 27 1.63 86 0.881 0.979 0.595- 17 1.66 28 1.72 87 0.980 0.838 0.183- 27 1.62 11 1.62 88 0.931 0.832 0.486- 12 1.63 28 1.70 89 0.721 0.912 0.192- 27 1.62 25 1.63 90 0.688 0.908 0.519- 28 1.64 26 1.66 91 0.771 0.625 0.360- 22 1.61 23 1.62 92 0.667 0.581 0.665- 24 1.63 31 1.66 93 0.515 0.684 0.334- 22 1.62 9 1.62 94 0.402 0.615 0.673- 117 0.98 10 1.63 95 0.554 0.345 0.699- 30 1.61 31 1.64 96 0.542 0.277 0.586- 110 0.98 30 1.65 97 0.834 0.784 0.700- 112 0.97 24 1.64 98 0.120 0.367 0.672- 113 0.98 29 1.62 99 0.157 0.649 0.623- 114 0.98 10 1.64 100 0.737 0.452 0.764- 115 0.97 31 1.66 101 0.503 0.579 0.765- 116 0.98 31 1.67 102 0.098 0.115 0.108- 32 1.00 103 0.194 0.301 0.073- 36 0.97 104 0.090 0.615 0.110- 48 1.00 105 0.205 0.791 0.071- 52 0.97 106 0.587 0.087 0.108- 63 1.00 107 0.684 0.267 0.072- 67 0.97 108 0.587 0.587 0.109- 79 1.00 109 0.689 0.765 0.071- 83 0.97 110 0.612 0.231 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 0.811 0.519 0.767- 100 0.97 116 0.538 0.572 0.804- 101 0.98 117 0.370 0.667 0.706- 94 0.98 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 0.303183870 0.089996030 0.609606200 0.095087420 0.398446480 0.149884770 0.088083260 0.382900580 0.462775670 0.346126680 0.371788480 0.228837960 0.341490730 0.350178980 0.536929920 0.123513520 0.632127470 0.382182410 0.374270200 0.625197460 0.306870530 0.315652130 0.597315950 0.613622850 0.108174080 0.896961160 0.146791780 0.082945370 0.876932690 0.463772410 0.354278110 0.872692210 0.228703300 0.339734500 0.841780860 0.538671080 0.619453500 0.174138420 0.386938210 0.864124340 0.099851340 0.308409650 0.810360830 0.123777420 0.617448220 0.591324000 0.369948790 0.148746830 0.594677060 0.425628210 0.461194030 0.841559710 0.348496770 0.229695660 0.832680200 0.353885450 0.536153500 0.626832200 0.679764250 0.385354210 0.870521790 0.605568120 0.305283710 0.813106870 0.658544300 0.653782470 0.598630590 0.870474400 0.147809220 0.584697250 0.925820420 0.463434500 0.851657300 0.851248390 0.226644050 0.834627470 0.855724960 0.545598090 0.963546870 0.389112970 0.650728820 0.540828260 0.223167080 0.652919200 0.608997350 0.494816930 0.720736440 0.066130040 0.018159820 0.103561910 0.076044610 0.031678540 0.438698210 0.296016230 0.243699780 0.268624250 0.304273920 0.188847790 0.552835340 0.148959930 0.271619060 0.107811100 0.150729670 0.279512670 0.415199250 0.412716250 0.492519190 0.268101670 0.353177070 0.441908460 0.594854230 0.459728000 0.311865900 0.184301580 0.442987220 0.377876510 0.480870870 0.217261260 0.438449830 0.194616580 0.192510590 0.406394830 0.514297410 0.261885800 0.073200270 0.356510000 0.150249080 0.074033030 0.637115270 0.008559350 0.147641230 0.336342060 0.896472150 0.231577630 0.658282180 0.045334420 0.523278400 0.109925120 0.065445830 0.530034350 0.431482710 0.302869110 0.745098970 0.268447790 0.372280010 0.688708520 0.560272470 0.160348100 0.765560370 0.106869640 0.138591090 0.781232660 0.412340780 0.416300640 0.995190500 0.268515350 0.373395870 0.945030300 0.591481280 0.471145720 0.812345780 0.185809180 0.434386930 0.873184210 0.483853580 0.228066920 0.937925540 0.192387240 0.181041310 0.867622900 0.519907180 0.271629630 0.580313010 0.358637480 0.023275980 0.645250800 0.327201400 0.925808480 0.542361640 0.678414740 0.552519190 0.990758500 0.104730600 0.570096510 0.083205720 0.441717140 0.811984560 0.197861670 0.256706140 0.781017680 0.201155940 0.556310440 0.645046160 0.239771430 0.108493720 0.653363360 0.327638500 0.410428400 0.873631380 0.447835650 0.283775420 0.916571560 0.429868240 0.586101650 0.969670490 0.332269280 0.186112200 0.941009910 0.329442710 0.487342570 0.710819450 0.408258950 0.194766300 0.700731260 0.437376310 0.514662660 0.753356380 0.100451130 0.360046030 0.665644870 0.105566650 0.653059690 0.502812360 0.188906410 0.338139770 0.393113170 0.150047630 0.663193020 0.548751600 0.491951550 0.105937890 0.582420420 0.581976160 0.438287040 0.820709270 0.698640310 0.251647190 0.823433740 0.718926020 0.587391130 0.649162050 0.738819110 0.107729870 0.642995080 0.833674090 0.411149580 0.884119760 0.947563390 0.281791850 0.881361330 0.978843050 0.594530700 0.979658240 0.837571410 0.183084820 0.931205900 0.831550840 0.486226350 0.721326350 0.912488240 0.191851980 0.687713340 0.908220530 0.519475550 0.770772090 0.624976230 0.359995680 0.666605930 0.581163950 0.664794890 0.514737690 0.684396840 0.334435130 0.402203990 0.614882060 0.672506950 0.553905760 0.345012250 0.698791950 0.541918270 0.277019960 0.586122040 0.834090120 0.784011980 0.699701800 0.120363170 0.367269710 0.672243740 0.157423590 0.649164180 0.622938290 0.737173430 0.452076050 0.763775210 0.503171070 0.578635750 0.764885510 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 0.612200910 0.230925330 0.562812850 0.081069840 0.016628090 0.618629570 0.770409090 0.860403150 0.696092110 0.146816600 0.270203640 0.673471950 0.108736190 0.617475070 0.656939760 0.810744960 0.518892880 0.767384990 0.537595330 0.572137910 0.804264230 0.369668940 0.666505690 0.705979220 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 0.30318387 0.08999603 0.60960620 0.09508742 0.39844648 0.14988477 0.08808326 0.38290058 0.46277567 0.34612668 0.37178848 0.22883796 0.34149073 0.35017898 0.53692992 0.12351352 0.63212747 0.38218241 0.37427020 0.62519746 0.30687053 0.31565213 0.59731595 0.61362285 0.10817408 0.89696116 0.14679178 0.08294537 0.87693269 0.46377241 0.35427811 0.87269221 0.22870330 0.33973450 0.84178086 0.53867108 0.61945350 0.17413842 0.38693821 0.86412434 0.09985134 0.30840965 0.81036083 0.12377742 0.61744822 0.59132400 0.36994879 0.14874683 0.59467706 0.42562821 0.46119403 0.84155971 0.34849677 0.22969566 0.83268020 0.35388545 0.53615350 0.62683220 0.67976425 0.38535421 0.87052179 0.60556812 0.30528371 0.81310687 0.65854430 0.65378247 0.59863059 0.87047440 0.14780922 0.58469725 0.92582042 0.46343450 0.85165730 0.85124839 0.22664405 0.83462747 0.85572496 0.54559809 0.96354687 0.38911297 0.65072882 0.54082826 0.22316708 0.65291920 0.60899735 0.49481693 0.72073644 0.06613004 0.01815982 0.10356191 0.07604461 0.03167854 0.43869821 0.29601623 0.24369978 0.26862425 0.30427392 0.18884779 0.55283534 0.14895993 0.27161906 0.10781110 0.15072967 0.27951267 0.41519925 0.41271625 0.49251919 0.26810167 0.35317707 0.44190846 0.59485423 0.45972800 0.31186590 0.18430158 0.44298722 0.37787651 0.48087087 0.21726126 0.43844983 0.19461658 0.19251059 0.40639483 0.51429741 0.26188580 0.07320027 0.35651000 0.15024908 0.07403303 0.63711527 0.00855935 0.14764123 0.33634206 0.89647215 0.23157763 0.65828218 0.04533442 0.52327840 0.10992512 0.06544583 0.53003435 0.43148271 0.30286911 0.74509897 0.26844779 0.37228001 0.68870852 0.56027247 0.16034810 0.76556037 0.10686964 0.13859109 0.78123266 0.41234078 0.41630064 0.99519050 0.26851535 0.37339587 0.94503030 0.59148128 0.47114572 0.81234578 0.18580918 0.43438693 0.87318421 0.48385358 0.22806692 0.93792554 0.19238724 0.18104131 0.86762290 0.51990718 0.27162963 0.58031301 0.35863748 0.02327598 0.64525080 0.32720140 0.92580848 0.54236164 0.67841474 0.55251919 0.99075850 0.10473060 0.57009651 0.08320572 0.44171714 0.81198456 0.19786167 0.25670614 0.78101768 0.20115594 0.55631044 0.64504616 0.23977143 0.10849372 0.65336336 0.32763850 0.41042840 0.87363138 0.44783565 0.28377542 0.91657156 0.42986824 0.58610165 0.96967049 0.33226928 0.18611220 0.94100991 0.32944271 0.48734257 0.71081945 0.40825895 0.19476630 0.70073126 0.43737631 0.51466266 0.75335638 0.10045113 0.36004603 0.66564487 0.10556665 0.65305969 0.50281236 0.18890641 0.33813977 0.39311317 0.15004763 0.66319302 0.54875160 0.49195155 0.10593789 0.58242042 0.58197616 0.43828704 0.82070927 0.69864031 0.25164719 0.82343374 0.71892602 0.58739113 0.64916205 0.73881911 0.10772987 0.64299508 0.83367409 0.41114958 0.88411976 0.94756339 0.28179185 0.88136133 0.97884305 0.59453070 0.97965824 0.83757141 0.18308482 0.93120590 0.83155084 0.48622635 0.72132635 0.91248824 0.19185198 0.68771334 0.90822053 0.51947555 0.77077209 0.62497623 0.35999568 0.66660593 0.58116395 0.66479489 0.51473769 0.68439684 0.33443513 0.40220399 0.61488206 0.67250695 0.55390576 0.34501225 0.69879195 0.54191827 0.27701996 0.58612204 0.83409012 0.78401198 0.69970180 0.12036317 0.36726971 0.67224374 0.15742359 0.64916418 0.62293829 0.73717343 0.45207605 0.76377521 0.50317107 0.57863575 0.76488551 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 0.61220091 0.23092533 0.56281285 0.08106984 0.01662809 0.61862957 0.77040909 0.86040315 0.69609211 0.14681660 0.27020364 0.67347195 0.10873619 0.61747507 0.65693976 0.81074496 0.51889288 0.76738499 0.53759533 0.57213791 0.80426423 0.36966894 0.66650569 0.70597922 position of ions in cartesian coordinates (Angst): 1.19570806 1.27653525 9.04833884 3.58958688 1.21708077 7.20073219 2.95432065 0.87695012 14.28165898 0.92656225 3.88259000 3.51145243 0.85831147 3.73110578 10.84176031 3.37276913 3.62282592 5.36114250 3.32759495 3.41225604 12.57902235 1.20355526 6.15965235 8.95364720 3.64700860 6.09212411 7.18926458 3.07581536 5.82043776 14.37575977 1.05408285 8.74027657 3.43899085 0.80824623 8.54511275 10.86511161 3.45219927 8.50379216 5.35798773 3.31048168 8.20258207 12.61981369 6.03615313 1.69686049 9.06506456 8.42030409 0.97298341 7.22532259 7.89641524 1.20612679 14.46537931 5.76205028 3.60489939 3.48479313 5.79472357 4.14745748 10.80470615 8.20042711 3.39586405 5.38123642 8.11390233 3.44837307 12.56083263 6.10805354 6.62384038 9.02795512 8.48264289 5.90084954 7.15208907 7.92317354 6.41706639 15.31660650 5.83324803 8.48218111 3.46282711 5.69747711 9.02149044 10.85719517 8.29882126 8.29483671 5.30974428 8.13287715 8.33845784 12.78209746 9.38910904 3.79164130 15.24506656 5.27000363 2.17461144 15.29638208 5.93426506 4.82165451 16.88518268 0.64439227 0.17695510 2.42621529 0.74100301 0.30868583 10.27768128 2.88447687 2.37468864 6.29324297 2.96494244 1.84019330 12.95164944 1.45151323 2.64674304 2.52576395 1.46875814 2.72366090 9.72715517 4.02163921 4.79926459 6.28100013 3.44147039 4.30609744 13.93605455 4.47973674 3.03892113 4.31775844 4.31660923 3.68214963 11.26568886 2.11706324 4.27239545 4.55941496 1.87588479 3.96004127 12.04879515 2.55189904 0.71328685 8.35220220 1.46407512 0.72140153 14.92613267 0.08340505 1.43866339 7.87971415 8.73551150 2.25656653 15.42202426 0.44175310 5.09899218 2.57529054 0.63772511 5.16482432 10.10863886 2.95125353 7.26048280 6.28910892 3.62761555 6.71099621 13.12588414 1.56248320 7.45986522 2.50370773 1.35047593 7.61258103 9.66018784 4.05656665 9.69745469 6.29069169 3.63848884 9.20867765 13.85703415 4.59099466 7.91575723 4.35307801 4.23280525 8.50858636 11.33556684 2.22235705 9.13944660 4.50718669 1.76412446 8.45439518 12.18021904 2.64684604 5.65475567 8.40204412 0.22680860 6.28753028 7.66556969 9.02137409 5.28494538 15.89368344 5.38392379 9.65426787 2.45359498 5.55520282 0.81078316 10.34840781 7.91223739 1.92802743 6.01402930 7.61048620 1.96012785 13.03306297 6.28553620 2.33640954 2.54175615 6.36658166 3.19261439 9.61538522 8.51294373 4.36385388 6.64819973 8.93136658 4.18877369 13.73100190 9.44877955 3.23773819 4.36017707 9.16950169 3.21019519 11.41730578 6.92645218 3.97820585 4.56292255 6.82814963 4.26193473 12.05735211 7.34094564 0.97882796 8.43504318 6.48625662 1.02867522 15.29967344 4.89956454 1.84076451 7.92183033 3.83062052 1.46211212 15.53707385 5.34721119 4.79373333 2.48187899 5.67529095 5.67096194 10.26804852 7.99725375 6.80777475 5.89550984 8.02380186 7.00544520 13.76121143 6.32564275 7.19928983 2.52386092 6.26554982 8.12358711 9.63228079 8.61514586 9.23336089 6.60172929 8.58826684 9.53815991 13.92847499 9.54610338 8.16156384 4.28925258 9.07396828 8.10289748 11.39115534 7.02883478 8.89157741 4.49464679 6.70129885 8.84999147 12.17010695 7.51064989 6.08996838 8.43386359 6.49562150 5.66304750 15.57460195 5.01576877 6.66898182 7.83503921 3.91920438 5.99160755 15.75527762 5.39743498 3.36190977 16.37107419 5.28062504 2.69937114 13.73147959 8.12764104 7.63966362 16.39238987 1.17285724 3.57879358 15.74911122 1.53398584 6.32566350 14.59399892 7.18325380 4.40517370 17.89348121 4.90305992 5.63841191 17.91949296 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 5.96548157 2.25021031 13.18539935 0.78997046 0.16202943 14.49305560 7.50711270 8.38404362 16.30782320 1.43062793 2.63295073 15.77788533 1.05956023 6.01687467 15.39057448 7.90015833 5.05625827 17.97804998 5.23850093 5.57509488 18.84204502 3.60217245 6.49464473 16.53945525 -------------------------------------------------------------------------------------------------------- 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 426146. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12080. 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 1349 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) : 0.4236872E+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 = 46102.33906699 -Hartree energ DENC = -76208.61693012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.96510161 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00863497 eigenvalues EBANDS = -1929.86644710 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.87207282 eV energy without entropy = 4236.88070779 energy(sigma->0) = 4236.87495114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3369 total energy-change (2. order) :-0.4665045E+04 (-0.4565790E+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 = 46102.33906699 -Hartree energ DENC = -76208.61693012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.96510161 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01128798 eigenvalues EBANDS = -6594.93119462 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.17275175 eV energy without entropy = -428.18403973 energy(sigma->0) = -428.17651441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5146950E+03 (-0.5125141E+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 = 46102.33906699 -Hartree energ DENC = -76208.61693012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.96510161 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.17961893 eigenvalues EBANDS = -7109.79453168 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.86775787 eV energy without entropy = -943.04737679 energy(sigma->0) = -942.92763084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1225958E+02 (-0.1221403E+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 = 46102.33906699 -Hartree energ DENC = -76208.61693012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.96510161 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18461620 eigenvalues EBANDS = -7122.05910940 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.12733832 eV energy without entropy = -955.31195452 energy(sigma->0) = -955.18887705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.4031379E+00 (-0.4025979E+00) number of electron 560.0000531 magnetization augmentation part 51.8825277 magnetization Broyden mixing: rms(total) = 0.81272E+01 rms(broyden)= 0.81216E+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 = 46102.33906699 -Hartree energ DENC = -76208.61693012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.96510161 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18407058 eigenvalues EBANDS = -7122.46170169 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.53047623 eV energy without entropy = -955.71454681 energy(sigma->0) = -955.59183309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) : 0.1079574E+03 (-0.4711858E+02) number of electron 560.0000445 magnetization augmentation part 42.2454945 magnetization Broyden mixing: rms(total) = 0.37637E+01 rms(broyden)= 0.37613E+01 rms(prec ) = 0.37974E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1332 1.1332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.33906699 -Hartree energ DENC = -77536.27769811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.79726060 PAW double counting = 45907.98099609 -45511.35181829 entropy T*S EENTRO = 0.06946150 eigenvalues EBANDS = -5746.84747741 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.57303764 eV energy without entropy = -847.64249914 energy(sigma->0) = -847.59619147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3516 total energy-change (2. order) : 0.6188353E+00 (-0.1478409E+01) number of electron 560.0000444 magnetization augmentation part 41.5611028 magnetization Broyden mixing: rms(total) = 0.14820E+01 rms(broyden)= 0.14817E+01 rms(prec ) = 0.15118E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2875 1.2659 1.3091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.33906699 -Hartree energ DENC = -77754.14219658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.94698598 PAW double counting = 65513.04714638 -65116.10172371 entropy T*S EENTRO = 0.10600521 eigenvalues EBANDS = -5539.86665762 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.95420236 eV energy without entropy = -847.06020757 energy(sigma->0) = -846.98953743 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.3071269E+00 (-0.1935673E+00) number of electron 560.0000449 magnetization augmentation part 41.7803416 magnetization Broyden mixing: rms(total) = 0.60684E+00 rms(broyden)= 0.60674E+00 rms(prec ) = 0.62683E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4727 1.0705 1.0705 2.2771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.33906699 -Hartree energ DENC = -77867.20547841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.02245650 PAW double counting = 75978.83513792 -75581.91033247 entropy T*S EENTRO = 0.03319668 eigenvalues EBANDS = -5430.47829362 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.64707542 eV energy without entropy = -846.68027210 energy(sigma->0) = -846.65814098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3570 total energy-change (2. order) : 0.7287164E-01 (-0.8361497E-01) number of electron 560.0000446 magnetization augmentation part 41.7056974 magnetization Broyden mixing: rms(total) = 0.15454E+00 rms(broyden)= 0.15432E+00 rms(prec ) = 0.16874E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3769 2.4830 1.1254 1.1254 0.7736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.33906699 -Hartree energ DENC = -77985.98497390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.97539980 PAW double counting = 82606.96325987 -82210.58019288 entropy T*S EENTRO = 0.02547340 eigenvalues EBANDS = -5316.02940804 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57420377 eV energy without entropy = -846.59967718 energy(sigma->0) = -846.58269491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3300 total energy-change (2. order) : 0.4042972E-01 (-0.1678339E-01) number of electron 560.0000445 magnetization augmentation part 41.6706977 magnetization Broyden mixing: rms(total) = 0.13260E+00 rms(broyden)= 0.13233E+00 rms(prec ) = 0.14854E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2654 2.5010 1.1930 1.1039 0.7646 0.7646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.33906699 -Hartree energ DENC = -78018.80754601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.13481896 PAW double counting = 83291.54078072 -82895.19371051 entropy T*S EENTRO = 0.08081283 eigenvalues EBANDS = -5284.34516803 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.53377406 eV energy without entropy = -846.61458689 energy(sigma->0) = -846.56071167 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3525 total energy-change (2. order) : 0.2890459E-01 (-0.7500398E-02) number of electron 560.0000447 magnetization augmentation part 41.6761547 magnetization Broyden mixing: rms(total) = 0.12464E+00 rms(broyden)= 0.12407E+00 rms(prec ) = 0.14613E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1530 2.5158 1.3466 1.0523 0.8423 0.8423 0.3187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.33906699 -Hartree energ DENC = -78023.91477390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.26127596 PAW double counting = 83125.90997387 -82729.51504984 entropy T*S EENTRO = 0.11776330 eigenvalues EBANDS = -5279.42029683 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50486947 eV energy without entropy = -846.62263277 energy(sigma->0) = -846.54412390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3768 total energy-change (2. order) : 0.1953764E-01 (-0.1033698E-01) number of electron 560.0000447 magnetization augmentation part 41.6726149 magnetization Broyden mixing: rms(total) = 0.86387E-01 rms(broyden)= 0.85881E-01 rms(prec ) = 0.98563E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0590 2.5413 1.3800 1.0572 0.8148 0.8148 0.4260 0.3791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.33906699 -Hartree energ DENC = -78031.30181743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.38458557 PAW double counting = 82983.60710436 -82587.17837515 entropy T*S EENTRO = 0.13092485 eigenvalues EBANDS = -5272.18399201 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48533183 eV energy without entropy = -846.61625669 energy(sigma->0) = -846.52897345 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3498 total energy-change (2. order) : 0.2610513E-02 (-0.5588461E-02) number of electron 560.0000445 magnetization augmentation part 41.6703036 magnetization Broyden mixing: rms(total) = 0.56031E-01 rms(broyden)= 0.55569E-01 rms(prec ) = 0.74037E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1014 2.5285 1.8489 0.9624 0.9624 0.9190 0.9190 0.3357 0.3357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.33906699 -Hartree energ DENC = -78040.52316455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.49531880 PAW double counting = 82936.01124148 -82539.56230358 entropy T*S EENTRO = 0.13544425 eigenvalues EBANDS = -5263.09549569 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48272132 eV energy without entropy = -846.61816557 energy(sigma->0) = -846.52786940 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3246 total energy-change (2. order) : 0.3836417E-03 (-0.7786494E-02) number of electron 560.0000446 magnetization augmentation part 41.6717066 magnetization Broyden mixing: rms(total) = 0.92980E-01 rms(broyden)= 0.92386E-01 rms(prec ) = 0.11489E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9871 2.5551 1.6436 0.9983 0.9983 1.0340 0.7167 0.3725 0.3725 0.1932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.33906699 -Hartree energ DENC = -78052.27377451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.61074148 PAW double counting = 82678.28941984 -82281.78618897 entropy T*S EENTRO = 0.14069236 eigenvalues EBANDS = -5251.51946585 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48233768 eV energy without entropy = -846.62303004 energy(sigma->0) = -846.52923513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3489 total energy-change (2. order) : 0.1094093E-01 (-0.3280500E-02) number of electron 560.0000446 magnetization augmentation part 41.6694217 magnetization Broyden mixing: rms(total) = 0.26281E-01 rms(broyden)= 0.25700E-01 rms(prec ) = 0.36262E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0382 2.5758 2.1421 0.9896 0.9896 0.9530 0.9530 0.8266 0.3630 0.3214 0.2679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.33906699 -Hartree energ DENC = -78053.93925869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.62406738 PAW double counting = 82721.44399274 -82324.94434058 entropy T*S EENTRO = 0.14024520 eigenvalues EBANDS = -5249.85234077 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47139675 eV energy without entropy = -846.61164194 energy(sigma->0) = -846.51814515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3021 total energy-change (2. order) : 0.1793411E-03 (-0.1123948E-02) number of electron 560.0000446 magnetization augmentation part 41.6702320 magnetization Broyden mixing: rms(total) = 0.25550E-01 rms(broyden)= 0.25485E-01 rms(prec ) = 0.35432E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0317 2.5451 2.4245 1.0319 1.0319 1.0338 1.0338 0.6366 0.6366 0.3898 0.3445 0.2404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.33906699 -Hartree energ DENC = -78068.69784200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.71793580 PAW double counting = 82538.35055600 -82141.80175340 entropy T*S EENTRO = 0.14360609 eigenvalues EBANDS = -5235.23995787 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47121741 eV energy without entropy = -846.61482349 energy(sigma->0) = -846.51908610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3219 total energy-change (2. order) : 0.5555227E-04 (-0.6100147E-03) number of electron 560.0000446 magnetization augmentation part 41.6688116 magnetization Broyden mixing: rms(total) = 0.21199E-01 rms(broyden)= 0.21147E-01 rms(prec ) = 0.29444E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0302 2.5778 2.5778 1.0998 1.0998 1.0826 1.0826 0.8206 0.5499 0.5499 0.3378 0.3378 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.33906699 -Hartree energ DENC = -78076.31230990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75220683 PAW double counting = 82485.27249634 -82088.70822428 entropy T*S EENTRO = 0.14562992 eigenvalues EBANDS = -5227.67719873 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47116185 eV energy without entropy = -846.61679177 energy(sigma->0) = -846.51970516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1005799E-02 (-0.3135349E-03) number of electron 560.0000446 magnetization augmentation part 41.6704085 magnetization Broyden mixing: rms(total) = 0.22112E-01 rms(broyden)= 0.22058E-01 rms(prec ) = 0.27991E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0704 2.7672 2.5903 1.3831 1.3831 1.1009 1.1009 0.8200 0.8200 0.5856 0.3951 0.3951 0.3288 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.33906699 -Hartree energ DENC = -78083.10063858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.77532927 PAW double counting = 82457.88898725 -82061.31021442 entropy T*S EENTRO = 0.14566815 eigenvalues EBANDS = -5220.92753730 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47216765 eV energy without entropy = -846.61783580 energy(sigma->0) = -846.52072370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3237 total energy-change (2. order) :-0.2729636E-02 (-0.5791501E-03) number of electron 560.0000446 magnetization augmentation part 41.6697550 magnetization Broyden mixing: rms(total) = 0.15319E-01 rms(broyden)= 0.15128E-01 rms(prec ) = 0.18571E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0866 3.0149 2.5284 2.0629 1.0802 1.0802 0.9935 0.9935 0.8284 0.6669 0.6669 0.2452 0.3596 0.3596 0.3319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.33906699 -Hartree energ DENC = -78094.13777967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80778468 PAW double counting = 82470.21636823 -82073.62932732 entropy T*S EENTRO = 0.14752401 eigenvalues EBANDS = -5209.93570519 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47489729 eV energy without entropy = -846.62242130 energy(sigma->0) = -846.52407196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.2967494E-02 (-0.2429121E-03) number of electron 560.0000446 magnetization augmentation part 41.6693607 magnetization Broyden mixing: rms(total) = 0.17915E-01 rms(broyden)= 0.17843E-01 rms(prec ) = 0.22235E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0983 3.4053 2.5917 1.7672 1.2648 1.2648 1.0241 0.9871 0.9871 0.6839 0.6839 0.4445 0.4445 0.3400 0.3400 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.33906699 -Hartree energ DENC = -78100.79529238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83044728 PAW double counting = 82497.57638118 -82100.99021201 entropy T*S EENTRO = 0.14869027 eigenvalues EBANDS = -5203.30411709 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47786478 eV energy without entropy = -846.62655505 energy(sigma->0) = -846.52742820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3336 total energy-change (2. order) :-0.1334825E-02 (-0.2212978E-03) number of electron 560.0000446 magnetization augmentation part 41.6689118 magnetization Broyden mixing: rms(total) = 0.89088E-02 rms(broyden)= 0.87662E-02 rms(prec ) = 0.11540E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1117 3.8641 2.6082 1.8285 1.3079 1.3079 1.0414 1.0161 1.0161 0.7243 0.7243 0.5199 0.5199 0.2455 0.3684 0.3684 0.3262 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.33906699 -Hartree energ DENC = -78103.82297871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84544818 PAW double counting = 82489.31443131 -82092.72859129 entropy T*S EENTRO = 0.14952228 eigenvalues EBANDS = -5200.29326936 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47919961 eV energy without entropy = -846.62872189 energy(sigma->0) = -846.52904037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1700771E-02 (-0.8563656E-04) number of electron 560.0000446 magnetization augmentation part 41.6681723 magnetization Broyden mixing: rms(total) = 0.98619E-02 rms(broyden)= 0.98268E-02 rms(prec ) = 0.12718E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1250 4.1933 2.6111 2.0413 1.2273 1.2273 1.0782 1.0782 1.0780 0.6924 0.6924 0.7023 0.7023 0.2455 0.4349 0.4349 0.3404 0.3445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.33906699 -Hartree energ DENC = -78106.29789844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85338820 PAW double counting = 82497.70958356 -82101.12584932 entropy T*S EENTRO = 0.14915492 eigenvalues EBANDS = -5197.82551727 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48090038 eV energy without entropy = -846.63005530 energy(sigma->0) = -846.53061869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3291 total energy-change (2. order) :-0.9378356E-03 (-0.2905187E-04) number of electron 560.0000446 magnetization augmentation part 41.6683798 magnetization Broyden mixing: rms(total) = 0.48674E-02 rms(broyden)= 0.48505E-02 rms(prec ) = 0.60964E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1782 4.8722 2.6266 2.1408 1.4666 1.1206 1.1206 1.1352 1.1352 0.7693 0.7693 0.7766 0.7766 0.6594 0.5060 0.2455 0.3935 0.3334 0.3597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.33906699 -Hartree energ DENC = -78107.97128698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85278945 PAW double counting = 82511.41576081 -82114.83338247 entropy T*S EENTRO = 0.14903630 eigenvalues EBANDS = -5196.15099330 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48183821 eV energy without entropy = -846.63087452 energy(sigma->0) = -846.53151698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.1242281E-02 (-0.2358889E-04) number of electron 560.0000446 magnetization augmentation part 41.6683977 magnetization Broyden mixing: rms(total) = 0.47572E-02 rms(broyden)= 0.47424E-02 rms(prec ) = 0.58938E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2308 5.7302 2.6742 2.4318 1.6395 1.2231 1.2231 1.0114 1.0114 0.7546 0.7546 0.9035 0.8192 0.8192 0.5472 0.5116 0.2455 0.3920 0.3334 0.3594 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.33906699 -Hartree energ DENC = -78109.71873100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85486759 PAW double counting = 82519.58205486 -82123.00272447 entropy T*S EENTRO = 0.14896589 eigenvalues EBANDS = -5194.40375134 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48308049 eV energy without entropy = -846.63204639 energy(sigma->0) = -846.53273579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2553 total energy-change (2. order) :-0.4774421E-03 (-0.1199362E-04) number of electron 560.0000446 magnetization augmentation part 41.6683345 magnetization Broyden mixing: rms(total) = 0.18903E-02 rms(broyden)= 0.18660E-02 rms(prec ) = 0.22476E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2762 6.3619 2.7113 2.5638 1.7221 1.2652 1.2652 1.1440 1.1440 1.0649 0.8631 0.8631 0.7380 0.7380 0.6328 0.6328 0.4813 0.2455 0.3952 0.3336 0.3583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.33906699 -Hartree energ DENC = -78110.61982349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85449907 PAW double counting = 82523.01797960 -82126.43970872 entropy T*S EENTRO = 0.14894444 eigenvalues EBANDS = -5193.50168681 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48355794 eV energy without entropy = -846.63250237 energy(sigma->0) = -846.53320608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2643 total energy-change (2. order) :-0.3792396E-03 (-0.4475970E-05) number of electron 560.0000446 magnetization augmentation part 41.6684419 magnetization Broyden mixing: rms(total) = 0.11204E-02 rms(broyden)= 0.11034E-02 rms(prec ) = 0.13795E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3254 6.8834 3.0125 2.5177 1.8526 1.8526 1.1993 1.1993 1.0757 1.0757 0.9379 0.9379 0.7340 0.7340 0.7078 0.7078 0.5843 0.4892 0.2455 0.3335 0.3940 0.3587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.33906699 -Hartree energ DENC = -78111.19005480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85367940 PAW double counting = 82522.60324822 -82126.02504964 entropy T*S EENTRO = 0.14892230 eigenvalues EBANDS = -5192.93092064 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48393718 eV energy without entropy = -846.63285948 energy(sigma->0) = -846.53357794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.1964844E-03 (-0.1201437E-05) number of electron 560.0000446 magnetization augmentation part 41.6684445 magnetization Broyden mixing: rms(total) = 0.14142E-02 rms(broyden)= 0.14086E-02 rms(prec ) = 0.18746E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3570 7.4106 3.1851 2.5573 2.1883 1.7213 1.2502 1.2502 1.0183 1.0183 1.0538 1.0538 0.7294 0.7294 0.7880 0.7880 0.6475 0.6475 0.4859 0.2455 0.3336 0.3586 0.3944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.33906699 -Hartree energ DENC = -78111.39495595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85263859 PAW double counting = 82521.07066769 -82124.49242543 entropy T*S EENTRO = 0.14889627 eigenvalues EBANDS = -5192.72519280 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48413366 eV energy without entropy = -846.63302993 energy(sigma->0) = -846.53376575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.5547966E-04 (-0.9203071E-06) number of electron 560.0000446 magnetization augmentation part 41.6684299 magnetization Broyden mixing: rms(total) = 0.71024E-03 rms(broyden)= 0.70716E-03 rms(prec ) = 0.86488E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3636 7.5088 3.1673 2.5601 2.1317 2.1317 1.3185 1.3185 1.0781 1.0781 1.0584 1.0584 0.7338 0.7338 0.8143 0.8143 0.7155 0.7155 0.6074 0.4868 0.2455 0.3335 0.3586 0.3943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.33906699 -Hartree energ DENC = -78111.47588707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85304324 PAW double counting = 82521.04731671 -82124.46892285 entropy T*S EENTRO = 0.14889205 eigenvalues EBANDS = -5192.64486921 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48418914 eV energy without entropy = -846.63308119 energy(sigma->0) = -846.53381982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.2295800E-04 (-0.3143868E-06) number of electron 560.0000446 magnetization augmentation part 41.6684274 magnetization Broyden mixing: rms(total) = 0.49515E-03 rms(broyden)= 0.49427E-03 rms(prec ) = 0.61027E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4021 7.7188 3.7320 2.6187 2.2556 2.2556 1.3538 1.3538 1.1204 1.1204 1.0995 1.0995 0.7353 0.7353 0.8681 0.8681 0.7704 0.7704 0.7369 0.6197 0.2455 0.4866 0.3335 0.3586 0.3943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.33906699 -Hartree energ DENC = -78111.44181293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85294230 PAW double counting = 82521.09102693 -82124.51244493 entropy T*S EENTRO = 0.14884857 eigenvalues EBANDS = -5192.67901002 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48421210 eV energy without entropy = -846.63306067 energy(sigma->0) = -846.53382829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1941 total energy-change (2. order) :-0.2262838E-04 (-0.2074810E-06) number of electron 560.0000446 magnetization augmentation part 41.6684134 magnetization Broyden mixing: rms(total) = 0.21522E-03 rms(broyden)= 0.21245E-03 rms(prec ) = 0.24630E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4035 7.9129 3.7294 2.6335 2.5665 1.6100 1.3908 1.3908 1.2196 1.2196 1.2849 1.2849 1.0189 0.8730 0.8730 0.7335 0.7335 0.7518 0.7518 0.6495 0.6421 0.4865 0.2455 0.3943 0.3586 0.3335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.33906699 -Hartree energ DENC = -78111.42766028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85313685 PAW double counting = 82521.13561727 -82124.55699487 entropy T*S EENTRO = 0.14881388 eigenvalues EBANDS = -5192.69338556 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48423473 eV energy without entropy = -846.63304861 energy(sigma->0) = -846.53383935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.5145841E-05 (-0.1252800E-06) number of electron 560.0000446 magnetization augmentation part 41.6684134 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46102.33906699 -Hartree energ DENC = -78111.42888582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85336841 PAW double counting = 82520.58462948 -82124.00594073 entropy T*S EENTRO = 0.14880988 eigenvalues EBANDS = -5192.69245906 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48423987 eV energy without entropy = -846.63304975 energy(sigma->0) = -846.53384316 -------------------------------------------------------------------------------------------------------- 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 57530.45089 57558.53264-68986.83326 15.82074 289.93063 -175.78704 Hartree 67645.24146 67315.56005-56849.28518 32.75574 287.07358 -65.70423 E(xc) -2611.19359 -2609.30237 -2610.87034 0.83670 -0.11708 -0.42739 Local ************************117946.04513 -24.09552 -580.31720 200.14923 n-local -802.44470 -794.57605 -778.05801 -8.96673 -1.04913 -3.10104 augment 337.09929 331.04353 328.68035 -0.41826 0.34879 2.92466 Kinetic 10561.47186 10464.22466 10424.97151 -8.49517 3.88310 44.36811 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.3468086 -25.2036805 -41.7526139 7.4375062 -0.2473115 2.4223029 in kB -11.0534105 -18.1527401 -30.0719710 5.3568016 -0.1781241 1.7446434 external PRESSURE = -19.7593739 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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----------------------------------------------------------------------------------- 1.19571 1.27654 9.04834 -0.041076 0.026766 0.024806 3.58959 1.21708 7.20073 -0.062581 -0.050901 0.025614 2.95432 0.87695 14.28166 0.053711 -0.085162 -0.113046 0.92656 3.88259 3.51145 -0.025612 -0.002674 0.085210 0.85831 3.73111 10.84176 -0.218846 0.305348 -0.664822 3.37277 3.62283 5.36114 0.018085 0.009565 0.073845 3.32759 3.41226 12.57902 -0.035316 -0.058576 0.056492 1.20356 6.15965 8.95365 -0.045134 -0.141815 0.102224 3.64701 6.09212 7.18926 0.032152 0.017303 0.112177 3.07582 5.82044 14.37576 -0.056943 -0.056391 0.149687 1.05408 8.74028 3.43899 0.015263 0.000932 0.094734 0.80825 8.54511 10.86511 0.195886 -0.056525 -0.056119 3.45220 8.50379 5.35799 -0.002193 -0.043491 0.094668 3.31048 8.20258 12.61981 0.070560 0.136948 -0.086408 6.03615 1.69686 9.06506 0.067000 -0.096102 -0.224105 8.42030 0.97298 7.22532 0.070557 0.000582 -0.000792 7.89642 1.20613 14.46538 0.056097 -0.002398 0.038028 5.76205 3.60490 3.48479 0.011883 0.020594 0.081722 5.79472 4.14746 10.80471 -0.175387 0.885623 -0.300503 8.20043 3.39586 5.38124 0.033727 -0.002098 0.099261 8.11390 3.44837 12.56083 -0.002564 0.021094 0.021992 6.10805 6.62384 9.02796 -0.051771 -0.063448 0.109902 8.48264 5.90085 7.15209 -0.008429 0.032540 0.090005 7.92317 6.41707 15.31661 -0.089988 0.004847 0.017774 5.83325 8.48218 3.46283 -0.000204 0.014057 0.088810 5.69748 9.02149 10.85720 0.345563 -0.672750 0.540835 8.29882 8.29484 5.30974 0.011068 -0.016254 0.128895 8.13288 8.33846 12.78210 0.033887 0.132716 -0.084215 9.38911 3.79164 15.24507 -0.025022 -0.079363 0.001931 5.27000 2.17461 15.29638 -0.015695 -0.039190 -0.030945 5.93427 4.82165 16.88518 -0.112810 0.129260 0.091017 0.64439 0.17696 2.42622 -0.010984 -0.009211 -0.033424 0.74100 0.30869 10.27768 -0.115438 0.015785 -0.092376 2.88448 2.37469 6.29324 -0.005012 0.041309 -0.021251 2.96494 1.84019 12.95165 0.013092 0.011978 -0.013683 1.45151 2.64674 2.52576 0.006091 0.007162 -0.042179 1.46876 2.72366 9.72716 -0.025136 -0.085140 -0.038343 4.02164 4.79926 6.28100 0.009221 -0.110838 -0.060464 3.44147 4.30610 13.93605 -0.018272 0.021993 0.032710 4.47974 3.03892 4.31776 0.056200 -0.021927 -0.051549 4.31661 3.68215 11.26569 -0.469927 -0.664108 1.245724 2.11706 4.27240 4.55941 -0.071800 0.018423 -0.055151 1.87588 3.96004 12.04880 -0.005304 -0.009469 -0.014136 2.55190 0.71329 8.35220 0.039044 0.001439 -0.026674 1.46408 0.72140 14.92613 0.008119 -0.005180 0.005738 0.08341 1.43866 7.87971 -0.019284 0.027175 -0.037743 8.73551 2.25657 15.42202 -0.004423 0.091921 -0.017773 0.44175 5.09899 2.57529 0.004441 -0.002560 -0.019842 0.63773 5.16482 10.10864 -0.232512 0.112027 -0.333049 2.95125 7.26048 6.28911 -0.023908 0.083768 -0.069435 3.62762 6.71100 13.12588 -0.024509 -0.041152 -0.093085 1.56248 7.45987 2.50371 0.002120 -0.013127 -0.034516 1.35048 7.61258 9.66019 -0.027272 0.090895 0.062153 4.05657 9.69745 6.29069 0.017196 -0.062396 -0.043574 3.63849 9.20868 13.85703 -0.059123 0.044968 0.066253 4.59099 7.91576 4.35308 0.062289 0.007916 -0.044972 4.23281 8.50859 11.33557 0.357996 0.236252 -0.461086 2.22236 9.13945 4.50719 -0.069209 0.020646 -0.057197 1.76412 8.45440 12.18022 -0.044678 0.049195 -0.003742 2.64685 5.65476 8.40204 0.022525 0.020431 -0.053561 0.22681 6.28753 7.66557 0.007408 0.044415 -0.052332 9.02137 5.28495 15.89368 0.139090 -0.018686 -0.014155 5.38392 9.65427 2.45359 0.028231 -0.019275 -0.029654 5.55520 0.81078 10.34841 0.083648 -0.038958 0.244231 7.91224 1.92803 6.01403 -0.024065 0.064156 -0.029051 7.61049 1.96013 13.03306 -0.033477 0.003842 0.002416 6.28554 2.33641 2.54176 -0.006894 -0.006241 -0.034049 6.36658 3.19261 9.61539 0.058819 -0.045112 0.203594 8.51294 4.36385 6.64820 -0.006838 -0.108729 -0.089406 8.93137 4.18877 13.73100 -0.023439 0.027600 0.014490 9.44878 3.23774 4.36018 0.094021 -0.016984 -0.078318 9.16950 3.21020 11.41731 1.132959 -0.311100 -1.785383 6.92645 3.97821 4.56292 -0.072071 0.021552 -0.052229 6.82815 4.26193 12.05735 0.002862 0.001400 0.001130 7.34095 0.97883 8.43504 -0.102029 0.033424 0.067296 6.48626 1.02868 15.29967 0.080969 -0.131860 -0.013694 4.89956 1.84076 7.92183 0.039325 0.016913 0.054542 3.83062 1.46211 15.53707 -0.125044 -0.012745 0.009520 5.34721 4.79373 2.48188 0.013607 0.008718 -0.048210 5.67529 5.67096 10.26805 -0.191594 0.019355 -0.312285 7.99725 6.80777 5.89551 -0.019224 0.075015 -0.069377 8.02380 7.00545 13.76121 0.020971 -0.017158 -0.041415 6.32564 7.19929 2.52386 0.009350 0.001219 -0.031274 6.26555 8.12359 9.63228 -0.013993 0.114595 -0.058232 8.61515 9.23336 6.60173 0.005701 -0.073986 -0.061949 8.58827 9.53816 13.92847 -0.022266 -0.010745 -0.006124 9.54610 8.16156 4.28925 0.094808 -0.005484 -0.074791 9.07397 8.10290 11.39116 -1.001504 0.224485 2.074740 7.02883 8.89158 4.49465 -0.086498 0.052667 -0.077836 6.70130 8.84999 12.17011 0.015691 -0.015461 0.009076 7.51065 6.08997 8.43386 -0.002120 -0.016693 -0.027655 6.49562 5.66305 15.57460 -0.000186 -0.014581 0.021293 5.01577 6.66898 7.83504 -0.033304 0.013938 -0.081486 3.91920 5.99161 15.75528 -0.284301 0.428280 0.534382 5.39743 3.36191 16.37107 0.070533 0.104385 0.122007 5.28063 2.69937 13.73148 -0.035389 0.044098 -0.053911 8.12764 7.63966 16.39239 0.033943 0.068047 0.042626 1.17286 3.57879 15.74911 0.027936 0.013385 0.010212 1.53399 6.32566 14.59400 -0.007212 -0.021158 -0.030027 7.18325 4.40517 17.89348 0.191698 -0.012280 0.051159 4.90306 5.63841 17.91949 0.391706 -0.222519 0.407556 0.95210 1.12076 2.52247 -0.001087 -0.003921 0.005114 1.89314 2.93082 1.70904 0.006719 -0.012200 0.018482 0.88183 5.99330 2.57623 -0.000657 -0.007734 0.010533 1.99364 7.70856 1.66965 0.000996 -0.009836 0.033980 5.71907 0.84666 2.54068 0.000979 -0.013132 -0.012587 6.66177 2.60193 1.68657 0.001443 -0.006382 0.023398 5.72170 5.71592 2.54705 0.005381 -0.006409 0.007908 6.71525 7.45201 1.67072 0.007515 -0.012684 0.030308 5.96548 2.25021 13.18540 -0.010847 0.035510 0.017391 0.78997 0.16203 14.49306 -0.037933 -0.002501 -0.001394 7.50711 8.38404 16.30782 0.050912 0.018677 0.046334 1.43063 2.63295 15.77789 -0.008197 0.045901 0.001102 1.05956 6.01687 15.39057 0.007760 0.021820 -0.057089 7.90016 5.05626 17.97805 0.037681 -0.071703 -0.017482 5.23850 5.57509 18.84205 -0.142121 -0.012686 -0.481504 3.60217 6.49464 16.53946 0.212220 -0.373663 -0.604369 ----------------------------------------------------------------------------------- total drift: 0.035163 -0.014639 0.075609 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.4842398728 eV energy without entropy= -846.6330497488 energy(sigma->0) = -846.53384316 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.630 0.984 0.501 2.115 4 0.627 0.982 0.504 2.113 5 0.624 0.997 0.531 2.151 6 0.619 0.975 0.509 2.103 7 0.608 0.933 0.477 2.017 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.632 0.994 0.509 2.135 11 0.627 0.983 0.505 2.115 12 0.620 0.984 0.518 2.122 13 0.619 0.974 0.508 2.102 14 0.628 1.002 0.531 2.161 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.948 0.473 2.041 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.520 2.130 20 0.617 0.981 0.520 2.118 21 0.637 1.033 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 0.937 0.462 2.017 25 0.629 0.983 0.501 2.112 26 0.615 0.966 0.502 2.084 27 0.617 0.981 0.519 2.116 28 0.597 0.883 0.424 1.904 29 0.622 0.953 0.471 2.046 30 0.625 0.976 0.497 2.097 31 0.616 0.935 0.459 2.010 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 2.973 0.006 4.215 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 3.001 0.006 4.244 40 1.235 2.990 0.006 4.230 41 1.234 2.979 0.005 4.218 42 1.234 2.991 0.005 4.230 43 1.238 3.004 0.006 4.248 44 1.235 2.992 0.006 4.232 45 1.239 2.970 0.010 4.219 46 1.230 3.006 0.005 4.241 47 1.237 2.959 0.006 4.201 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 2.994 0.006 4.240 52 1.238 2.972 0.010 4.219 53 1.233 3.002 0.005 4.240 54 1.233 2.993 0.005 4.231 55 1.241 2.984 0.007 4.232 56 1.235 2.990 0.006 4.231 57 1.232 3.006 0.005 4.244 58 1.234 2.992 0.005 4.231 59 1.234 2.997 0.005 4.236 60 1.235 2.990 0.006 4.231 61 1.233 3.001 0.005 4.240 62 1.241 2.954 0.006 4.201 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 2.989 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 2.999 0.006 4.243 75 1.231 3.006 0.005 4.242 76 1.240 2.955 0.007 4.202 77 1.231 3.006 0.005 4.241 78 1.242 2.975 0.007 4.225 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 2.953 0.005 4.196 89 1.233 2.993 0.005 4.232 90 1.229 2.981 0.004 4.214 91 1.231 3.009 0.005 4.245 92 1.239 2.971 0.006 4.217 93 1.230 3.008 0.005 4.243 94 1.241 2.975 0.009 4.225 95 1.228 3.002 0.004 4.235 96 1.246 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 2.953 0.011 4.208 101 1.249 2.933 0.011 4.193 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.154 111 0.148 0.006 0.000 0.154 112 0.153 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.156 115 0.153 0.006 0.000 0.159 116 0.151 0.005 0.000 0.157 117 0.147 0.005 0.000 0.153 -------------------------------------------------- tot 108.13 239.30 16.11 363.54 total amount of memory used by VASP MPI-rank0 426146. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12080. 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): 1087.025 User time (sec): 874.525 System time (sec): 212.500 Elapsed time (sec): 1087.783 Maximum memory used (kb): 948500. Average memory used (kb): N/A Minor page faults: 330785 Major page faults: 0 Voluntary context switches: 26062